Wall clock time and date at job start Wed Jan 15 2020 14:05:48 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 1.53000 * 1 3 3 C 1.53002 * 109.47013 * 2 1 4 4 N 1.46506 * 109.47035 * 64.99796 * 3 2 1 5 5 C 1.34777 * 119.99873 * 179.97438 * 4 3 2 6 6 O 1.21284 * 119.99754 * 0.02562 * 5 4 3 7 7 C 1.50696 * 120.00137 * 180.02562 * 5 4 3 8 8 C 1.53002 * 109.47303 * 180.02562 * 7 5 4 9 9 O 1.42661 * 109.49795 * 294.22176 * 8 7 5 10 Xx 1.42019 * 108.83333 * 239.99940 * 9 8 7 11 10 O 1.42002 * 126.49216 * 180.02562 * 10 9 8 12 11 C 1.57025 * 107.03228 * 0.03819 * 10 9 8 13 12 C 1.39088 * 132.97611 * 179.97438 * 12 10 9 14 13 C 1.38062 * 119.71581 * 180.02562 * 13 12 10 15 14 C 1.38403 * 120.05359 * 359.97438 * 14 13 12 16 15 C 1.38365 * 120.38227 * 359.97438 * 15 14 13 17 16 C 1.37984 * 120.07237 * 0.04214 * 16 15 14 18 17 C 1.52999 * 109.47336 * 240.00141 * 2 1 3 19 18 N 1.46506 * 109.46763 * 294.99878 * 18 2 1 20 19 C 1.34778 * 119.99843 * 180.02562 * 19 18 2 21 20 O 1.21600 * 119.99708 * 359.97438 * 20 19 18 22 21 C 1.47509 * 119.99868 * 179.97438 * 20 19 18 23 22 N 1.31166 * 122.58005 * 359.70929 * 22 20 19 24 23 S 1.56195 * 108.93676 * 179.88869 * 23 22 20 25 24 N 1.69339 * 97.39918 * 0.32324 * 24 23 22 26 25 C 1.30929 * 106.29567 * 359.81299 * 25 24 23 27 26 O 1.35797 * 123.73506 * 179.97438 * 26 25 24 28 27 H 1.09001 * 109.46690 * 180.02562 * 1 2 3 29 28 H 1.09007 * 109.47116 * 299.99803 * 1 2 3 30 29 H 1.08988 * 109.47502 * 60.00190 * 1 2 3 31 30 H 1.09005 * 109.47284 * 119.99696 * 2 1 3 32 31 H 1.09004 * 109.46930 * 305.00026 * 3 2 1 33 32 H 1.09000 * 109.47312 * 184.99970 * 3 2 1 34 33 H 0.96999 * 120.00080 * 0.02562 * 4 3 2 35 34 H 1.09000 * 109.46978 * 300.00347 * 7 5 4 36 35 H 1.08996 * 109.47197 * 59.99985 * 7 5 4 37 36 H 1.08997 * 109.50055 * 54.29491 * 8 7 5 38 37 H 0.96704 * 114.00043 * 0.02562 * 11 10 9 39 38 H 1.07997 * 120.14026 * 0.04036 * 13 12 10 40 39 H 1.08001 * 119.97751 * 179.97438 * 14 13 12 41 40 H 1.07998 * 119.80873 * 180.02562 * 15 14 13 42 41 H 1.08000 * 119.96206 * 180.02562 * 16 15 14 43 42 H 1.08992 * 109.47021 * 54.99347 * 18 2 1 44 43 H 1.08998 * 109.47006 * 174.99962 * 18 2 1 45 44 H 0.96996 * 119.99866 * 359.97438 * 19 18 2 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 7 1.6523 2.0975 1.2518 5 6 1.9963 3.3814 1.4753 6 8 2.6264 3.9945 0.6397 7 6 1.5981 4.0550 2.7631 8 6 2.1080 5.4975 2.7631 9 8 3.5345 5.4984 2.7808 10 8 5.3264 6.3941 4.3361 11 6 2.6955 6.6378 4.7268 12 6 2.5082 7.3323 5.9172 13 6 1.2279 7.5978 6.3604 14 6 0.1368 7.1743 5.6216 15 6 0.3196 6.4840 4.4364 16 6 1.5946 6.2127 3.9838 17 6 2.0401 -0.7212 -1.2492 18 7 1.6525 -2.1328 -1.1905 19 6 1.9965 -2.9683 -2.1906 20 8 2.6282 -2.5502 -3.1419 21 6 1.6068 -4.3897 -2.1312 22 7 0.9306 -4.8953 -1.1275 23 16 0.6903 -6.4157 -1.3928 24 7 1.4914 -6.5065 -2.8819 25 6 1.9339 -5.3005 -3.1352 26 8 2.6343 -4.9731 -4.2516 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3634 0.5138 0.8901 29 1 -0.3634 0.5137 -0.8899 30 1 1.8934 -0.5138 0.8900 31 1 1.6053 1.9815 -0.8419 32 1 3.1263 1.4439 -0.0896 33 1 1.1488 1.6070 1.9202 34 1 0.5118 4.0539 2.8529 35 1 2.0327 3.5157 3.6047 36 1 1.7549 6.0082 1.8672 37 1 5.9771 6.0312 3.7196 38 1 3.3606 7.6627 6.4922 39 1 1.0775 8.1364 7.2843 40 1 -0.8629 7.3845 5.9718 41 1 -0.5366 6.1571 3.8651 42 1 1.6054 -0.2618 -2.1369 43 1 3.1263 -0.6443 -1.2951 44 1 1.1489 -2.4663 -0.4315 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300032381159.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:05:48 Heat of formation + Delta-G solvation = 55.272280 kcal Electronic energy + Delta-G solvation = -32137.286660 eV Core-core repulsion = 27225.008256 eV Total energy + Delta-G solvation = -4912.278404 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 10.49 seconds Orbital eigenvalues (eV) -40.45561 -39.83227 -39.53189 -37.94965 -36.82127 -35.79211 -34.33337 -32.94990 -32.08010 -31.95523 -31.87467 -31.02565 -30.27203 -30.07526 -27.23510 -26.50725 -24.96252 -24.15961 -22.93979 -21.47752 -20.85773 -20.56892 -20.22286 -19.04519 -17.86249 -17.68308 -16.98886 -16.74752 -16.42931 -16.30734 -15.76837 -15.51336 -15.48722 -15.12172 -14.82287 -14.50835 -14.44362 -14.33016 -14.00935 -13.71513 -13.55781 -13.50704 -13.33862 -13.23452 -13.02614 -12.91272 -12.81410 -12.40435 -12.09401 -11.76833 -11.64394 -11.35709 -11.24273 -11.06612 -10.59770 -10.59488 -10.39979 -10.20495 -10.03209 -9.96210 -9.51373 -9.45691 -9.21778 -9.18689 -8.86878 -8.72559 -8.62559 -7.77425 -6.36455 -5.85929 -2.08436 0.16375 0.21141 1.36534 2.47588 2.56123 2.60024 2.93180 3.11247 3.44523 3.60539 3.66925 3.76674 4.01255 4.19030 4.21984 4.41041 4.45463 4.59316 4.61610 4.64195 4.71398 4.80979 4.82981 4.94378 5.09490 5.21206 5.22045 5.35780 5.43360 5.46043 5.51551 5.55360 5.61170 5.64681 5.67063 5.75138 5.82456 5.86879 6.05587 6.09215 6.26678 6.33591 6.48681 6.80517 7.31572 7.40121 7.87292 8.12288 8.25007 8.82795 9.08954 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.019584 B = 0.001339 C = 0.001300 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1429.377532 B =20903.320037 C =21525.722075 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.114 4.114 3 C 0.127 3.873 4 N -0.732 5.732 5 C 0.516 3.484 6 O -0.524 6.524 7 C -0.157 4.157 8 C 0.134 3.866 9 O -0.404 6.404 10 O -0.617 6.617 11 C 0.240 3.760 12 C -0.125 4.125 13 C -0.084 4.084 14 C -0.109 4.109 15 C -0.097 4.097 16 C -0.081 4.081 17 C 0.129 3.871 18 N -0.726 5.726 19 C 0.601 3.399 20 O -0.499 6.499 21 C -0.035 4.035 22 N -0.503 