Wall clock time and date at job start Mon Jan 13 2020 20:55:23 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= 0 * 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 C 1.52993 * 109.47400 * 179.97438 * 12 10 9 14 13 H 1.09004 * 109.47167 * 55.00029 * 13 12 10 15 14 N 1.46895 * 109.47200 * 294.99964 * 13 12 10 16 15 H 1.00896 * 109.47631 * 60.00024 * 15 13 12 17 16 H 1.00912 * 109.47387 * 179.97438 * 15 13 12 18 17 H 1.00899 * 109.47422 * 299.99544 * 15 13 12 19 18 C 1.50703 * 109.47418 * 174.99511 * 13 12 10 20 19 O 1.21920 * 119.99645 * 90.00050 * 19 13 12 21 20 O 1.21924 * 120.00352 * 270.00403 * 19 13 12 22 21 C 1.46926 * 118.74198 * 306.38878 * 9 8 7 23 22 C 1.53041 * 109.46111 * 179.97438 * 6 5 4 24 23 O 1.43480 * 104.88998 * 39.58618 * 5 4 2 25 24 C 1.44575 * 104.70970 * 320.45780 * 24 5 4 26 25 C 1.53001 * 110.42301 * 264.84357 * 25 24 5 27 26 C 1.53001 * 110.47891 * 142.36863 * 25 24 5 28 27 H 1.09002 * 109.47153 * 60.69907 * 1 2 3 29 28 H 1.09001 * 109.46832 * 300.70098 * 1 2 3 30 29 H 1.09004 * 109.47261 * 180.70079 * 1 2 3 31 30 H 1.08994 * 109.46784 * 59.30130 * 3 2 1 32 31 H 1.08996 * 109.47121 * 179.29801 * 3 2 1 33 32 H 1.08992 * 109.46872 * 299.29898 * 3 2 1 34 33 H 1.09002 * 109.45656 * 59.99977 * 6 5 4 35 34 H 1.09000 * 109.49158 * 298.56562 * 7 6 5 36 35 H 1.08999 * 109.49805 * 58.65622 * 7 6 5 37 36 H 1.09007 * 109.59584 * 294.86459 * 8 7 6 38 37 H 1.09000 * 109.70006 * 174.50406 * 8 7 6 39 38 H 1.09004 * 109.46812 * 299.99817 * 12 10 9 40 39 H 1.09005 * 109.47287 * 59.99545 * 12 10 9 41 40 H 1.08995 * 109.58222 * 293.81731 * 22 9 8 42 41 H 1.08998 * 109.70606 * 173.46388 * 22 9 8 43 42 H 1.08997 * 109.49909 * 301.34073 * 23 6 5 44 43 H 1.09004 * 109.49695 * 61.40643 * 23 6 5 45 44 H 1.09004 * 109.46472 * 175.14598 * 26 25 24 46 45 H 1.08999 * 109.47007 * 295.13811 * 26 25 24 47 46 H 1.08995 * 109.47253 * 55.14331 * 26 25 24 48 47 H 1.08992 * 109.47509 * 304.82295 * 27 25 24 49 48 H 1.08998 * 109.46958 * 64.83114 * 27 25 24 50 49 H 1.09006 * 109.46591 * 184.82397 * 27 25 24 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 6 5.1297 -8.1130 4.3938 13 1 5.8329 -8.1726 3.5631 14 7 4.2783 -9.3100 4.4014 15 1 3.7684 -9.3657 3.5326 16 1 4.8543 -10.1320 4.5062 17 1 3.6274 -9.2550 5.1704 18 6 5.8914 -8.0300 5.6916 19 8 5.4075 -8.4880 6.7127 20 8 6.9913 -7.5049 5.7204 21 6 2.1097 -5.8952 1.2060 22 6 2.4125 -4.5727 0.4946 23 8 2.8254 -1.8661 -0.6565 24 6 2.0674 -0.7725 -1.2220 25 6 0.9089 -1.3066 -2.0667 26 6 2.9733 0.1271 -2.0652 27 1 -0.3633 0.5029 -0.8962 28 1 -0.3633 0.5247 0.8837 29 1 -0.3634 -1.0276 0.0126 30 1 1.6966 1.9576 0.8836 31 1 3.1519 1.4178 0.0126 32 1 1.7170 1.9500 -0.8962 33 1 0.9373 -3.4850 1.6271 