Wall clock time and date at job start Thu Jan 16 2020 19:30:48 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 H 1.08995 * 109.46903 * 30.00207 * 3 2 1 5 5 C 1.52996 * 109.47002 * 269.99932 * 3 2 1 6 6 C 1.52997 * 109.46668 * 149.99906 * 3 2 1 7 7 H 1.09002 * 109.47048 * 184.99879 * 6 3 2 8 8 N 1.46503 * 109.47271 * 65.00456 * 6 3 2 9 9 S 1.65599 * 120.00266 * 144.99664 * 8 6 3 10 10 O 1.42089 * 106.40295 * 178.53916 * 9 8 6 11 11 O 1.42105 * 106.40071 * 311.45969 * 9 8 6 12 12 C 1.76200 * 107.21910 * 64.99830 * 9 8 6 13 13 C 1.38236 * 119.99782 * 270.27486 * 12 9 8 14 14 C 1.38242 * 119.99882 * 179.97438 * 13 12 9 15 15 C 1.38235 * 119.99996 * 359.97438 * 14 13 12 16 Xx 1.80990 * 120.00147 * 179.97438 * 15 14 13 17 16 F 9.99954 * 119.82832 * 302.65020 * 3 1 2 18 17 F 1.61002 * 90.00336 * 134.99740 * 16 15 14 19 18 F 1.60997 * 90.00128 * 314.99845 * 16 15 14 20 19 F 1.61002 * 90.00242 * 225.00077 * 16 15 14 21 20 F 1.60999 * 90.00156 * 44.99786 * 16 15 14 22 21 C 1.38241 * 119.99718 * 359.95264 * 15 14 13 23 22 C 1.38232 * 120.00110 * 89.99950 * 12 9 8 24 23 C 1.50693 * 109.47323 * 304.99868 * 6 3 2 25 24 O 1.21929 * 120.00154 * 90.00473 * 24 6 3 26 25 O 1.21924 * 120.00363 * 270.00062 * 24 6 3 27 26 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 28 27 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 29 28 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 30 29 H 1.08995 * 109.47516 * 299.99900 * 5 3 2 31 30 H 1.09001 * 109.47114 * 60.00397 * 5 3 2 32 31 H 1.09004 * 109.46921 * 180.02562 * 5 3 2 33 32 H 0.97002 * 119.99797 * 324.99585 * 8 6 3 34 33 H 1.08000 * 120.00332 * 359.97438 * 13 12 9 35 34 H 1.08000 * 120.00322 * 179.97438 * 14 13 12 36 35 H 1.08001 * 119.99697 * 180.02562 * 22 15 14 37 36 H 1.07997 * 119.99812 * 0.20364 * 23 12 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 8 1.4291 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 1 1.3451 1.9993 0.5138 5 6 2.2178 1.7713 -1.4425 6 6 3.3589 1.2631 0.7213 7 1 3.7610 2.2732 0.7995 8 7 4.2913 0.4238 -0.0354 9 16 5.9004 0.8118 -0.0864 10 8 6.5327 -0.1993 -0.8588 11 8 5.9697 2.1940 -0.4092 12 6 6.5278 0.6516 1.5523 13 6 6.4991 1.7335 2.4123 14 6 6.9909 1.6076 3.6981 15 6 7.5109 0.3997 4.1240 16 9 8.7306 0.0891 7.3040 17 9 7.3843 -1.1695 5.9652 18 9 8.9264 1.6395 5.6495 19 9 9.4473 -0.5382 5.2370 20 9 6.8635 1.0083 6.3776 21 6 7.5382 -0.6826 3.2644 22 6 7.0436 -0.5576 1.9797 23 6 3.1725 0.6884 2.1018 24 8 3.2701 -0.5139 2.2800 25 8 2.9241 1.4255 3.0406 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 2.8830 1.0774 -1.9563 30 1 1.2569 1.8015 -1.9563 31 1 2.6616 2.7669 -1.4425 32 1 3.9661 -0.3593 -0.5065 33 1 6.0924 2.6771 2.0796 34 1 6.9688 2.4529 4.3699 35 1 7.9441 -1.6265 3.5974 36 1 7.0649 -1.4032 1.3082 RHF calculation, no. of doubly occupied orbitals= 67 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017101063.