5.503 23 S 0.432 5.568 24 N -0.586 5.586 25 C 0.378 3.622 26 O -0.620 6.620 27 H 0.063 0.937 28 H 0.055 0.945 29 H 0.061 0.939 30 H 0.085 0.915 31 H 0.072 0.928 32 H 0.072 0.928 33 H 0.399 0.601 34 H 0.095 0.905 35 H 0.099 0.901 36 H 0.093 0.907 37 H 0.344 0.656 38 H 0.161 0.839 39 H 0.158 0.842 40 H 0.148 0.852 41 H 0.157 0.843 42 H 0.071 0.929 43 H 0.070 0.930 44 H 0.403 0.597 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.664 22.347 24.886 35.764 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 -0.206 4.206 2 C -0.133 4.133 3 C 0.003 3.997 4 N -0.385 5.385 5 C 0.301 3.699 6 O -0.399 6.399 7 C -0.198 4.198 8 C 0.070 3.930 9 O -0.341 6.341 10 O -0.446 6.446 11 C 0.223 3.777 12 C -0.143 4.143 13 C -0.102 4.102 14 C -0.126 4.126 15 C -0.115 4.115 16 C -0.082 4.082 17 C 0.005 3.995 18 N -0.382 5.382 19 C 0.382 3.618 20 O -0.371 6.371 21 C -0.225 4.225 22 N -0.350 5.350 23 S 0.468 5.532 24 N -0.464 5.464 25 C 0.161 3.839 26 O -0.528 6.528 27 H 0.082 0.918 28 H 0.074 0.926 29 H 0.080 0.920 30 H 0.103 0.897 31 H 0.091 0.909 32 H 0.091 0.909 33 H 0.233 0.767 34 H 0.114 0.886 35 H 0.117 0.883 36 H 0.110 0.890 37 H 0.180 0.820 38 H 0.179 0.821 39 H 0.175 0.825 40 H 0.166 0.834 41 H 0.175 0.825 42 H 0.089 0.911 43 H 0.088 0.912 44 H 0.239 0.761 Dipole moment (debyes) X Y Z Total from point charges -12.497 22.225 24.506 35.365 hybrid contribution 1.037 0.410 -0.419 1.192 sum -11.459 22.636 24.087 34.984 Atomic orbital electron populations 1.21883 0.94070 1.02583 1.02102 1.21585 0.97095 0.95217 0.99435 1.21275 1.00596 0.91309 0.86521 1.45986 1.58715 1.12913 1.20921 1.20415 0.79335 0.81603 0.88505 1.90761 1.38383 1.64195 1.46608 1.22288 1.02385 0.97966 0.97149 1.19936 0.89307 0.91413 0.92321 1.95051 1.11854 1.85491 1.41710 1.93482 1.24747 1.81124 1.45274 1.31035 0.56462 0.99225 0.90951 1.21646 0.98912 0.99066 0.94636 1.21207 0.88131 1.00000 1.00890 1.21462 1.00425 0.96733 0.94022 1.21126 0.94811 0.98665 0.96877 1.23186 0.89944 0.99234 0.95797 1.21179 1.00378 0.80983 0.96995 1.45786 1.59298 1.08743 1.24379 1.16992 0.79355 0.83206 0.82205 1.90839 1.37958 1.75851 1.32439 1.23018 1.06352 0.98370 0.94809 1.72145 1.17602 1.16020 1.29190 1.81540 1.50142 1.02775 1.18708 1.77535 1.31902 1.24094 1.12878 1.20882 0.87296 0.84593 0.91178 1.93959 1.48248 1.84688 1.25907 0.91828 0.92583 0.92007 0.89710 0.90934 0.90949 0.76709 0.88625 0.88282 0.89043 0.82028 0.82110 0.82495 0.83379 0.82548 0.91107 0.91150 0.76147 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 105. 