Wall clock time and date at job start Tue Jan 14 2020 11:49:31 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52997 * 1 3 3 C 1.53003 * 110.35208 * 2 1 4 4 O 1.44321 * 110.39017 * 122.30127 * 2 1 3 5 Xx 1.43470 * 104.66284 * 95.12817 * 4 2 1 6 5 C 1.56998 * 127.55668 * 219.60743 * 5 4 2 7 6 C 1.53043 * 109.46151 * 300.02912 * 6 5 4 8 7 C 1.53186 * 109.31256 * 178.60148 * 7 6 5 9 8 N 1.46923 * 108.76877 * 54.65008 * 8 7 6 10 9 C 1.34781 * 120.62775 * 126.40085 * 9 8 7 11 10 O 1.21277 * 119.99812 * 179.97438 * 10 9 8 12 11 C 1.50696 * 120.00276 * 359.97438 * 10 9 8 13 12 S 1.81001 * 109.47441 * 179.97438 * 12 10 9 14 13 C 1.76200 * 100.00232 * 179.97438 * 13 12 10 15 14 N 1.30192 * 125.67830 * 359.69362 * 14 13 12 16 15 N 1.40158 * 108.03429 * 179.90687 * 15 14 13 17 16 C 1.34907 * 107.41256 * 0.35662 * 16 15 14 18 17 O 1.21831 * 126.21973 * 179.76680 * 17 16 15 19 18 N 1.34791 * 107.57199 * 359.78707 * 17 16 15 20 19 C 1.46926 * 118.74198 * 306.38878 * 9 8 7 21 20 C 1.53041 * 109.46111 * 179.97438 * 6 5 4 22 21 O 1.43480 * 104.88998 * 39.58618 * 5 4 2 23 22 C 1.44575 * 104.70970 * 320.45780 * 22 5 4 24 23 C 1.53001 * 110.42301 * 264.84357 * 23 22 5 25 24 C 1.53001 * 110.47891 * 142.36863 * 23 22 5 26 25 H 1.09002 * 109.47153 * 60.69907 * 1 2 3 27 26 H 1.09001 * 109.46832 * 300.70098 * 1 2 3 28 27 H 1.09004 * 109.47261 * 180.70079 * 1 2 3 29 28 H 1.08994 * 109.46784 * 59.30130 * 3 2 1 30 29 H 1.08996 * 109.47121 * 179.29801 * 3 2 1 31 30 H 1.08992 * 109.46872 * 299.29898 * 3 2 1 32 31 H 1.09002 * 109.45656 * 59.99977 * 6 5 4 33 32 H 1.09000 * 109.49158 * 298.56562 * 7 6 5 34 33 H 1.08999 * 109.49805 * 58.65622 * 7 6 5 35 34 H 1.09007 * 109.59584 * 294.86459 * 8 7 6 36 35 H 1.09000 * 109.70006 * 174.50406 * 8 7 6 37 36 H 1.09004 * 109.46812 * 299.99817 * 12 10 9 38 37 H 1.09005 * 109.47287 * 59.99545 * 12 10 9 39 38 H 0.97001 * 126.29999 * 180.14626 * 16 15 14 40 39 H 1.08995 * 109.58222 * 293.81731 * 20 9 8 41 40 H 1.08998 * 109.70606 * 173.46388 * 20 9 8 42 41 H 1.08997 * 109.49909 * 301.34073 * 21 6 5 43 42 H 1.09002 * 109.49693 * 61.43484 * 21 6 5 44 43 H 1.09004 * 109.46472 * 175.14598 * 24 23 22 45 44 H 1.08999 * 109.47007 * 295.13811 * 24 23 22 46 45 H 1.08995 * 109.47253 * 55.14331 * 24 23 22 47 46 H 1.08992 * 109.47509 * 304.82295 * 25 23 22 48 47 H 1.08998 * 109.46958 * 64.83114 * 25 23 22 49 48 H 1.09006 * 109.46591 * 184.82397 * 25 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1434 5 6 1.9997 -3.4070 1.3961 6 6 2.8085 -3.4531 2.6945 7 6 2.5100 -4.7627 3.4310 8 7 2.7669 -5.8865 2.5201 9 6 3.5896 -6.8905 2.8832 10 8 3.7932 -7.8127 2.1224 11 6 4.2564 -6.8670 4.2344 12 16 5.2896 -8.3411 4.4230 13 6 5.9291 -8.0616 6.0409 14 7 5.6638 -7.0342 6.7952 15 7 6.3641 -7.1877 7.9996 16 6 7.0574 -8.3422 7.9191 17 8 7.7867 -8.8054 8.7781 18 7 6.7969 -8.8902 6.7155 19 6 2.1097 -5.8952 