Wall clock time and date at job start Mon Jan 13 2020 22:14:31 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 C 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 C 1.53009 * 109.46775 * 179.97438 * 4 3 2 6 6 N 1.46503 * 109.47072 * 65.00013 * 5 4 3 7 7 S 1.65596 * 119.99894 * 214.99668 * 6 5 4 8 8 O 1.42099 * 106.40261 * 178.54248 * 7 6 5 9 9 O 1.42099 * 106.40270 * 311.46180 * 7 6 5 10 10 C 1.76198 * 107.21702 * 65.00279 * 7 6 5 11 11 C 1.38220 * 120.00108 * 270.26889 * 10 7 6 12 12 C 1.38251 * 120.00080 * 179.97438 * 11 10 7 13 13 C 1.38214 * 119.99968 * 359.97438 * 12 11 10 14 14 C 1.38252 * 120.00039 * 359.97438 * 13 12 11 15 Xx 1.81004 * 119.99722 * 179.97438 * 14 13 12 16 15 F 7.45783 * 67.33924 * 319.74313 * 2 1 3 17 16 F 1.60996 * 89.99999 * 314.99387 * 15 14 13 18 17 F 1.60998 * 89.99882 * 134.99869 * 15 14 13 19 18 F 1.61000 * 90.00344 * 44.99968 * 15 14 13 20 19 F 1.61007 * 89.99828 * 224.99558 * 15 14 13 21 20 C 1.38213 * 120.00383 * 359.80608 * 14 13 12 22 21 C 1.50698 * 109.46872 * 185.00065 * 5 4 3 23 22 O 1.21928 * 119.99892 * 90.00015 * 22 5 4 24 23 O 1.21921 * 119.99937 * 270.00139 * 22 5 4 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 1.08998 * 109.47237 * 299.99538 * 4 3 2 31 30 H 1.08998 * 109.46722 * 60.00211 * 4 3 2 32 31 H 1.08996 * 109.46883 * 304.99931 * 5 4 3 33 32 H 0.97001 * 119.99691 * 35.00149 * 6 5 4 34 33 H 1.07998 * 119.99373 * 359.97438 * 11 10 7 35 34 H 1.08003 * 120.00117 * 179.97438 * 12 11 10 36 35 H 1.08007 * 119.99802 * 179.97438 * 13 12 11 37 36 H 1.07990 * 120.00390 * 180.02562 * 21 14 13 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 6 3.8006 2.6578 1.1813 6 7 2.8671 3.7612 1.4208 7 16 3.1039 5.2221 0.6779 8 8 2.0269 6.0567 1.0813 9 8 4.4686 5.5605 0.8838 10 6 2.9113 4.9636 -1.0543 11 6 4.0041 4.6191 -1.8274 12 6 3.8528 4.4158 -3.1865 13 6 2.6088 4.5565 -3.7721 14 6 1.5156 4.9000 -2.9987 15 9 -1.5633 5.2521 -4.4473 16 9 0.5480 5.9279 -4.9673 17 9 -0.7749 4.2420 -2.5641 18 9 0.1209 3.7230 -4.5919 19 9 -0.3479 6.4467 -2.9395 20 6 1.6658 5.0989 -1.6392 21 6 4.8426 2.6361 2.2697 22 8 5.9645 2.2224 2.0313 23 8 4.5638 3.0322 3.3885 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 2.4773 1.2355 2.1130 30 1 3.7399 0.5064 1.0920 31 1 4.2866 2.7962 0.2156 32 1 2.1104 3.6360 2.0146 33 1 4.9760 4.5088 -1.3697 34 1 4.7068 4.1470 -3.7907 35 1 2.4907 4.3980 -4.8339 36 1 0.8118 5.3668 -1.0350 RHF calculation, no. of doubly occupied orbitals= 66 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=WATER REAL300007722955.mol2 37 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 22:14:31 Heat of formation + Delta-G solvation = 184.241610 kcal Electronic energy + Delta-G solvation = -34438.992563 eV Core-core repulsion = 28638.546937 eV Total energy + Delta-G solvation = -5800.445627 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 6.06 seconds Orbital eigenvalues (eV) -44.65729 -44.45704 -43.87877 -43.71930 -43.70896 -41.20148 -40.03012 -38.58724 -37.34408 -37.22171 -35.29510 -34.70268 -33.34622 -32.66349 -31.44336 -27.35565 -25.18666 -24.19605 -23.15542 -20.96623 -20.81978 -20.20081 -19.33063 -18.77164 -17.78473 -17.66420 -17.08226 -16.71059 -16.15311 -15.83276 -15.74823 -15.65630 -15.46195 -15.39370 -15.14615 -14.94864 -14.90790 -14.78392 -14.40193 -14.37163 -14.18550 -14.12706 -13.99192 -13.76995 -13.65307 -13.59729 -13.53871 -13.46805 -13.43599 -13.31321 -13.23310 -12.88378 -12.58238 -12.53871 -12.40116 -12.16782 -11.84115 -11.71935 -11.52759 -11.39068 -11.14905 -11.00480 -10.26991 -10.22700 -10.13763 -9.18378 -5.30298 -4.91429 -3.31404 -1.27985 -0.97219 -0.86427 1.40014 1.42750 1.80374 2.36889 2.49214 2.67321 3.02742 3.11051 3.17620 3.32287 3.55904 3.91669 3.94854 4.00189 4.06571 4.09195 4.24100 4.35600 4.41054 4.45744 4.52956 4.65734 4.72551 4.84521 4.86090 5.06917 5.22377 5.29198 5.77608 5.91864 5.95909 8.14524 8.42275 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011447 B = 0.004478 C = 0.003863 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2445.425208 B = 6251.378495 C = 7246.829930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.199 4.199 2 C -0.158 4.158 3 C -0.091 4.091 4 C -0.099 4.099 5 C 0.105 3.895 6 N -1.082 6.082 7 S 2.700 3.300 8 O -0.969 6.969 9 O -0.962 6.962 10 C -0.626 4.626 11 C -0.004 4.004 12 C -0.034 4.034 13 C -0.046 4.046 14 C 0.337 3.663 15 F -0.058 7.058 16 F -0.113 7.113 17 F -0.204 7.204 18 F -0.231 7.231 19 F -0.241 7.241 20 C -0.024 4.024 21 C 0.465 3.535 22 O -0.736 6.736 23 O -0.726 6.726 24 H 0.092 0.908 25 H 0.108 0.892 26 H 0.118 0.882 27 H 0.091 0.909 28 H 0.071 0.929 29 H 0.060 0.940 30 H 0.075 0.925 31 H 0.111 0.889 32 H 0.426 0.574 33 H 0.198 0.802 34 H 0.250 0.750 35 H 0.216 0.784 36 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.088 -0.110 -18.120 18.576 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 -0.236 4.236 2 C -0.175 4.175 3 C -0.128 4.128 4 C -0.138 4.138 5 C -0.004 4.004 6 N -0.845 5.845 7 S 2.788 3.212 8 O -0.959 6.959 9 O -0.952 6.952 10 C -0.711 4.711 11 C -0.023 4.023 12 C -0.051 4.051 13 C -0.063 4.063 14 C 0.331 3.669 15 F -0.058 7.058 16 F -0.112 7.112 17 F -0.202 7.202 18 F -0.230 7.230 19 F -0.239 7.239 20 C -0.042 4.042 21 C 0.302 3.698 22 O -0.654 6.654 23 O -0.643 6.643 24 H 0.110 0.890 25 H 0.126 0.874 26 H 0.136 0.864 27 H 0.110 0.890 28 H 0.089 0.911 29 H 0.079 0.921 30 H 0.093 0.907 31 H 0.128 0.872 32 H 0.263 0.737 33 H 0.215 0.785 34 H 0.266 0.734 35 H 0.232 0.768 36 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -3.431 0.689 -17.512 17.859 hybrid contribution -2.117 -0.130 -0.355 2.150 sum -5.548 0.559 -17.868 18.718 Atomic orbital electron populations 1.23987 0.96020 1.02300 1.01271 1.23025 0.96138 0.98632 0.99755 1.20830 0.97833 0.96169 0.98011 1.21521 0.97935 0.94665 0.99711 1.21858 0.90292 0.88060 1.00209 1.55004 1.39272 1.29881 1.60326 1.01762 0.73309 0.72514 0.73660 1.93587 1.56027 1.64834 1.81485 1.93655 1.35460 1.82056 1.84032 1.31442 0.95451 1.17668 1.26575 1.22206 0.99040 0.85747 0.95286 1.22408 0.93291 0.95903 0.93516 1.22798 0.84657 0.92829 