Wall clock time and date at job start Mon Jan 13 2020 22:24:24 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 1.53001 * 1 3 3 C 1.53002 * 109.47078 * 2 1 4 4 C 1.52999 * 109.47341 * 306.03677 * 3 2 1 5 5 C 1.52999 * 109.46832 * 305.84785 * 4 3 2 6 6 C 1.50701 * 109.47288 * 186.03528 * 3 2 1 7 7 O 1.21917 * 120.00022 * 240.00195 * 6 3 2 8 8 O 1.21924 * 119.99517 * 59.99737 * 6 3 2 9 9 C 1.50702 * 109.47208 * 66.03796 * 3 2 1 10 10 O 1.21282 * 119.99667 * 2.31678 * 9 3 2 11 11 N 1.34770 * 120.00352 * 182.32295 * 9 3 2 12 12 C 1.46889 * 120.47827 * 174.59254 * 11 9 3 13 13 C 1.53317 * 108.76891 * 124.53758 * 12 11 9 14 14 C 1.52768 * 109.09718 * 52.53846 * 13 12 11 15 15 C 1.53418 * 113.47692 * 73.23839 * 14 13 12 16 16 C 1.53842 * 86.97179 * 89.37072 * 15 14 13 17 17 C 1.53006 * 113.60158 * 139.71837 * 16 15 14 18 Xx 1.57000 * 109.46996 * 174.99723 * 17 16 15 19 18 O 1.41999 * 120.00170 * 239.99707 * 18 17 16 20 19 O 1.42006 * 119.99897 * 60.00680 * 18 17 16 21 20 C 1.53399 * 113.52339 * 171.07214 * 14 13 12 22 21 C 1.52750 * 113.00336 * 302.21717 * 14 13 12 23 22 C 1.46887 * 120.47480 * 354.61493 * 11 9 3 24 23 H 1.09001 * 109.46918 * 179.97438 * 1 2 3 25 24 H 1.08998 * 109.47347 * 300.00051 * 1 2 3 26 25 H 1.09008 * 109.46963 * 60.00358 * 1 2 3 27 26 H 1.08998 * 109.47347 * 239.99949 * 2 1 3 28 27 H 1.09000 * 109.46670 * 119.99845 * 2 1 3 29 28 H 1.09005 * 109.47064 * 65.84297 * 4 3 2 30 29 H 1.08993 * 109.47432 * 185.84072 * 4 3 2 31 30 H 1.09002 * 109.47462 * 59.99980 * 5 4 3 32 31 H 1.09012 * 109.46807 * 179.97438 * 5 4 3 33 32 H 1.08999 * 109.47264 * 299.99463 * 5 4 3 34 33 H 1.09002 * 109.58788 * 4.75158 * 12 11 9 35 34 H 1.09005 * 109.70827 * 244.39835 * 12 11 9 36 35 H 1.08999 * 109.53631 * 292.65365 * 13 12 11 37 36 H 1.08996 * 109.53725 * 172.42309 * 13 12 11 38 37 H 1.08997 * 113.63187 * 334.84803 * 15 14 13 39 38 H 1.09004 * 113.62978 * 203.89469 * 15 14 13 40 39 H 1.08994 * 113.60952 * 270.50314 * 16 15 14 41 40 H 1.09001 * 109.46971 * 54.99712 * 17 16 15 42 41 H 1.08998 * 109.46970 * 294.99818 * 17 16 15 43 42 H 0.96703 * 113.99824 * 180.02562 * 19 18 17 44 43 H 0.96704 * 113.99874 * 359.97438 * 20 18 17 45 44 H 1.09000 * 113.62748 * 156.14787 * 21 14 13 46 45 H 1.09004 * 113.63116 * 25.19403 * 21 14 13 47 46 H 1.09004 * 109.53179 * 177.66893 * 22 14 13 48 47 H 1.08997 * 109.53506 * 297.89251 * 22 14 13 49 48 H 1.09007 * 109.58252 * 355.24361 * 23 11 9 50 49 H 1.08993 * 109.58888 * 115.52487 * 23 11 9 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 2.0400 1.4425 0.0000 4 6 1.4099 2.2063 -1.1664 5 6 1.6697 1.4500 -2.4708 6 6 3.5396 1.4452 -0.1494 7 8 4.2377 1.9418 0.7180 8 8 4.0546 0.9506 -1.1377 9 6 1.6634 2.1085 1.2984 10 8 1.0847 1.4780 2.1577 11 7 1.9696 3.4047 1.5045 12 6 1.5050 4.0967 2.7141 13 6 2.7179 4.6926 3.4381 14 6 3.5246 5.5352 2.4515 15 6 2.8525 6.8668 