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:30:48 Heat of formation + Delta-G solvation = 152.108578 kcal Electronic energy + Delta-G solvation = -35389.380438 eV Core-core repulsion = 29397.085367 eV Total energy + Delta-G solvation = -5992.295071 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 29.07 seconds Orbital eigenvalues (eV) -43.85292 -41.27405 -40.84236 -40.47994 -40.28426 -40.25396 -40.16512 -40.12862 -39.17604 -38.88282 -37.95003 -37.71841 -33.05199 -32.74153 -32.48060 -29.75258 -27.80428 -24.34378 -24.27214 -23.91570 -22.99784 -22.18052 -20.21127 -20.08166 -19.57463 -19.16015 -18.86448 -18.30279 -17.55412 -17.19564 -16.49252 -16.42533 -16.28383 -15.92949 -15.79104 -15.06633 -14.92539 -14.70430 -14.21251 -13.90996 -13.89583 -13.83319 -13.77653 -13.51524 -13.41801 -13.34217 -13.00949 -12.82839 -12.76836 -12.28557 -11.95738 -11.82376 -11.51083 -11.10403 -11.07534 -11.00266 -10.94732 -10.73991 -10.50130 -10.34019 -10.25268 -9.90925 -9.75931 -9.45665 -9.44860 -9.38152 -8.35251 -5.60900 -2.85039 -1.99939 -1.15995 -0.83484 -0.40368 -0.31369 0.21509 0.55771 1.44551 1.64093 1.80506 2.11269 2.24768 2.59810 2.80151 3.16070 3.26945 3.32515 3.44943 3.66414 3.70372 4.04585 4.15337 4.18079 4.29264 4.39537 4.44631 4.46108 4.49447 4.56114 4.68383 4.72300 5.00382 5.15400 5.27217 5.34467 5.56132 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.014805 B = 0.003772 C = 0.003376 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1890.790121 B = 7421.611940 C = 8291.002995 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.014 3.986 2 O -0.376 6.376 3 C 0.079 3.921 4 H 0.182 0.818 5 C -0.168 4.168 6 C 0.223 3.777 7 H 0.307 0.693 8 N -0.882 5.882 9 S 2.709 3.291 10 O -0.885 6.885 11 O -0.864 6.864 12 C -0.739 4.739 13 C 0.034 3.966 14 C -0.177 4.177 15 C 0.486 3.514 16 F -0.345 7.345 17 F -0.589 7.589 18 F -0.565 7.565 19 F -0.584 7.584 20 F -0.570 7.570 21 C -0.185 4.185 22 C 0.050 3.950 23 C 0.517 3.483 24 O -0.251 6.251 25 O -0.261 6.261 26 H 0.066 0.934 27 H 0.094 0.906 28 H 0.096 0.904 29 H 0.094 0.906 30 H 0.135 0.865 31 H 0.133 0.867 32 H 0.482 0.518 33 H 0.250 0.750 34 H 0.138 0.862 35 H 0.126 0.874 36 H 0.224 0.776 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -43.739 9.623 -54.856 70.816 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 -0.080 4.080 2 O -0.293 6.293 3 C 0.017 3.983 4 H 0.199 0.801 5 C -0.226 4.226 6 C 0.086 3.914 7 H 0.321 0.679 8 N -0.650 5.650 9 S 2.792 3.208 10 O -0.875 6.875 11 O -0.854 6.854 12 C -0.820 4.820 13 C 0.016 3.984 14 C -0.195 4.195 15 C 0.476 3.524 16 F -0.345 7.345 17 F -0.586 7.586 18 F -0.562 7.562 19 F -0.581 7.581 20 F -0.567 7.567 21 C -0.204 4.204 22 C 0.032 3.968 23 C 0.319 3.681 24 O -0.137 6.137 25 O -0.148 6.148 26 H 0.084 0.916 27 H 0.113 0.887 28 H 0.115 0.885 29 H 0.113 0.887 30 H 0.152 0.848 31 H 0.151 0.849 32 H 0.330 0.670 33 H 0.266 0.734 34 H 0.156 0.844 35 H 0.144 0.856 36 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges -43.154 9.437 -54.746 70.346 hybrid contribution 1.337 -1.353 4.028 4.455 sum -41.817 8.083 -50.718 66.230 Atomic orbital electron populations 1.23428 0.75634 1.05556 1.03372 1.87972 1.24558 1.24915 1.91851 1.24549 0.87354 0.89957 0.96456 0.80065 1.23267 1.08935 1.06215 0.84165 1.29247 1.00950 0.95724 0.65512 0.67896 1.58818 1.30924 1.36586 1.38636 1.03089 0.71564 0.75236 0.70884 1.93790 1.69245 1.59739 1.64716 1.93797 1.82610 1.29275 1.79674 1.31389 1.23594 1.00440 1.26611 1.21642 