1.2060 20 6 2.4125 -4.5727 0.4946 21 8 2.8254 -1.8661 -0.6565 22 6 2.0674 -0.7725 -1.2220 23 6 0.9089 -1.3066 -2.0667 24 6 2.9733 0.1271 -2.0652 25 1 -0.3633 0.5029 -0.8962 26 1 -0.3633 0.5247 0.8837 27 1 -0.3634 -1.0276 0.0126 28 1 1.6966 1.9576 0.8836 29 1 3.1519 1.4178 0.0126 30 1 1.7170 1.9500 -0.8962 31 1 0.9373 -3.4850 1.6271 32 1 3.8722 -3.4002 2.4626 33 1 2.5310 -2.6092 3.3262 34 1 1.4657 -4.7768 3.7432 35 1 3.1542 -4.8471 4.3063 36 1 4.8770 -5.9748 4.3177 37 1 3.4956 -6.8546 5.0149 38 1 6.3548 -6.5749 8.7514 39 1 1.0329 -6.0016 1.3368 40 1 2.4894 -6.7256 0.6108 41 1 1.8532 -4.5259 -0.4397 42 1 3.4801 -4.5091 0.2837 43 1 0.2982 -0.4731 -2.4140 44 1 1.3050 -1.8491 -2.9251 45 1 0.2981 -1.9777 -1.4629 46 1 3.8148 0.4646 -1.4603 47 1 3.3441 -0.4330 -2.9236 48 1 2.4059 0.9907 -2.4124 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300024353831.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:49:31 Heat of formation + Delta-G solvation = 57.407960 kcal Electronic energy + Delta-G solvation = -31679.082012 eV Core-core repulsion = 27131.870114 eV Total energy + Delta-G solvation = -4547.211897 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.170 amu Computer time = 5.13 seconds Orbital eigenvalues (eV) -40.79993 -39.41337 -38.34462 -37.98388 -34.96278 -33.58515 -32.96113 -32.34750 -30.76689 -30.15414 -29.95205 -29.19790 -28.75002 -27.87434 -25.71513 -25.44532 -24.07303 -22.20046 -21.74555 -21.26349 -19.81497 -19.30629 -17.76847 -17.67879 -16.85662 -16.21265 -16.14471 -15.82461 -15.42779 -15.34576 -15.04510 -14.89975 -14.58303 -14.41212 -14.03827 -13.95240 -13.83796 -13.67218 -13.45334 -13.26925 -13.09490 -12.74449 -12.69518 -12.59101 -12.47320 -12.21275 -12.16167 -12.14794 -11.81112 -11.69601 -11.54081 -11.36972 -11.23061 -11.05082 -10.96861 -10.86712 -10.32727 -10.07226 -9.58870 -9.03048 -8.78892 -8.75768 -8.42301 -8.17188 -7.94272 -7.04051 -6.32783 -4.59894 -1.42132 1.66112 2.17216 2.37636 2.76047 3.50216 3.53548 3.60042 3.79677 3.81640 3.94173 4.24145 4.34566 4.59727 4.60481 4.73746 4.75646 4.77964 4.87669 4.90012 4.96223 5.02043 5.04229 5.06410 5.10751 5.22080 5.30340 5.31973 5.33849 5.36927 5.41407 5.43962 5.52405 5.53807 5.58682 5.68740 5.77291 5.77703 5.88943 5.98533 6.17213 6.38951 6.54237 6.82151 6.92272 7.37410 7.51621 7.60690 8.07357 8.44482 9.91072 10.22606 Molecular weight = 356.17amu Principal moments of inertia in cm(-1) A = 0.018188 B = 0.001986 C = 0.001881 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1539.101208 B =14092.713263 C =14885.443998 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.148 3.852 3 C -0.145 4.145 4 O -0.557 6.557 5 C 0.306 3.694 6 C -0.179 4.179 7 C 0.122 3.878 8 N -0.625 5.625 9 C 0.544 3.456 10 O -0.503 6.503 11 C -0.158 4.158 12 S 0.062 5.938 13 C 0.200 3.800 14 N -0.398 5.398 15 N -0.583 5.583 16 C 0.580 3.420 