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 -1.27 8.94 37.16 0.33 -0.94 16 2 C -0.11 -1.11 2.46 -90.62 -0.22 -1.33 16 3 C 0.13 1.34 5.06 -4.04 -0.02 1.32 16 4 N -0.73 -6.74 5.28 -60.29 -0.32 -7.06 16 5 C 0.52 6.13 7.71 -10.99 -0.08 6.05 16 6 O -0.52 -8.88 15.44 -8.08 -0.12 -9.00 16 7 C -0.16 -1.34 5.39 -27.88 -0.15 -1.49 16 8 C 0.13 1.48 3.12 -27.97 -0.09 1.39 16 9 O -0.40 -6.72 13.97 -63.29 -0.88 -7.61 16 10 O -0.62 -10.58 18.54 -56.58 -1.05 -11.63 16 11 C 0.24 2.23 10.27 -38.81 -0.40 1.83 16 12 C -0.12 -0.66 10.09 -39.33 -0.40 -1.06 16 13 C -0.08 -0.18 10.04 -39.59 -0.40 -0.57 16 14 C -0.11 -0.17 10.04 -39.47 -0.40 -0.57 16 15 C -0.10 -0.31 10.04 -39.63 -0.40 -0.71 16 16 C -0.08 -0.59 5.56 -104.35 -0.58 -1.17 16 17 C 0.13 1.78 5.06 -4.04 -0.02 1.76 16 18 N -0.73 -12.15 5.28 -61.36 -0.32 -12.48 16 19 C 0.60 13.91 7.81 -12.48 -0.10 13.81 16 20 O -0.50 -13.56 15.72 -13.01 -0.20 -13.76 16 21 C -0.04 -0.87 6.69 -83.92 -0.56 -1.43 16 22 N -0.50 -10.62 10.83 24.02 0.26 -10.36 16 23 S 0.43 8.76 24.20 -107.50 -2.60 6.16 16 24 N -0.59 -15.77 12.18 28.50 0.35 -15.42 16 25 C 0.38 11.15 8.19 -17.49 -0.14 11.01 16 26 O -0.62 -21.48 17.64 -37.39 -0.66 -22.14 16 27 H 0.06 0.58 7.18 -51.93 -0.37 0.21 16 28 H 0.06 0.36 7.18 -51.93 -0.37 -0.01 16 29 H 0.06 0.56 8.14 -51.94 -0.42 0.14 16 30 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 31 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 33 H 0.40 2.44 7.66 -40.82 -0.31 2.13 16 34 H 0.10 0.43 8.14 -51.93 -0.42 0.00 16 35 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 36 H 0.09 1.05 7.93 -51.93 -0.41 0.64 16 37 H 0.34 5.21 9.30 45.56 0.42 5.63 16 38 H 0.16 0.71 8.06 -52.49 -0.42 0.28 16 39 H 0.16 -0.15 8.06 -52.49 -0.42 -0.57 16 40 H 0.15 -0.18 8.06 -52.49 -0.42 -0.60 16 41 H 0.16 0.11 8.06 -52.49 -0.42 -0.31 16 42 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 43 H 0.07 1.03 8.14 -51.93 -0.42 0.61 16 44 H 0.40 5.91 7.14 -40.82 -0.29 5.61 16 LS Contribution 399.32 15.07 6.02 6.02 Total: -1.00 -43.90 399.32 -9.58 -53.48 By element: Atomic # 1 Polarization: 22.32 SS G_CDS: -6.41 Total: 15.91 kcal Atomic # 6 Polarization: 31.52 SS G_CDS: -3.62 Total: 27.89 kcal Atomic # 7 Polarization: -45.28 SS G_CDS: -0.04 Total: -45.32 kcal Atomic # 8 Polarization: -61.22 SS G_CDS: -2.92 Total: -64.14 kcal Atomic # 16 Polarization: 8.76 SS G_CDS: -2.60 Total: 6.16 kcal Total LS contribution 6.02 Total: 6.02 kcal Total: -43.90 -9.58 -53.48 kcal The number of atoms in the molecule is 44 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. REAL300032381159.mol2 45 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 108.749 kcal (2) G-P(sol) polarization free energy of solvation -43.899 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 64.850 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.578 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.477 kcal (6) G-S(sol) free energy of system = (1) + (5) 55.272 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.49 seconds