1.06009 1.27221 0.42470 1.11760 0.85426 1.99964 1.71090 1.85203 1.49553 1.99951 1.97829 1.38855 1.74592 1.99914 1.81898 1.84918 1.53491 1.99929 1.98837 1.29233 1.94955 1.99931 1.91106 1.96136 1.36766 1.21190 0.98014 0.93628 0.91410 1.19500 0.86276 0.76723 0.87290 1.90617 1.27936 1.59574 1.87236 1.90597 1.85663 1.59106 1.28954 0.88986 0.87370 0.86436 0.89025 0.91065 0.92090 0.90652 0.87166 0.73748 0.78536 0.73375 0.76776 0.80124 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 120. 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 -0.20 -4.20 14.32 67.78 0.97 -3.23 16 2 C -0.16 -3.44 9.52 25.64 0.24 -3.20 16 3 C -0.09 -2.10 5.54 29.85 0.17 -1.93 16 4 C -0.10 -3.15 4.78 30.60 0.15 -3.00 16 5 C 0.10 4.03 2.63 44.25 0.12 4.15 16 6 N -1.08 -36.70 4.59 -172.51 -0.79 -37.49 16 7 S 2.70 83.78 5.65 -56.49 -0.32 83.46 16 8 O -0.97 -33.30 17.28 -128.00 -2.21 -35.51 16 9 O -0.96 -37.31 17.05 -128.00 -2.18 -39.49 16 10 C -0.63 -12.30 5.82 22.27 0.13 -12.17 16 11 C 0.00 -0.05 8.88 22.27 0.20 0.15 16 12 C -0.03 -0.10 10.05 22.27 0.22 0.12 16 13 C -0.05 -0.38 8.62 22.27 0.19 -0.19 16 14 C 0.34 6.47 4.82 22.27 0.11 6.58 16 15 F -0.06 -2.06 16.67 44.97 0.75 -1.31 16 16 F -0.11 -3.02 15.31 44.97 0.69 -2.33 16 17 F -0.20 -6.83 15.31 44.97 0.69 -6.14 16 18 F -0.23 -6.66 15.32 44.97 0.69 -5.98 16 19 F -0.24 -8.21 15.31 44.97 0.69 -7.52 16 20 C -0.02 -0.49 8.10 22.27 0.18 -0.31 16 21 C 0.46 27.13 7.23 71.24 0.52 27.65 16 22 O -0.74 -48.18 18.00 19.03 0.34 -47.83 16 23 O -0.73 -48.22 17.59 19.05 0.34 -47.88 16 24 H 0.09 1.99 7.84 -2.91 -0.02 1.97 16 25 H 0.11 1.95 8.06 -2.91 -0.02 1.93 16 26 H 0.12 2.34 8.06 -2.91 -0.02 2.31 16 27 H 0.09 1.67 8.14 -2.39 -0.02 1.65 16 28 H 0.07 1.56 7.40 -2.39 -0.02 1.55 16 29 H 0.06 2.08 8.14 -2.39 -0.02 2.06 16 30 H 0.07 2.47 8.14 -2.39 -0.02 2.45 16 31 H 0.11 3.40 7.21 -2.39 -0.02 3.39 16 32 H 0.43 13.42 8.84 -96.74 -0.85 12.56 16 33 H 0.20 2.06 7.62 -2.91 -0.02 2.04 16 34 H 0.25 -2.06 8.06 -2.91 -0.02 -2.08 16 35 H 0.22 0.71 7.40 -2.91 -0.02 0.69 16 36 H 0.18 4.19 6.96 -2.92 -0.02 4.17 16 Total: -1.00 -99.51 350.25 0.76 -98.75 By element: Atomic # 1 Polarization: 35.78 SS G_CDS: -1.11 Total: 34.68 kcal Atomic # 6 Polarization: 11.42 SS G_CDS: 3.19 Total: 14.61 kcal Atomic # 7 Polarization: -36.70 SS G_CDS: -0.79 Total: -37.49 kcal Atomic # 8 Polarization: -167.00 SS G_CDS: -3.72 Total: -170.72 kcal Atomic # 9 Polarization: -26.79 SS G_CDS: 3.50 Total: -23.29 kcal Atomic # 16 Polarization: 83.78 SS G_CDS: -0.32 Total: 83.46 kcal Total: -99.51 0.76 -98.75 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. REAL300007722955.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 282.990 kcal (2) G-P(sol) polarization free energy of solvation -99.507 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 183.483 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.759 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.749 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.242 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.06 seconds