0.91482 1.00515 0.84716 1.21895 1.01907 0.96502 0.99236 1.25746 0.83091 0.95182 0.48396 2.00000 1.96007 1.39623 1.98824 1.99880 1.98806 1.67748 1.92184 1.99878 1.97811 1.63250 1.95300 1.99881 1.90582 1.79201 1.88408 1.99876 1.85796 1.76553 1.94453 1.21869 1.04815 0.99861 0.93870 1.21315 0.87823 0.98961 0.88713 1.23048 0.74791 0.87982 0.82308 1.91478 1.64528 1.16978 1.40713 1.91556 1.60175 1.59308 1.03788 0.91555 0.88750 0.88537 0.88673 0.84752 0.84864 0.66987 0.73443 0.84442 0.85603 0.75948 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 610. 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 0.01 -0.26 10.82 113.37 1.23 0.97 16 2 O -0.38 6.88 9.48 -148.98 -1.41 5.46 16 3 C 0.08 -1.99 2.55 30.59 0.08 -1.92 16 4 H 0.18 -5.76 7.79 -2.39 -0.02 -5.78 16 5 C -0.17 4.93 9.31 71.98 0.67 5.60 16 6 C 0.22 -4.31 2.68 44.24 0.12 -4.19 16 7 H 0.31 -9.55 7.50 -2.39 -0.02 -9.57 16 8 N -0.88 15.02 4.20 -172.53 -0.73 14.30 16 9 S 2.71 -12.70 5.72 -56.49 -0.32 -13.03 16 10 O -0.89 -1.11 17.28 -128.00 -2.21 -3.32 16 11 O -0.86 5.43 16.63 -128.00 -2.13 3.30 16 12 C -0.74 -11.18 5.94 22.27 0.13 -11.05 16 13 C 0.03 0.76 9.52 22.27 0.21 0.97 16 14 C -0.18 -9.15 8.62 22.27 0.19 -8.96 16 15 C 0.49 35.08 4.82 22.27 0.11 35.19 16 16 F -0.34 -41.77 16.66 44.97 0.75 -41.02 16 17 F -0.59 -64.46 15.31 44.97 0.69 -63.77 16 18 F -0.57 -61.44 15.31 44.97 0.69 -60.76 16 19 F -0.58 -64.58 15.31 44.97 0.69 -63.90 16 20 F -0.57 -61.06 15.31 44.97 0.69 -60.37 16 21 C -0.19 -10.29 8.62 22.27 0.19 -10.10 16 22 C 0.05 1.36 9.52 22.27 0.21 1.57 16 23 C 0.52 -1.81 6.77 71.23 0.48 -1.33 16 24 O -0.25 -1.18 17.51 19.35 0.34 -0.84 16 25 O -0.26 -0.98 18.00 19.04 0.34 -0.64 16 26 H 0.07 -1.19 8.09 -2.39 -0.02 -1.21 16 27 H 0.09 -2.16 7.87 -2.38 -0.02 -2.18 16 28 H 0.10 -1.40 8.14 -2.39 -0.02 -1.42 16 29 H 0.09 -2.80 7.38 -2.39 -0.02 -2.81 16 30 H 0.13 -4.07 7.87 -2.39 -0.02 -4.09 16 31 H 0.13 -4.39 8.14 -2.38 -0.02 -4.41 16 32 H 0.48 -11.29 8.45 -96.74 -0.82 -12.10 16 33 H 0.25 0.69 7.62 -2.91 -0.02 0.67 16 34 H 0.14 8.18 7.40 -2.91 -0.02 8.16 16 35 H 0.13 8.21 7.40 -2.91 -0.02 8.19 16 36 H 0.22 3.09 7.62 -2.91 -0.02 3.06 16 Total: -1.00 -301.25 347.18 -0.05 -301.29 By element: Atomic # 1 Polarization: -22.42 SS G_CDS: -1.05 Total: -23.48 kcal Atomic # 6 Polarization: 3.14 SS G_CDS: 3.62 Total: 6.76 kcal Atomic # 7 Polarization: 15.02 SS G_CDS: -0.73 Total: 14.30 kcal Atomic # 8 Polarization: 9.04 SS G_CDS: -5.07 Total: 3.97 kcal Atomic # 9 Polarization: -293.31 SS G_CDS: 3.50 Total: -289.81 kcal Atomic # 16 Polarization: -12.70 SS G_CDS: -0.32 Total: -13.03 kcal Total: -301.25 -0.05 -301.29 kcal The number of atoms in the molecule is 36 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. REAL300017101063.mol2 37 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 453.402 kcal (2) G-P(sol) polarization free energy of solvation -301.246 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.156 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.047 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -301.293 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.109 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.07 seconds