2.0928 16 6 3.5979 7.4731 3.2942 17 6 4.1519 8.8743 3.0278 18 8 4.2681 10.6493 4.9110 19 8 5.8528 8.7696 4.9790 20 6 4.6390 6.3547 3.1146 21 6 3.9931 4.7422 1.2330 22 6 2.7722 4.1458 0.5227 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8901 26 1 1.8934 -0.5138 -0.8900 27 1 1.8933 -0.5138 0.8900 28 1 0.3355 2.2940 -1.0052 29 1 1.8503 3.2013 -1.2294 30 1 1.2292 0.4549 -2.4078 31 1 1.2204 1.9939 -3.3018 32 1 2.7441 1.3622 -2.6322 33 1 1.0002 3.3872 3.3699 34 1 0.8151 4.8946 2.4390 35 1 3.3426 3.8879 3.8259 36 1 2.3785 5.3210 4.2614 37 1 1.7690 6.8553 2.2114 38 1 3.1701 7.2716 1.1319 39 1 3.0430 7.4085 4.2301 40 1 3.3450 9.5265 2.6939 41 1 4.9191 8.8208 2.2555 42 1 4.7167 10.9245 5.7223 43 1 6.1302 7.9633 4.5228 44 1 5.4504 6.6179 2.4360 45 1 4.9923 5.9314 4.0549 46 1 4.5248 5.4044 0.5496 47 1 4.6564 3.9390 1.5538 48 1 3.1023 3.4687 -0.2652 49 1 2.1721 4.9457 0.0892 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=-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 REAL300009850792.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 22:24:24 Heat of formation + Delta-G solvation = -60.363177 kcal Electronic energy + Delta-G solvation = -31347.183920 eV Core-core repulsion = 27123.524418 eV Total energy + Delta-G solvation = -4223.659502 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.212 amu Computer time = 2.46 seconds Orbital eigenvalues (eV) -41.07002 -39.78533 -37.22866 -35.89118 -34.61403 -32.52675 -31.95549 -31.59780 -31.38146 -30.95149 -30.07078 -28.08298 -26.87046 -26.32697 -23.71954 -23.38948 -22.61753 -20.98963 -20.25479 -19.51822 -18.32775 -17.46631 -16.14674 -16.00820 -15.49439 -15.14851 -14.88317 -14.79268 -14.42394 -14.32882 -14.11777 -13.88121 -13.66521 -13.48536 -13.22738 -13.09261 -12.84677 -12.62054 -12.44120 -12.26541 -12.07634 -11.82835 -11.77841 -11.57673 -11.40952 -11.30511 -11.13132 -11.03739 -10.84079 -10.56570 -10.48955 -10.31338 -10.12373 -10.08784 -9.96718 -9.85399 -9.63602 -8.77167 -8.70633 -8.02897 -7.73386 -7.58098 -7.10259 -5.34892 -1.35460 3.44307 3.58804 3.66906 3.70606 3.88120 4.05633 4.28851 4.44658 4.53848 4.96143 5.07369 5.14088 5.20257 5.26468 5.28207 5.40226 5.43026 5.53900 5.61191 5.67418 5.69227 5.75478 5.81682 5.85149 5.91784 6.00855 6.07031 6.08298 6.08877 6.12428 6.27370 6.36072 6.36810 6.41941 6.50013 6.53084 6.63763 6.78288 6.81296 6.94087 6.99505 7.07593 7.22215 7.29126 7.47468 7.79199 8.08356 8.98476 10.33691 10.73335 Molecular weight = 313.21amu Principal moments of inertia in cm(-1) A = 0.024599 B = 0.003742 C = 0.003608 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1138.006781 B = 7480.477247 C = 7758.932269 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.082 4.082 3 C -0.152 4.152 4 C -0.099 4.099 5 C -0.159 4.159 6 C 0.511 3.489 7 O -0.679 6.679 8 O -0.676 6.676 9 C 0.558 3.442 10 O -0.564 6.564 11 N -0.598 5.598 