Wall clock time and date at job start Wed Jan 15 2020 13:21:42 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 O 2 2 C 1.21595 * 1 3 3 N 1.34769 * 120.00000 * 2 1 4 4 C 1.46496 * 120.00212 * 0.02562 * 3 2 1 5 5 C 1.53000 * 109.47383 * 180.02562 * 4 3 2 6 6 N 1.46496 * 109.47383 * 180.02562 * 5 4 3 7 7 C 1.34782 * 120.00440 * 99.21535 * 6 5 4 8 8 O 1.21549 * 120.00313 * 187.16384 * 7 6 5 9 9 C 1.47859 * 119.99313 * 7.16273 * 7 6 5 10 10 C 1.39718 * 120.12796 * 329.82542 * 9 7 6 11 11 C 1.38067 * 120.22728 * 179.71059 * 10 9 7 12 12 C 1.38135 * 120.27142 * 0.57821 * 11 10 9 13 13 C 1.39607 * 119.89195 * 359.70130 * 12 11 10 14 14 C 1.38838 * 120.25683 * 0.02562 * 13 12 11 15 Xx 1.57054 * 106.89689 * 179.97438 * 13 12 11 16 15 O 1.42001 * 126.47319 * 180.02562 * 15 13 12 17 16 O 1.42083 * 107.05097 * 0.02562 * 15 13 12 18 17 C 1.42642 * 108.82115 * 0.02562 * 17 15 13 19 18 C 1.46506 * 120.00034 * 279.21871 * 6 5 4 20 19 C 1.53003 * 117.50015 * 196.43184 * 19 6 5 21 20 C 1.52997 * 117.50113 * 127.76882 * 19 6 5 22 21 C 1.47513 * 119.99584 * 180.27817 * 2 1 3 23 22 N 1.31173 * 122.57570 * 179.70989 * 22 2 1 24 23 S 1.56196 * 108.93520 * 179.88842 * 23 22 2 25 24 N 1.69339 * 97.40025 * 0.32414 * 24 23 22 26 25 C 1.30925 * 106.29308 * 359.81064 * 25 24 23 27 26 O 1.35793 * 123.73273 * 179.97438 * 26 25 24 28 27 H 0.97000 * 119.99894 * 180.02562 * 3 2 1 29 28 H 1.09004 * 109.47117 * 299.99942 * 4 3 2 30 29 H 1.09002 * 109.47299 * 59.99792 * 4 3 2 31 30 H 1.09003 * 109.47403 * 299.99930 * 5 4 3 32 31 H 1.08994 * 109.47156 * 59.99951 * 5 4 3 33 32 H 1.07999 * 119.88537 * 359.97438 * 10 9 7 34 33 H 1.08007 * 119.86018 * 180.25758 * 11 10 9 35 34 H 1.08003 * 120.20143 * 180.02562 * 14 13 12 36 35 H 0.96708 * 114.00024 * 180.02562 * 16 15 13 37 36 H 1.09004 * 109.50107 * 240.01154 * 18 17 15 38 37 H 1.08997 * 109.46960 * 119.97080 * 18 17 15 39 38 H 1.08997 * 115.54692 * 342.10149 * 19 6 5 40 39 H 1.09000 * 117.49681 * 359.97438 * 20 19 6 41 40 H 1.08996 * 117.49767 * 145.02393 * 20 19 6 42 41 H 1.09003 * 117.50295 * 214.97871 * 21 19 6 43 42 H 1.09003 * 117.50069 * 359.97438 * 21 19 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2159 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1574 2.4359 0.0006 5 6 2.1516 3.5988 -0.0002 6 7 1.4192 4.8675 0.0010 7 6 1.2453 5.5443 1.1535 8 8 0.5296 6.5264 1.1796 9 6 1.9254 5.0921 2.3860 10 6 2.2039 3.7362 2.5762 11 6 2.8442 3.3124 3.7236 12 6 3.2037 4.2237 4.6975 13 6 2.9242 5.5797 4.5186 14 6 2.2857 6.0162 3.3656 15 8 3.3853 7.7233 6.0440 16 8 4.0218 5.3433 6.6478 17 6 3.8920 4.0655 6.0273 18 6 0.8755 5.4006 -1.2506 19 6 0.4688 6.8755 -1.2727 20 6 -0.6053 5.7848 -1.2707 21 6 