34 1 3.8722 -3.4002 2.4626 35 1 2.5310 -2.6092 3.3262 36 1 1.4657 -4.7768 3.7432 37 1 3.1542 -4.8471 4.3063 38 1 4.8770 -5.9748 4.3177 39 1 3.4956 -6.8546 5.0149 40 1 1.0329 -6.0016 1.3368 41 1 2.4894 -6.7256 0.6108 42 1 1.8532 -4.5259 -0.4397 43 1 3.4800 -4.5088 0.2833 44 1 0.2982 -0.4731 -2.4140 45 1 1.3050 -1.8491 -2.9251 46 1 0.2981 -1.9777 -1.4629 47 1 3.8148 0.4646 -1.4603 48 1 3.3441 -0.4330 -2.9236 49 1 2.4059 0.9907 -2.4124 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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) 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=0 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 REAL300008430921.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:55:23 Heat of formation + Delta-G solvation = -4.009648 kcal Electronic energy + Delta-G solvation = -30151.327430 eV Core-core repulsion = 25851.029950 eV Total energy + Delta-G solvation = -4300.297480 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.215 amu Computer time = 5.05 seconds Orbital eigenvalues (eV) -42.66746 -40.92578 -39.23012 -39.08169 -37.94670 -34.86447 -34.66625 -33.74915 -33.46797 -32.29426 -31.56227 -29.87782 -29.50400 -27.54059 -26.38687 -26.05895 -24.92317 -22.92912 -22.60504 -21.26870 -20.87834 -19.89556 -19.21973 -18.87180 -18.49834 -18.09099 -17.57820 -17.15271 -16.55463 -16.19960 -16.14187 -15.97149 -15.77139 -15.57851 -15.30241 -15.20127 -14.99165 -14.87227 -14.71880 -14.29455 -14.14563 -13.97272 -13.75230 -13.41728 -13.29735 -13.19416 -13.13473 -12.89503 -12.82560 -12.74644 -12.61986 -12.19702 -12.11054 -11.86152 -11.78565 -11.66291 -10.87059 -10.03686 -9.86450 -9.86146 -9.66085 -9.56853 -8.96918 -5.37768 -2.23862 0.54333 0.78570 0.86544 2.29426 2.40335 2.62188 2.67168 2.71567 2.85701 2.91864 3.00652 3.10993 3.21980 3.32395 3.37148 3.57548 3.64636 3.65013 3.81301 3.85302 3.90373 3.93820 4.01250 4.06832 4.10274 4.14610 4.17887 4.30454 4.36495 4.38832 4.51493 4.55238 4.64257 4.66031 4.75381 4.85979 4.88860 4.91208 5.11541 5.12346 5.21582 5.22644 5.31517 5.47804 5.68672 6.00857 6.03281 6.55664 8.14217 8.36870 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.150 3.850 3 C -0.146 4.146 4 O -0.540 6.540 5 C 0.280 3.720 6 C -0.178 4.178 7 C 0.115 3.885 8 N -0.615 5.615 9 C 0.519 3.481 10 O -0.543 6.543 11 C -0.154 4.154 12 C -0.031 4.031 13 H 0.141 0.859 14 N -0.614 5.614 15 H 0.420 0.580 16 H 0.433 0.567 17 H 0.429 0.571 18 C 0.488 3.512 19 O -0.664 6.664 20 O -0.630 6.630 21 C 0.123 3.877 22 C -0.172 4.172 23 O -0.538 6.538 24 C 0.149 3.851 25 C -0.153 4.153 26 C -0.145 4.145 27 H 0.061 0.939 28 H 0.064 0.936 29 H 0.059 0.941 30 H 0.065 0.935 31 H 0.066 0.934 32 H 0.061 0.939 33 H 0.130 