Wall clock time and date at job start Mon Jan 13 2020 20:39:13 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 1.53006 * 1 3 3 O 1.42906 * 109.46748 * 2 1 4 4 C 1.42898 * 113.99821 * 179.97438 * 3 2 1 5 5 C 1.52999 * 109.47177 * 180.02562 * 4 3 2 6 6 N 1.46503 * 109.46829 * 294.99837 * 5 4 3 7 7 S 1.65601 * 120.00089 * 214.99804 * 6 5 4 8 8 O 1.42095 * 106.40276 * 178.54528 * 7 6 5 9 9 O 1.42102 * 106.40086 * 311.46466 * 7 6 5 10 10 C 1.76195 * 107.21557 * 65.00258 * 7 6 5 11 11 C 1.38212 * 120.00370 * 270.27336 * 10 7 6 12 12 C 1.38257 * 120.00150 * 180.02562 * 11 10 7 13 13 C 1.38208 * 120.00073 * 359.97438 * 12 11 10 14 14 C 1.38256 * 120.00019 * 359.97438 * 13 12 11 15 Xx 1.81006 * 119.99801 * 179.97438 * 14 13 12 16 15 F 9.45961 * 128.98051 * 281.87254 * 2 1 3 17 16 F 1.60999 * 90.00190 * 314.99968 * 15 14 13 18 17 F 1.61000 * 89.99487 * 134.99823 * 15 14 13 19 18 F 1.61003 * 89.99870 * 45.00251 * 15 14 13 20 19 F 1.60995 * 89.99919 * 224.99743 * 15 14 13 21 20 C 1.38208 * 120.00014 * 359.81441 * 14 13 12 22 21 C 1.50701 * 109.47086 * 55.00029 * 5 4 3 23 22 O 1.21923 * 119.99620 * 70.00161 * 22 5 4 24 23 O 1.21919 * 119.99599 * 250.00107 * 22 5 4 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 299.99993 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99822 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00178 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00290 * 2 1 3 30 29 H 1.09002 * 109.47367 * 300.00715 * 4 3 2 31 30 H 1.09000 * 109.46841 * 59.99911 * 4 3 2 32 31 H 1.08999 * 109.47008 * 175.00101 * 5 4 3 33 32 H 0.96997 * 120.00063 * 35.00494 * 6 5 4 34 33 H 1.08002 * 119.99866 * 359.97438 * 11 10 7 35 34 H 1.08004 * 119.99766 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00239 * 179.97438 * 13 12 11 37 36 H 1.07998 * 120.00233 * 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 1.5301 0.0000 0.0000 3 8 2.0063 1.3474 0.0000 4 6 3.4308 1.4602 0.0006 5 6 3.8253 2.9385 0.0012 6 7 3.3877 3.5611 -1.2507 7 16 4.3061 4.7484 -1.9503 8 8 3.6396 5.1167 -3.1499 9 8 4.6182 5.6745 -0.9187 10 6 5.8311 4.0107 -2.4346 11 6 6.8961 3.9834 -1.5541 12 6 8.0929 3.4050 -1.9344 13 6 8.2242 2.8536 -3.1949 14 6 7.1585 2.8799 -4.0754 15 9 7.4807 1.5129 -7.1962 16 9 8.7630 2.8751 -5.8903 17 9 5.8985 1.4415 -5.5624 18 9 8.0499 0.8674 -5.0872 19 9 6.6115 3.4491 -6.3655 20 6 5.9608 3.4542 -3.6937 21 6 3.1670 3.6336 1.1650 22 8 3.5313 3.3939 2.3036 23 8 2.2702 4.4357 0.9679 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5139 -0.8900 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 3.8333 0.9767 0.8907 30 1 3.8340 0.9766 -0.8892 31 1 4.9081 3.0256 0.0912 32 1 2.5600 3.2781 -1.6697 33 1 6.7937 4.4147 -0.5692 34 1 8.9252 3.3841 -1.2464 35 1 9.1592 2.4021 -3.4921 36 1 5.1282 3.4744 -4.3812 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 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 REAL300008312807.