1.9534 -1.2775 -0.0062 22 7 3.2638 -1.3366 -0.0121 23 16 3.7037 -2.8353 -0.0146 24 7 2.1537 -3.5175 -0.0174 25 6 1.3113 -2.5153 -0.0121 26 8 -0.0384 -2.6647 -0.0129 27 1 2.8598 1.1671 -0.0004 28 1 0.5303 2.4938 -0.8892 29 1 0.5310 2.4934 0.8908 30 1 2.7790 3.5411 0.8893 31 1 2.7775 3.5410 -0.8906 32 1 1.9211 3.0177 1.8211 33 1 3.0603 2.2633 3.8626 34 1 2.0703 7.0656 3.2279 35 1 3.7708 7.9911 6.8895 36 1 3.3009 3.4092 6.6661 37 1 4.8809 3.6325 5.8769 38 1 1.2991 4.9817 -2.1633 39 1 0.6054 7.4490 -0.3559 40 1 0.6245 7.4266 -2.2001 41 1 -1.1559 5.6191 -2.1968 42 1 -1.1753 5.6406 -0.3528 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032117228.mol2 43 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 13:21:42 Heat of formation + Delta-G solvation = 146.913998 kcal Electronic energy + Delta-G solvation = -33635.428321 eV Core-core repulsion = 28754.435278 eV Total energy + Delta-G solvation = -4880.993043 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 9.58 seconds Orbital eigenvalues (eV) -41.67517 -39.79705 -39.62776 -38.03531 -37.04178 -36.25454 -34.93871 -33.96218 -32.86799 -32.06825 -31.90045 -31.04485 -30.45536 -29.26627 -26.64420 -25.78958 -23.91546 -23.51351 -22.83234 -22.62307 -22.09413 -20.88950 -19.95114 -19.29589 -18.08988 -17.56611 -17.22034 -16.99878 -16.83798 -16.07508 -15.75965 -15.44042 -15.35465 -15.26183 -15.01547 -14.73795 -14.67646 -14.51690 -14.05274 -13.96515 -13.63556 -13.55862 -13.31415 -13.24501 -13.13636 -12.82118 -12.47613 -12.14086 -11.80397 -11.77233 -11.60230 -11.41897 -10.75899 -10.74784 -10.69115 -10.47439 -10.27283 -10.05890 -9.83559 -9.71830 -9.38030 -9.25568 -9.04133 -8.96457 -8.91906 -8.81062 -7.92846 -6.51122 -5.90208 -2.13237 -0.12781 0.25244 1.19545 1.95318 2.09378 2.33744 2.73878 2.95074 3.22961 3.25536 3.60081 3.65933 3.72117 3.89447 4.06399 4.15337 4.22719 4.27284 4.36031 4.50893 4.56913 4.71477 4.77232 4.86542 4.97998 5.08018 5.18310 5.26062 5.30948 5.32080 5.33844 5.38725 5.48302 5.51814 5.61781 5.64368 5.70980 5.76297 6.00835 6.23508 6.31094 6.34913 6.44007 6.68255 7.35261 7.49183 7.58136 8.08214 8.57103 8.93765 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.007686 B = 0.002976 C = 0.002279 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3642.340082 B = 9406.401669 C =12283.858623 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.494 6.494 2 C 0.605 3.395 3 N -0.731 5.731 4 C 0.095 3.905 5 C 0.063 3.937 6 N -0.568 5.568 7 C 0.569 3.431 8 O -0.509 6.509 9 C -0.102 4.102 10 C -0.104 4.104 11 C -0.101 4.101 12 C -0.053 4.053 13 C 0.245 3.755 14 C -0.071 4.071 15 O -0.599 6.599 16 O -0.462 6.462 17 C 0.088 3.912 18 C 0.066 3.934 19 C -0.188 4.188 20 C -0.181 4.181 21 C -0.038 4.038 22 N -0.504 5.504 23 S 0.446 5.554 24 N -0.585 5.585 25 C 0.378 3.622 26 O -0.617 6.617 27 H 0.406 0.594 28 H 0.083 0.917 29 H 0.075 0.925 30 H 0.116 0.884 31 H 0.097 0.903 32 H 0.180 0.820 33 H 0.170 0.830 34 H 0.173 0.827 35 H 0.345 0.655 36 H 0.072 0.928 37 H 0.072 0.928 38 H 0.137 0.863 39 H 0.133 0.867 40 H 0.094 0.906 41 H 0.100 0.900 42 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.912 13.078 -2.470 15.483 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 O -0.364 6.364 2 C 0.387 3.613 3 N -0.389 5.389 4 C -0.030 4.030 5 C -0.060 4.060 6 N -0.298 5.298 7 C 0.357 3.643 8 O -0.386 6.386 9 C -0.106 4.106 10 C -0.121 4.121 11 C -0.118 4.118 12 C -0.055 4.055 13 C 0.229 3.771 14 C -0.090 4.090 15 O -0.429 6.429 16 O -0.400 6.400 17 C 0.007 3.993 18 C -0.037 4.037 19 C -0.226 4.226 20 C -0.220 4.220 21 C -0.228 4.228 22 N -0.351 5.351 23 S 0.482 5.518 24 N -0.463 5.463 25 C 0.160 3.840 26 O -0.525 6.525 27 H 0.241 0.759 28 H 0.101 0.899 29 H 0.093 0.907 30 H 0.133 0.867 31 H 0.116 0.884 32 H 0.197 0.803 33 H 0.187 0.813 34 H 0.190 0.810 35 H 0.180 0.820 36 H 0.090 0.910 37 H 0.090 0.910 38 H 0.154 0.846 39 H 0.151 0.849 40 H 0.112 0.888 41 H 0.118 0.882 42 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 7.538 12.784 -2.862 15.115 hybrid contribution -0.456 1.215 0.815 1.532 sum 7.082 13.999 -2.047 15.821 Atomic orbital electron populations 1.90862 1.12565 1.86163 1.46831 1.16971 0.86416 0.81424 0.76519 1.45705 1.10513 1.04352 1.78281 1.21722 0.95001 0.82204 1.04038 1.22717 0.94786 0.82023 1.06479 1.46926 1.54939 1.21461 1.06436 1.17898 0.81000 0.83109 0.82283 1.90719 1.37223 1.26524 1.84097 1.19644 1.03765 0.92397 0.94775 1.22697 0.95451 0.95705 0.98238 1.21148 0.98716 1.00580 0.91393 1.23710 0.96774 0.86794 0.98183 1.30605 0.99809 0.72140 0.74573 1.21405 0.95422 1.03871 0.88272 1.93522 1.84042 1.25868 1.39423 1.94977 1.84086 1.16690 1.44295 1.20650 0.97959 0.92681 0.88043 1.21825 0.97195 0.98346 0.86347 1.23806 1.02119 0.91422 1.05221 1.23313 0.91536 1.03238 1.03890 1.22922 0.88109 0.98218 1.13533 1.72125 1.17111 1.28076 1.17768 1.81622 1.20292 0.89713 1.60151 1.77557 0.98524 1.26178 1.44013 1.20878 0.93463 0.84570 0.85063 1.93969 1.02704 1.91100 1.64730 0.75860 0.89871 0.90745 0.86685 0.88432 0.80336 0.81259 0.81014 0.81951 0.91029 0.91046 0.84578 0.84928 0.88805 0.88176 0.88150 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 108. 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 O -0.49 -11.89 15.72 -13.01 -0.20 -12.09 16 2 C 0.61 11.98 7.81 -12.48 -0.10 11.88 16 3 N -0.73 -9.38 5.55 -61.36 -0.34 -9.72 16 4 C 0.10 0.98 4.91 -4.04 -0.02 0.96 16 5 C 0.06 0.43 5.02 -4.04 -0.02 0.41 16 6 N -0.57 -4.75 2.85 -167.21 -0.48 -5.22 16 7 C 0.57 5.78 7.26 -12.32 -0.09 5.69 16 8 O -0.51 -6.38 12.45 5.32 0.07 -6.32 16 9 C -0.10 -0.94 5.59 -104.97 -0.59 -1.53 16 10 C -0.10 -0.81 7.49 -39.09 -0.29 -1.10 16 11 C -0.10 -0.76 10.02 -39.68 -0.40 -1.16 16 12 C -0.05 -0.53 6.31 -104.21 -0.66 -1.19 16 13 C 0.25 2.96 10.26 -38.85 -0.40 2.56 16 14 C -0.07 -0.73 9.64 -38.92 -0.38 -1.11 16 15 O -0.60 -10.64 18.54 -56.57 -1.05 -11.69 16 16 O -0.46 -7.86 15.05 -56.57 -0.85 -8.71 16 17 C 0.09 1.03 7.74 35.94 0.28 1.31 16 18 C 0.07 0.53 6.61 -67.93 -0.45 0.08 16 19 C -0.19 -1.64 9.63 -26.69 -0.26 -1.89 16 20 C -0.18 -1.64 9.87 -26.69 -0.26 -1.90 16 21 C -0.04 -0.84 6.69 -83.92 -0.56 -1.40 16 22 N -0.50 -9.26 10.83 24.02 0.26 -9.00 16 23 S 0.45 8.11 24.20 -107.50 -2.60 5.51 16 24 N -0.58 -14.56 12.18 28.49 0.35 -14.22 16 25 C 0.38 10.27 8.19 -17.49 -0.14 10.13 16 26 O -0.62 -20.06 17.64 -37.38 -0.66 -20.72 16 27 H 0.41 4.23 7.96 -40.82 -0.32 3.90 16 28 H 0.08 0.94 8.14 -51.93 -0.42 0.52 16 29 H 0.07 0.83 7.15 -51.93 -0.37 0.46 16 30 H 0.12 0.66 3.90 -52.77 -0.21 0.45 16 31 H 0.10 0.49 8.13 -51.93 -0.42 0.07 16 32 H 0.18 1.33 2.68 -52.49 -0.14 1.19 16 33 H 0.17 0.90 8.06 -52.48 -0.42 0.48 16 34 H 0.17 1.75 7.93 -52.48 -0.42 1.33 16 35 H 0.35 5.06 9.30 45.56 0.42 5.48 16 36 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 37 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 38 H 0.14 0.81 8.14 -51.93 -0.42 0.39 16 39 H 0.13 1.44 5.26 -52.01 -0.27 1.17 16 40 H 0.09 0.66 8.14 -51.93 -0.42 0.23 16 41 H 0.10 0.77 8.14 -51.93 -0.42 0.34 16 42 H 0.10 1.11 7.56 -51.93 -0.39 0.71 16 LS Contribution 374.84 15.07 5.65 5.65 Total: -1.00 -38.20 374.84 -9.28 -47.48 By element: Atomic # 1 Polarization: 22.42 SS G_CDS: -5.08 Total: 17.34 kcal Atomic # 6 Polarization: 26.06 SS G_CDS: -4.33 Total: 21.73 kcal Atomic # 7 Polarization: -37.96 SS G_CDS: -0.21 Total: -38.17 kcal Atomic # 8 Polarization: -56.83 SS G_CDS: -2.70 Total: -59.53 kcal Atomic # 16 Polarization: 8.11 SS G_CDS: -2.60 Total: 5.51 kcal Total LS contribution 5.65 Total: 5.65 kcal Total: -38.20 -9.28 -47.48 kcal The number of atoms in the molecule is 42 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. REAL300032117228.mol2 43 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 194.389 kcal (2) G-P(sol) polarization free energy of solvation -38.198 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.191 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.277 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.475 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.914 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.58 seconds