17 O -0.645 6.645 18 N -0.650 5.650 19 C 0.129 3.871 20 C -0.173 4.173 21 O -0.550 6.550 22 C 0.146 3.854 23 C -0.151 4.151 24 C -0.144 4.144 25 H 0.056 0.944 26 H 0.060 0.940 27 H 0.058 0.942 28 H 0.060 0.940 29 H 0.064 0.936 30 H 0.056 0.944 31 H 0.134 0.866 32 H 0.108 0.892 33 H 0.122 0.878 34 H 0.092 0.908 35 H 0.126 0.874 36 H 0.121 0.879 37 H 0.121 0.879 38 H 0.404 0.596 39 H 0.087 0.913 40 H 0.127 0.873 41 H 0.115 0.885 42 H 0.109 0.891 43 H 0.057 0.943 44 H 0.060 0.940 45 H 0.058 0.942 46 H 0.064 0.936 47 H 0.060 0.940 48 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.564 16.190 -18.746 32.194 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.209 4.209 2 C 0.089 3.911 3 C -0.202 4.202 4 O -0.495 6.495 5 C 0.283 3.717 6 C -0.217 4.217 7 C -0.002 4.002 8 N -0.360 5.360 9 C 0.332 3.668 10 O -0.376 6.376 11 C -0.309 4.309 12 S 0.287 5.713 13 C -0.193 4.193 14 N -0.242 5.242 15 N -0.333 5.333 16 C 0.272 3.728 17 O -0.529 6.529 18 N -0.424 5.424 19 C 0.006 3.994 20 C -0.211 4.211 21 O -0.488 6.488 22 C 0.087 3.913 23 C -0.209 4.209 24 C -0.202 4.202 25 H 0.075 0.925 26 H 0.079 0.921 27 H 0.077 0.923 28 H 0.079 0.921 29 H 0.083 0.917 30 H 0.075 0.925 31 H 0.151 0.849 32 H 0.127 0.873 33 H 0.140 0.860 34 H 0.110 0.890 35 H 0.144 0.856 36 H 0.139 0.861 37 H 0.139 0.861 38 H 0.245 0.755 39 H 0.105 0.895 40 H 0.145 0.855 41 H 0.134 0.866 42 H 0.128 0.872 43 H 0.076 0.924 44 H 0.079 0.921 45 H 0.077 0.923 46 H 0.083 0.917 47 H 0.079 0.921 48 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges -19.654 14.078 -19.164 30.850 hybrid contribution -0.172 2.524 1.274 2.832 sum -19.826 16.602 -17.890 31.444 Atomic orbital electron populations 1.22497 0.95191 1.01867 1.01335 1.22960 0.90645 0.89288 0.88176 1.22402 1.02334 0.94401 1.01092 1.94990 1.79239 1.51481 1.23750 1.32080 0.98970 0.56327 0.84281 1.23095 1.04694 0.99342 0.94555 1.22140 1.04421 0.80792 0.92814 1.48381 1.47520 1.23026 1.17099 1.20039 0.77445 0.81219 0.88094 1.90772 1.60168 1.33631 1.53037 1.23603 1.04130 1.05851 0.97336 1.85730 1.53285 1.23992 1.08335 1.25884 0.99607 0.94603 0.99178 1.76811 1.26851 1.24361 0.96179 1.48598 1.45412 1.24290 1.15008 1.19508 0.83903 0.81163 0.88199 1.90714 1.46446 1.69831 1.45882 1.74375 1.29201 1.30992 1.07825 1.21909 0.98534 0.95086 0.83894 1.23095 1.07638 0.89029 1.01324 1.95043 1.67199 1.43062 1.43489 1.23042 0.91669 0.91017 0.85562 1.22484 0.98415 1.00801 0.99172 1.22391 0.99802 0.99077 0.98886 0.92458 0.92102 0.92337 0.92099 0.91703 0.92512 0.84874 0.87311 0.86023 0.88964 0.85588 0.86084 0.86129 0.75548 0.89525 0.85470 0.86633 0.87241 0.92424 0.92099 0.92326 0.91699 0.92093 0.92465 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -1.40 7.78 37.16 0.29 -1.11 16 2 C 0.15 1.82 1.57 -89.97 -0.14 1.68 16 3 C -0.15 -1.57 7.78 37.16 0.29 -1.28 16 4 O -0.56 -8.57 14.24 -59.50 -0.85 -9.42 16 5 C 0.31 1.71 6.43 -26.69 -0.17 1.54 16 6 C -0.18 -0.89 6.08 -26.61 -0.16 -1.05 16 7 C 0.12 0.48 6.34 -3.72 -0.02 0.46 16 8 N -0.62 -4.11 2.97 -172.78 -0.51 -4.62 16 9 C 0.54 6.10 7.72 -10.99 -0.08 6.01 16 10 O -0.50 -7.36 15.28 5.56 0.08 -7.28 16 11 C -0.16 -2.07 4.02 36.00 0.14 -1.92 16 12 S 0.06 1.20 21.45 -107.50 -2.31 -1.11 16 13 C 0.20 5.09 8.33 -88.19 -0.73 4.36 16 14 N -0.40 -9.72 11.98 30.72 0.37 -9.36 16 15 N -0.58 -15.39 7.39 27.70 0.20 -15.19 16 16 C 0.58 18.11 9.41 -86.79 -0.82 17.29 16 17 O -0.65 -21.89 18.06 5.07 0.09 -21.80 16 18 N -0.65 -19.80 11.63 -16.33 -0.19 -19.99 16 19 C 0.13 0.58 6.43 -3.71 -0.02 0.55 16 20 C -0.17 -0.86 5.38 -26.61 -0.14 -1.00 16 21 O -0.55 -8.42 13.69 -59.50 -0.81 -9.23 16 22 C 0.15 1.79 1.57 -89.97 -0.14 1.64 16 23 C -0.15 -1.39 7.79 37.16 0.29 -1.10 16 24 C -0.14 -1.56 7.79 37.16 0.29 -1.27 16 25 H 0.06 0.42 6.90 -51.93 -0.36 0.06 16 26 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 27 H 0.06 0.50 6.71 -51.93 -0.35 0.16 16 28 H 0.06 0.64 8.14 -51.93 -0.42 0.21 16 29 H 0.06 0.77 6.71 -51.93 -0.35 0.42 16 30 H 0.06 0.47 6.91 -51.93 -0.36 0.12 16 31 H 0.13 0.27 8.14 -51.93 -0.42 -0.16 16 32 H 0.11 0.73 8.14 -51.93 -0.42 0.31 16 33 H 0.12 0.60 8.14 -51.93 -0.42 0.17 16 34 H 0.09 0.12 8.14 -51.92 -0.42 -0.30 16 35 H 0.13 0.55 5.93 -51.93 -0.31 0.25 16 36 H 0.12 1.49 7.70 -51.91 -0.40 1.09 16 37 H 0.12 1.43 7.94 -51.91 -0.41 1.02 16 38 H 0.40 9.21 8.96 -182.55 -1.64 7.58 16 39 H 0.09 0.15 8.14 -51.93 -0.42 -0.27 16 40 H 0.13 0.76 7.01 -51.93 -0.36 0.40 16 41 H 0.12 0.50 8.14 -51.93 -0.42 0.08 16 42 H 0.11 0.81 8.14 -51.93 -0.42 0.38 16 43 H 0.06 0.42 6.85 -51.93 -0.36 0.07 16 44 H 0.06 0.55 8.14 -51.93 -0.42 0.12 16 45 H 0.06 0.50 6.76 -51.93 -0.35 0.15 16 46 H 0.06 0.78 6.77 -51.93 -0.35 0.43 16 47 H 0.06 0.64 8.14 -51.93 -0.42 0.21 16 48 H 0.06 0.48 6.85 -51.93 -0.36 0.12 16 LS Contribution 392.65 15.07 5.92 5.92 Total: -1.00 -44.79 392.65 -9.74 -54.53 By element: Atomic # 1 Polarization: 23.35 SS G_CDS: -10.60 Total: 12.75 kcal Atomic # 6 Polarization: 25.94 SS G_CDS: -1.14 Total: 24.80 kcal Atomic # 7 Polarization: -49.03 SS G_CDS: -0.13 Total: -49.16 kcal Atomic # 8 Polarization: -46.24 SS G_CDS: -1.48 Total: -47.73 kcal Atomic # 16 Polarization: 1.20 SS G_CDS: -2.31 Total: -1.11 kcal Total LS contribution 5.92 Total: 5.92 kcal Total: -44.79 -9.74 -54.53 kcal The number of atoms in the molecule is 48 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300024353831.mol2 49 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 111.939 kcal (2) G-P(sol) polarization free energy of solvation -44.788 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.743 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.531 kcal (6) G-S(sol) free energy of system = (1) + (5) 57.408 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.13 seconds