0.870 34 H 0.107 0.893 35 H 0.123 0.877 36 H 0.097 0.903 37 H 0.122 0.878 38 H 0.142 0.858 39 H 0.120 0.880 40 H 0.090 0.910 41 H 0.125 0.875 42 H 0.117 0.883 43 H 0.107 0.893 44 H 0.061 0.939 45 H 0.063 0.937 46 H 0.059 0.941 47 H 0.066 0.934 48 H 0.064 0.936 49 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.444 -6.594 -4.645 14.829 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 -0.210 4.210 2 C 0.090 3.910 3 C -0.203 4.203 4 O -0.476 6.476 5 C 0.257 3.743 6 C -0.216 4.216 7 C -0.007 4.007 8 N -0.347 5.347 9 C 0.309 3.691 10 O -0.421 6.421 11 C -0.194 4.194 12 C -0.139 4.139 13 H 0.158 0.842 14 N -0.016 5.016 15 H 0.251 0.749 16 H 0.260 0.740 17 H 0.257 0.743 18 C 0.317 3.683 19 O -0.578 6.578 20 O -0.539 6.539 21 C 0.000 4.000 22 C -0.210 4.210 23 O -0.475 6.475 24 C 0.089 3.911 25 C -0.210 4.210 26 C -0.203 4.203 27 H 0.080 0.920 28 H 0.083 0.917 29 H 0.078 0.922 30 H 0.083 0.917 31 H 0.085 0.915 32 H 0.079 0.921 33 H 0.147 0.853 34 H 0.125 0.875 35 H 0.141 0.859 36 H 0.115 0.885 37 H 0.140 0.860 38 H 0.159 0.841 39 H 0.138 0.862 40 H 0.108 0.892 41 H 0.143 0.857 42 H 0.135 0.865 43 H 0.125 0.875 44 H 0.080 0.920 45 H 0.082 0.918 46 H 0.078 0.922 47 H 0.085 0.915 48 H 0.083 0.917 49 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges -11.624 -7.245 -4.264 14.345 hybrid contribution -0.466 0.683 -0.927 1.242 sum -12.089 -6.562 -5.191 14.702 Atomic orbital electron populations 1.22514 0.94552 1.02071 1.01882 1.23155 0.91003 0.89348 0.87497 1.22426 1.02511 0.93719 1.01667 1.94977 1.79445 1.50188 1.23019 1.31915 0.98682 0.59144 0.84514 1.22939 1.04644 0.98861 0.95139 1.22217 1.04608 0.81430 0.92489 1.48428 1.46021 1.22656 1.17594 1.20944 0.77487 0.81733 0.88932 1.90668 1.62154 1.35274 1.54037 1.22094 1.01100 1.01454 0.94783 1.25092 0.94219 0.82008 1.12555 0.84151 1.42354 1.19964 1.18731 1.20501 0.74896 0.73986 0.74252 1.18000 0.85115 0.81229 0.83985 1.90893 1.74397 1.58559 1.33984 1.90937 1.23456 1.52888 1.86663 1.22003 0.98640 0.96118 0.83193 1.22937 1.07466 0.89086 1.01464 1.95026 1.66963 1.43291 1.42174 1.23213 0.91850 0.90848 0.85188 1.22502 0.98262 1.01088 0.99144 1.22415 0.99772 0.99225 0.98855 0.92034 0.91714 0.92234 0.91667 0.91477 0.92057 0.85273 0.87471 0.85851 0.88488 0.86029 0.84072 0.86164 0.89172 0.85659 0.86506 0.87470 0.91994 0.91778 0.92232 0.91473 0.91719 0.92013 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 64. 