12 C 0.114 3.886 13 C -0.110 4.110 14 C -0.068 4.068 15 C -0.102 4.102 16 C -0.171 4.171 17 C 0.316 3.684 18 O -0.655 6.655 19 O -0.700 6.700 20 C -0.129 4.129 21 C -0.115 4.115 22 C 0.117 3.883 23 H 0.042 0.958 24 H 0.064 0.936 25 H 0.048 0.952 26 H 0.071 0.929 27 H 0.057 0.943 28 H 0.048 0.952 29 H 0.062 0.938 30 H 0.050 0.950 31 H 0.034 0.966 32 H 0.094 0.906 33 H 0.089 0.911 34 H 0.056 0.944 35 H 0.078 0.922 36 H 0.069 0.931 37 H 0.091 0.909 38 H 0.095 0.905 39 H 0.134 0.866 40 H 0.135 0.865 41 H 0.130 0.870 42 H 0.341 0.659 43 H 0.307 0.693 44 H 0.094 0.906 45 H 0.086 0.914 46 H 0.063 0.937 47 H 0.105 0.895 48 H 0.110 0.890 49 H 0.042 0.958 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.493 9.780 -1.682 11.859 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 -0.211 4.211 2 C -0.120 4.120 3 C -0.157 4.157 4 C -0.136 4.136 5 C -0.215 4.215 6 C 0.345 3.655 7 O -0.595 6.595 8 O -0.591 6.591 9 C 0.349 3.651 10 O -0.443 6.443 11 N -0.331 5.331 12 C -0.010 4.010 13 C -0.148 4.148 14 C -0.068 4.068 15 C -0.139 4.139 16 C -0.189 4.189 17 C 0.269 3.731 18 O -0.486 6.486 19 O -0.523 6.523 20 C -0.166 4.166 21 C -0.152 4.152 22 C -0.005 4.005 23 H 0.061 0.939 24 H 0.083 0.917 25 H 0.067 0.933 26 H 0.089 0.911 27 H 0.075 0.925 28 H 0.067 0.933 29 H 0.080 0.920 30 H 0.069 0.931 31 H 0.053 0.947 32 H 0.112 0.888 33 H 0.107 0.893 34 H 0.074 0.926 35 H 0.097 0.903 36 H 0.088 0.912 37 H 0.110 0.890 38 H 0.113 0.887 39 H 0.152 0.848 40 H 0.153 0.847 41 H 0.148 0.852 42 H 0.176 0.824 43 H 0.138 0.862 44 H 0.113 0.887 45 H 0.105 0.895 46 H 0.081 0.919 47 H 0.123 0.877 48 H 0.128 0.872 49 H 0.060 0.940 Dipole moment (debyes) X Y Z Total from point charges -6.935 9.866 -1.526 12.155 hybrid contribution 0.285 0.062 0.771 0.824 sum -6.650 9.928 -0.754 11.973 Atomic orbital electron populations 1.21942 0.96775 1.00570 1.01815 1.21080 0.94752 0.94314 1.01892 1.22300 1.05753 0.96069 0.91603 1.21496 0.98646 0.98760 0.94745 1.22015 1.05491 0.99172 0.94864 1.17660 0.84442 0.78866 0.84508 1.90639 1.63925 1.56343 1.48573 1.90597 1.74393 1.56689 1.37407 1.20492 0.75515 0.80393 0.88698 1.90515 1.44009 1.63213 1.46584 1.47688 1.53161 1.10885 1.21329 1.21406 0.95303 0.96368 0.87874 1.21703 0.97316 0.99284 0.96494 1.21494 0.95338 0.92648 0.97322 1.23334 1.00680 0.95211 0.94701 1.24000 1.01213 0.90497 1.03149 1.32079 0.93838 0.91024 0.56119 1.93355 1.59496 1.49713 1.46083 1.94024 1.63054 1.42774 1.52456 1.23302 0.96185 0.94493 1.02634 1.21869 0.98870 1.00010 0.94494 1.21873 0.90751 0.95445 0.92461 0.93871 0.91723 0.93335 0.91091 0.92470 0.93294 0.91988 0.93096 0.94687 0.88753 0.89303 0.92554 0.90294 0.91216 0.89022 0.88668 0.84837 0.84664 0.85215 0.82441 0.86195 0.88722 0.89504 0.91859 0.87684 0.87223 0.93980 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -2.83 8.99 37.16 0.33 -2.49 16 2 C -0.08 -1.82 3.99 -26.73 -0.11 -1.92 16 3 C -0.15 -3.47 0.28 -156.81 -0.04 -3.51 16 4 C -0.10 -1.91 4.04 -26.73 -0.11 -2.01 16 5 C -0.16 -2.98 8.90 37.16 0.33 -2.65 16 6 C 0.51 14.24 4.99 36.01 0.18 14.42 16 7 O -0.68 -19.94 13.12 -20.22 -0.27 -20.20 16 8 O -0.68 -20.60 15.00 -20.23 -0.30 -20.91 16 9 C 0.56 12.43 5.62 -10.99 -0.06 12.37 16 10 O -0.56 -13.51 13.51 5.56 0.08 -13.43 16 11 N -0.60 -10.95 2.81 -172.68 -0.48 -11.43 16 12 C 0.11 1.64 6.29 -3.67 -0.02 1.62 16 13 C -0.11 -1.34 5.20 -26.69 -0.14 -1.48 16 14 C -0.07 -0.70 0.76 -154.33 -0.12 -0.82 16 15 C -0.10 -0.63 6.42 -26.08 -0.17 -0.80 16 16 C -0.17 -1.06 3.81 -89.74 -0.34 -1.40 16 17 C 0.32 1.77 8.89 37.16 0.33 2.10 16 18 O -0.65 -11.25 17.78 -57.73 -1.03 -12.28 16 19 O -0.70 -12.41 17.73 -57.73 -1.02 -13.44 16 20 C -0.13 -1.07 5.54 -26.08 -0.14 -1.22 16 21 C -0.11 -1.66 5.00 -26.70 -0.13 -1.80 16 22 C 0.12 1.96 3.69 -3.67 -0.01 1.95 16 23 H 0.04 0.70 8.14 -51.93 -0.42 0.28 16 24 H 0.06 1.27 6.13 -51.93 -0.32 0.95 16 25 H 0.05 0.81 5.86 -51.92 -0.30 0.51 16 26 H 0.07 1.57 6.51 -51.93 -0.34 1.24 16 27 H 0.06 1.36 7.88 -51.93 -0.41 0.95 16 28 H 0.05 0.86 6.70 -51.93 -0.35 0.51 16 29 H 0.06 1.14 5.03 -51.93 -0.26 0.88 16 30 H 0.05 0.93 5.87 -51.93 -0.30 0.62 16 31 H 0.03 0.54 8.14 -51.92 -0.42 0.12 16 32 H 0.09 2.10 5.67 -51.93 -0.29 1.81 16 33 H 0.09 1.44 6.98 -51.93 -0.36 1.08 16 34 H 0.06 0.66 7.42 -51.93 -0.39 0.27 16 35 H 0.08 1.19 8.14 -51.93 -0.42 0.77 16 36 H 0.07 0.67 7.30 -51.93 -0.38 0.29 16 37 H 0.09 0.53 7.32 -51.93 -0.38 0.15 16 38 H 0.09 0.40 8.03 -51.93 -0.42 -0.01 16 39 H 0.13 0.96 7.61 -51.93 -0.39 0.56 16 40 H 0.14 0.37 8.14 -51.93 -0.42 -0.05 16 41 H 0.13 0.30 7.84 -51.93 -0.41 -0.11 16 42 H 0.34 5.53 9.20 45.56 0.42 5.95 16 43 H 0.31 4.26 7.65 45.56 0.35 4.61 16 44 H 0.09 0.66 7.85 -51.93 -0.41 0.26 16 45 H 0.09 0.84 8.09 -51.93 -0.42 0.42 16 46 H 0.06 0.76 8.12 -51.93 -0.42 0.34 16 47 H 0.10 2.05 6.39 -51.93 -0.33 1.72 16 48 H 0.11 2.28 2.98 -51.93 -0.15 2.13 16 49 H 0.04 0.56 8.05 -51.93 -0.42 0.15 16 LS Contribution 355.42 15.07 5.36 5.36 Total: -1.00 -41.33 355.42 -6.28 -47.61 By element: Atomic # 1 Polarization: 34.75 SS G_CDS: -8.38 Total: 26.37 kcal Atomic # 6 Polarization: 12.58 SS G_CDS: -0.22 Total: 12.36 kcal Atomic # 7 Polarization: -10.95 SS G_CDS: -0.48 Total: -11.43 kcal Atomic # 8 Polarization: -77.71 SS G_CDS: -2.54 Total: -80.26 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -41.33 -6.28 -47.61 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. REAL300009850792.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 -12.754 kcal (2) G-P(sol) polarization free energy of solvation -41.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.084 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.609 kcal (6) G-S(sol) free energy of system = (1) + (5) -60.363 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds