Wall clock time and date at job start Wed Jan 15 2020 12:36:57 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09011 * 112.84773 * 279.66735 * 4 2 1 6 6 C 1.53781 * 113.61419 * 50.85939 * 4 2 1 7 7 C 1.53786 * 87.08069 * 139.98791 * 6 4 2 8 8 H 1.09001 * 113.62007 * 89.11774 * 7 6 4 9 9 N 1.46496 * 113.61098 * 219.93796 * 7 6 4 10 10 S 1.65607 * 119.99753 * 214.99486 * 9 7 6 11 11 O 1.42099 * 106.40149 * 178.53883 * 10 9 7 12 12 O 1.42097 * 106.40247 * 311.46089 * 10 9 7 13 13 C 1.76197 * 107.21706 * 65.00184 * 10 9 7 14 14 C 1.38242 * 120.00160 * 270.27628 * 13 10 9 15 15 C 1.38233 * 120.00110 * 180.02562 * 14 13 10 16 16 C 1.38237 * 120.00152 * 359.96709 * 15 14 13 17 Xx 1.80993 * 119.99748 * 179.97438 * 16 15 14 18 17 F 9.87791 * 120.22567 * 189.18973 * 4 1 2 19 18 F 1.61007 * 89.99932 * 135.00472 * 17 16 15 20 19 F 1.60997 * 90.00448 * 315.00141 * 17 16 15 21 20 F 1.61010 * 89.99856 * 225.00306 * 17 16 15 22 21 F 1.60997 * 90.00384 * 45.00352 * 17 16 15 23 22 C 1.38230 * 119.99763 * 359.96281 * 16 15 14 24 23 C 1.38235 * 120.00287 * 89.99860 * 13 10 9 25 24 C 1.53781 * 113.61876 * 148.46991 * 4 2 1 26 25 H 1.09001 * 113.61554 * 254.52912 * 6 4 2 27 26 H 1.08993 * 113.61697 * 25.43488 * 6 4 2 28 27 H 0.97002 * 120.00542 * 34.99657 * 9 7 6 29 28 H 1.07998 * 119.99284 * 359.97235 * 14 13 10 30 29 H 1.07999 * 119.99459 * 179.97438 * 15 14 13 31 30 H 1.08004 * 119.99881 * 180.02562 * 23 16 15 32 31 H 1.08007 * 119.99615 * 0.20738 * 24 13 10 33 32 H 1.09000 * 113.57353 * 334.56213 * 25 4 2 34 33 H 1.09000 * 113.70238 * 105.51689 * 25 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.0384 -1.7512 0.9986 6 6 1.5106 -2.2883 -1.0821 7 6 2.9940 -2.6411 -1.2826 8 1 3.3402 -3.4529 -0.6429 9 7 3.3690 -2.8239 -2.6869 10 16 4.5035 -3.9574 -3.1001 11 8 4.6171 -3.9138 -4.5159 12 8 5.6057 -3.7592 -2.2255 13 6 3.8312 -5.5370 -2.7034 14 6 4.0361 -6.0801 -1.4488 15 6 3.5091 -7.3196 -1.1378 16 6 2.7766 -8.0158 -2.0810 17 9 1.4718 -11.0818 -1.3110 18 9 0.6876 -9.2132 -2.3463 19 9 3.4867 -10.0649 -1.0016 20 9 2.5944 -10.2099 -3.0913 21 9 1.5799 -9.0682 -0.2565 22 6 2.5704 -7.4720 -3.3351 23 6 3.0939 -6.2306 -3.6448 24 6 3.3209 -1.2414 -0.7310 25 1 0.9133 -3.1153 -0.6982 26 1 1.0568 -1.8022 -1.9456 27 1 2.9528 -2.2812 -3.3748 28 1 4.6087 -5.5364 -0.7121 29 1 3.6696 -7.7441 -0.1577 30 1 1.9978 -8.0157 -4.0719 31 1 2.9329 -5.8058 -4.6247 32 1 3.3622 -0.4683 -1.4983 33 1 4.1839 -1.2251 -0.0654 RHF calculation, no. of doubly occupied orbitals= 63 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300010887201.mol2 34 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 12:36:57 Heat of formation + Delta-G solvation = 226.948894 kcal Electronic energy + Delta-G solvation = -30948.659106 eV Core-core repulsion = 25305.603025 eV Total energy + Delta-G solvation = -5643.056081 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 4.87 seconds Orbital eigenvalues (eV) -43.67251 -43.61837 -43.03707 -42.72871 -42.70277 -40.59872 -39.07453 -37.70291 -36.33012 -36.29565 -32.88086 -32.61675 -32.27987 -32.23293 -25.11254 -24.88656 -24.21659 -23.93020 -20.40788 -20.13936 -18.98517 -17.97908 -17.40442 -16.95172 -16.17423 -16.00286 -15.72629 -15.14257 -14.94914 -14.91445 -14.75041 -14.44817 -14.07236 -13.74648 -13.61532 -13.52307 -13.44928 -13.38784 -13.16025 -13.12728 -12.88705 -12.78687 -12.62137 -12.56503 -12.49510 -12.41844 -12.36956 -12.29416 -12.21873 -11.91719 -11.85074 -11.55707 -11.25529 -10.84894 -10.75470 -10.50417 -10.27593 -10.16622 -10.04781 -9.37312 -7.67124 -7.55649 -7.04607 -4.29918 -3.95677 -2.70376 -0.77040 -0.19274 -0.14582 1.91340 2.55727 3.09391 3.20488 3.26819 3.42780 3.81117 4.19071 4.29011 4.33633 4.60417 4.63497 4.68095 4.88160 4.89533 5.01500 5.16687 5.30234 5.52998 5.64549 6.21259 6.25091 6.31549 6.45725 6.56738 6.77847 6.88067 7.14748 10.52423 10.91381 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.013562 B = 0.003411 C = 0.002981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2064.054794 B = 8206.264446 C = 9389.234417 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.501 3.499 3 O -0.695 6.695 4 C -0.177 4.177 5 H 0.086 0.914 6 C -0.115 4.115 7 C 0.110 3.890 8 H 0.106 0.894 9 N -1.090 6.090 10 S 2.693 3.307 11 O -0.947 6.947 12 O -0.935 6.935 13 C -0.673 4.673 14 C 0.031 3.969 15 C -0.128 4.128 16 C 0.407 3.593 17 F -0.003 7.003 18 F -0.172 7.172 19 F -0.122 7.122 20 F -0.232 7.232 21 F -0.227 7.227 22 C -0.130 4.130 23 C 0.035 3.965 24 C -0.116 4.116 25 H 0.066 0.934 26 H 0.086 0.914 27 H 0.425 0.575 28 H 0.192 0.808 29 H 0.187 0.813 30 H 0.188 0.812 31 H 0.191 0.809 32 H 0.090 0.910 33 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.180 -18.644 -8.086 22.300 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 -0.615 6.615 2 C 0.336 3.664 3 O -0.612 6.612 4 C -0.199 4.199 5 H 0.104 0.896 6 C -0.154 4.154 7 C 0.004 3.996 8 H 0.124 0.876 9 N -0.852 5.852 10 S 2.776 3.224 11 O -0.937 6.937 12 O -0.925 6.925 13 C -0.754 4.754 14 C 0.012 3.988 15 C -0.146 4.146 16 C 0.399 3.601 17 F -0.002 7.002 18 F -0.171 7.171 19 F -0.121 7.121 20 F -0.228 7.228 21 F -0.224 7.224 22 C -0.148 4.148 23 C 0.017 3.983 24 C -0.156 4.156 25 H 0.085 0.915 26 H 0.105 0.895 27 H 0.262 0.738 28 H 0.209 0.791 29 H 0.205 0.795 30 H 0.205 0.795 31 H 0.208 0.792 32 H 0.108 0.892 33 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 9.867 -18.306 -8.316 22.397 hybrid contribution -1.143 -2.028 0.399 2.362 sum 8.724 -20.335 -7.917 23.501 Atomic orbital electron populations 1.90633 1.17992 1.90439 1.62421 1.17982 0.86103 0.85916 0.76395 1.90632 1.74085 1.34207 1.62226 1.23550 0.96907 1.02297 0.97150 0.89594 1.23067 0.93060 0.99024 1.00291 1.22837 0.98502 0.99564 0.78697 0.87635 1.55489 1.62388 1.51407 1.15929 1.02422 0.73823 0.72515 0.73649 1.93631 1.85549 1.85975 1.28583 1.93659 1.47675 1.83865 1.67283 1.32116 1.13903 1.27341 1.02005 1.21324 0.92808 0.89357 0.95296 1.22004 0.97161 0.92568 1.02884 1.27120 0.90113 0.50441 0.92383 1.99968 1.96845 1.18995 1.84434 1.99917 1.94354 1.35342 1.87447 1.99956 1.91562 1.87179 1.33419 1.99927 1.90352 1.95671 1.36896 1.99927 1.57304 1.82417 1.82717 1.21964 1.02843 0.94747 0.95240 1.21242 0.89153 0.87981 0.99964 1.23162 0.98076 0.94332 1.00002 0.91550 0.89534 0.73775 0.79119 0.79542 0.79484 0.79233 0.89191 0.91366 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 114. 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 -0.70 -23.86 17.85 -20.23 -0.36 -24.22 16 2 C 0.50 15.40 7.46 36.00 0.27 15.66 16 3 O -0.70 -23.65 17.46 -20.23 -0.35 -24.00 16 4 C -0.18 -3.86 4.22 -90.96 -0.38 -4.24 16 5 H 0.09 1.72 8.14 -51.92 -0.42 1.29 16 6 C -0.11 -1.92 7.31 -25.92 -0.19 -2.11 16 7 C 0.11 1.39 4.35 -67.02 -0.29 1.10 16 8 H 0.11 0.96 7.76 -51.93 -0.40 0.56 16 9 N -1.09 -10.60 5.79 -4.12 -0.02 -10.62 16 10 S 2.69 22.84 5.68 -107.50 -0.61 22.23 16 11 O -0.95 -9.69 17.28 -57.17 -0.99 -10.68 16 12 O -0.94 -10.37 17.05 -57.17 -0.97 -11.34 16 13 C -0.67 -4.05 5.95 -39.58 -0.24 -4.29 16 14 C 0.03 0.16 9.24 -39.58 -0.37 -0.21 16 15 C -0.13 -0.80 8.62 -39.58 -0.34 -1.14 16 16 C 0.41 3.48 4.82 -39.58 -0.19 3.28 16 17 F 0.00 -0.04 16.66 2.25 0.04 0.00 16 18 F -0.17 -2.45 15.31 2.25 0.03 -2.42 16 19 F -0.12 -1.58 15.32 2.25 0.03 -1.55 16 20 F -0.23 -3.20 15.32 2.25 0.03 -3.16 16 21 F -0.23 -3.28 15.31 2.25 0.03 -3.24 16 22 C -0.13 -0.80 8.62 -39.58 -0.34 -1.14 16 23 C 0.04 0.17 9.52 -39.58 -0.38 -0.21 16 24 C -0.12 -2.06 7.13 -25.83 -0.18 -2.24 16 25 H 0.07 0.99 8.14 -51.93 -0.42 0.56 16 26 H 0.09 1.53 8.09 -51.93 -0.42 1.11 16 27 H 0.43 3.72 8.94 -34.47 -0.31 3.41 16 28 H 0.19 0.57 7.62 -52.49 -0.40 0.17 16 29 H 0.19 0.92 7.40 -52.49 -0.39 0.54 16 30 H 0.19 0.94 7.40 -52.48 -0.39 0.55 16 31 H 0.19 0.44 7.62 -52.48 -0.40 0.04 16 32 H 0.09 1.74 8.01 -51.93 -0.42 1.33 16 33 H 0.07 1.12 8.14 -51.93 -0.42 0.69 16 LS Contribution 323.52 15.07 4.88 4.88 Total: -1.00 -44.12 323.52 -5.28 -49.41 By element: Atomic # 1 Polarization: 14.64 SS G_CDS: -4.39 Total: 10.25 kcal Atomic # 6 Polarization: 7.11 SS G_CDS: -2.63 Total: 4.48 kcal Atomic # 7 Polarization: -10.60 SS G_CDS: -0.02 Total: -10.62 kcal Atomic # 8 Polarization: -67.57 SS G_CDS: -2.68 Total: -70.25 kcal Atomic # 9 Polarization: -10.55 SS G_CDS: 0.18 Total: -10.37 kcal Atomic # 16 Polarization: 22.84 SS G_CDS: -0.61 Total: 22.23 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -44.12 -5.28 -49.41 kcal The number of atoms in the molecule is 33 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. REAL300010887201.mol2 34 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 276.355 kcal (2) G-P(sol) polarization free energy of solvation -44.122 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 232.233 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.284 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.406 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.88 seconds