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 -0.23 7.78 37.16 0.29 0.06 16 2 C 0.15 0.63 1.57 -89.97 -0.14 0.49 16 3 C -0.15 -0.47 7.78 37.16 0.29 -0.18 16 4 O -0.54 -3.61 14.24 -59.50 -0.85 -4.46 16 5 C 0.28 -1.26 6.43 -26.69 -0.17 -1.43 16 6 C -0.18 1.08 6.08 -26.61 -0.16 0.92 16 7 C 0.12 -1.07 6.34 -3.72 -0.02 -1.09 16 8 N -0.61 5.04 2.97 -172.78 -0.51 4.53 16 9 C 0.52 -3.73 7.46 -10.99 -0.08 -3.81 16 10 O -0.54 2.99 13.53 5.56 0.08 3.06 16 11 C -0.15 1.06 3.66 -27.89 -0.10 0.96 16 12 C -0.03 0.15 2.73 -68.87 -0.19 -0.04 16 13 H 0.14 -0.61 7.95 -51.93 -0.41 -1.02 16 14 N -0.61 7.31 4.00 -5.66 -0.02 7.28 16 15 H 0.42 -5.84 6.66 -39.29 -0.26 -6.10 16 16 H 0.43 -5.77 8.96 -39.29 -0.35 -6.12 16 17 H 0.43 -5.62 8.42 -39.29 -0.33 -5.95 16 18 C 0.49 2.66 7.18 36.01 0.26 2.92 16 19 O -0.66 -5.58 17.22 -20.23 -0.35 -5.92 16 20 O -0.63 -7.77 18.00 -20.23 -0.36 -8.13 16 21 C 0.12 -1.00 6.43 -3.71 -0.02 -1.02 16 22 C -0.17 0.98 5.38 -26.61 -0.14 0.83 16 23 O -0.54 -3.50 13.69 -59.50 -0.81 -4.31 16 24 C 0.15 0.61 1.57 -89.97 -0.14 0.47 16 25 C -0.15 -0.21 7.79 37.16 0.29 0.08 16 26 C -0.15 -0.46 7.79 37.16 0.29 -0.17 16 27 H 0.06 0.01 6.90 -51.93 -0.36 -0.35 16 28 H 0.06 0.10 8.14 -51.93 -0.42 -0.32 16 29 H 0.06 0.04 6.71 -51.93 -0.35 -0.30 16 30 H 0.06 0.20 8.14 -51.93 -0.42 -0.22 16 31 H 0.07 0.29 6.71 -51.93 -0.35 -0.06 16 32 H 0.06 0.07 6.91 -51.93 -0.36 -0.29 16 33 H 0.13 -1.00 8.14 -51.93 -0.42 -1.42 16 34 H 0.11 -0.46 8.14 -51.93 -0.42 -0.88 16 35 H 0.12 -0.67 8.14 -51.93 -0.42 -1.09 16 36 H 0.10 -1.10 8.14 -51.92 -0.42 -1.52 16 37 H 0.12 -1.22 5.93 -51.93 -0.31 -1.53 16 38 H 0.14 -0.77 7.70 -51.93 -0.40 -1.17 16 39 H 0.12 -1.10 7.94 -51.93 -0.41 -1.51 16 40 H 0.09 -0.92 8.14 -51.93 -0.42 -1.35 16 41 H 0.13 -0.90 7.01 -51.93 -0.36 -1.26 16 42 H 0.12 -0.63 8.14 -51.93 -0.42 -1.05 16 43 H 0.11 -0.35 8.14 -51.93 -0.42 -0.77 16 44 H 0.06 0.00 6.85 -51.93 -0.36 -0.35 16 45 H 0.06 0.08 8.14 -51.93 -0.42 -0.34 16 46 H 0.06 0.04 6.76 -51.93 -0.35 -0.32 16 47 H 0.07 0.29 6.77 -51.93 -0.35 -0.06 16 48 H 0.06 0.19 8.14 -51.93 -0.42 -0.23 16 49 H 0.06 0.07 6.85 -51.93 -0.36 -0.28 16 LS Contribution 374.19 15.07 5.64 5.64 Total: 0.00 -31.93 374.19 -7.28 -39.21 By element: Atomic # 1 Polarization: -25.56 SS G_CDS: -10.32 Total: -35.88 kcal Atomic # 6 Polarization: -1.26 SS G_CDS: 0.24 Total: -1.02 kcal Atomic # 7 Polarization: 12.35 SS G_CDS: -0.54 Total: 11.81 kcal Atomic # 8 Polarization: -17.46 SS G_CDS: -2.30 Total: -19.76 kcal Total LS contribution 5.64 Total: 5.64 kcal Total: -31.93 -7.28 -39.21 kcal The number of atoms in the molecule is 49 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. REAL300008430921.mol2 50 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 35.202 kcal (2) G-P(sol) polarization free energy of solvation -31.933 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.211 kcal (6) G-S(sol) free energy of system = (1) + (5) -4.010 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.05 seconds