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 20:39:13 Heat of formation + Delta-G solvation = 164.056452 kcal Electronic energy + Delta-G solvation = -34839.834513 eV Core-core repulsion = 28848.057540 eV Total energy + Delta-G solvation = -5991.776972 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 21.58 seconds Orbital eigenvalues (eV) -43.14556 -43.01080 -42.91585 -42.82873 -42.57776 -40.49444 -38.36375 -37.23333 -36.75015 -35.80753 -34.28763 -32.63631 -32.25882 -31.97421 -31.04607 -28.08013 -24.42174 -23.54718 -22.93675 -22.53532 -19.64795 -18.72174 -18.15531 -17.56994 -16.83255 -16.72367 -16.35043 -15.80147 -15.44297 -15.25451 -14.66036 -14.57924 -14.35954 -14.20908 -13.92380 -13.66953 -13.53546 -13.38178 -13.25749 -13.16189 -13.09053 -13.04614 -12.91024 -12.76260 -12.63433 -12.59489 -12.48479 -12.43955 -12.35081 -12.25553 -12.02335 -11.96736 -11.83145 -11.51043 -11.15237 -11.11386 -10.99755 -10.76251 -10.66694 -10.66406 -10.43263 -10.12912 -9.85622 -9.24811 -7.68132 -7.53740 -7.03537 -4.07470 -3.58214 -2.66076 -0.53464 -0.19568 0.26068 2.08627 3.03109 3.18382 3.40025 3.68262 3.83283 3.89220 3.97176 4.03403 4.55327 4.60328 4.78258 4.89398 4.97426 5.05245 5.23196 5.30088 5.33418 5.48726 5.52714 5.61422 5.73745 5.86642 6.10847 6.15169 6.30919 6.39499 6.43920 7.36170 7.59112 10.49436 10.86150 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011643 B = 0.003753 C = 0.003344 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2404.211431 B = 7459.379989 C = 8370.474323 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.056 3.944 3 O -0.369 6.369 4 C 0.076 3.924 5 C 0.078 3.922 6 N -1.067 6.067 7 S 2.686 3.314 8 O -0.947 6.947 9 O -0.914 6.914 10 C -0.628 4.628 11 C -0.007 4.007 12 C -0.078 4.078 13 C -0.065 4.065 14 C 0.352 3.648 15 F -0.134 7.134 16 F -0.179 7.179 17 F -0.160 7.160 18 F -0.175 7.175 19 F -0.158 7.158 20 C -0.014 4.014 21 C 0.501 3.499 22 O -0.696 6.696 23 O -0.666 6.666 24 H 0.065 0.935 25 H 0.065 0.935 26 H 0.062 0.938 27 H 0.045 0.955 28 H 0.041 0.959 29 H 0.065 0.935 30 H 0.043 0.957 31 H 0.087 0.913 32 H 0.425 0.575 33 H 0.187 0.813 34 H 0.189 0.811 35 H 0.190 0.810 36 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.251 -5.490 -6.369 13.259 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 -0.207 4.207 2 C -0.021 4.021 3 O -0.288 6.288 4 C -0.003 4.003 5 C -0.032 4.032 6 N -0.831 5.831 7 S 2.765 3.235 8 O -0.937 6.937 9 O -0.903 6.903 10 C -0.706 4.706 11 C -0.026 4.026 12 C -0.096 4.096 13 C -0.082 4.082 14 C 0.345 3.655 15 F -0.134 7.134 16 F -0.177 7.177 17 F -0.159 7.159 18 F -0.174 7.174 19 F -0.156 7.156 20 C -0.032 4.032 21 C 0.333 3.667 22 O -0.612 6.612 23 O -0.578 6.578 24 H 0.083 0.917 25 H 0.084 0.916 26 H 0.081 0.919 27 H 0.063 0.937 28 H 0.059 0.941 29 H 0.083 0.917 30 H 0.061 0.939 31 H 0.104 0.896 32 H 0.262 0.738 33 H 0.204 0.796 34 H 0.206 0.794 35 H 0.207 0.793 36 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges 9.937 -4.219 -6.061 12.380 hybrid contribution 0.812 -1.868 -1.994 2.850 sum 10.749 -6.087 -8.054 14.747 Atomic orbital electron populations 1.21711 0.94002 1.01522 1.03465 1.22415 0.95662 0.84630 0.99392 1.88065 1.20435 1.25091 1.95168 1.22488 0.82360 0.95639 0.99806 1.22603 0.98989 0.93618 0.87972 1.54871 1.34909 1.59949 1.33419 1.02871 0.72805 0.73959 0.73815 1.93611 1.71894 1.80902 1.47284 1.93700 1.83850 1.56975 1.55784 1.32686 1.25813 1.15226 0.96835 1.21843 0.90361 0.89941 1.00419 1.21735 0.99966 0.96792 0.91140 1.22206 1.00153 0.97012 0.88868 1.26887 0.96019 0.97757 0.44834 2.00000 1.91292 1.38236 1.83854 1.99921 1.74695 1.45358 1.97728 1.99921 1.71584 1.63959 1.80406 1.99919 1.99090 1.48109 1.70246 1.99923 1.99567 1.22874 1.93262 1.21512 0.97282 0.90068 0.94383 1.18024 0.82323 0.81061 0.85304 1.90672 1.72618 1.73230 1.24689 1.90644 1.36855 1.42009 1.88337 0.91657 0.91579 0.91928 0.93690 0.94059 0.91722 0.93938 0.89564 0.73789 0.79616 0.79443 0.79278 0.78661 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 450. 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 -1.96 10.28 37.16 0.38 -1.58 16 2 C 0.06 0.82 6.66 37.16 0.25 1.06 16 3 O -0.37 -7.13 9.53 -35.23 -0.34 -7.46 16 4 C 0.08 1.32 5.72 37.16 0.21 1.53 16 5 C 0.08 1.56 3.05 -69.08 -0.21 1.35 16 6 N -1.07 -18.89 4.97 -5.88 -0.03 -18.92 16 7 S 2.69 42.16 5.65 -107.50 -0.61 41.55 16 8 O -0.95 -16.04 17.28 -57.17 -0.99 -17.03 16 9 O -0.91 -17.61 17.05 -57.17 -0.97 -18.58 16 10 C -0.63 -6.70 5.82 -39.58 -0.23 -6.93 16 11 C -0.01 -0.06 8.88 -39.58 -0.35 -0.41 16 12 C -0.08 -0.35 10.05 -39.59 -0.40 -0.75 16 13 C -0.06 -0.43 8.62 -39.59 -0.34 -0.77 16 14 C 0.35 3.80 4.82 -39.59 -0.19 3.61 16 15 F -0.13 -2.60 16.68 2.25 0.04 -2.56 16 16 F -0.18 -2.79 15.32 2.25 0.03 -2.75 16 17 F -0.16 -2.68 15.30 2.25 0.03 -2.65 16 18 F -0.18 -2.73 15.31 2.25 0.03 -2.70 16 19 F -0.16 -2.68 15.32 2.25 0.03 -2.64 16 20 C -0.01 -0.15 8.10 -39.58 -0.32 -0.47 16 21 C 0.50 14.63 6.88 36.01 0.25 14.87 16 22 O -0.70 -22.60 18.00 -20.23 -0.36 -22.96 16 23 O -0.67 -21.86 17.36 -20.22 -0.35 -22.21 16 24 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 25 H 0.07 0.96 8.14 -51.93 -0.42 0.53 16 26 H 0.06 0.81 8.14 -51.93 -0.42 0.39 16 27 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 28 H 0.04 0.51 8.14 -51.93 -0.42 0.08 16 29 H 0.06 1.12 8.14 -51.93 -0.42 0.70 16 30 H 0.04 0.57 8.14 -51.93 -0.42 0.15 16 31 H 0.09 1.40 7.21 -51.93 -0.37 1.02 16 32 H 0.43 7.17 8.58 -34.47 -0.30 6.88 16 33 H 0.19 1.28 7.62 -52.49 -0.40 0.88 16 34 H 0.19 0.05 8.06 -52.48 -0.42 -0.37 16 35 H 0.19 0.91 7.40 -52.49 -0.39 0.52 16 36 H 0.20 2.13 6.96 -52.49 -0.37 1.76 16 LS Contribution 349.48 15.07 5.27 5.27 Total: -1.00 -44.79 349.48 -4.37 -49.15 By element: Atomic # 1 Polarization: 18.18 SS G_CDS: -5.21 Total: 12.98 kcal Atomic # 6 Polarization: 12.47 SS G_CDS: -0.95 Total: 11.51 kcal Atomic # 7 Polarization: -18.89 SS G_CDS: -0.03 Total: -18.92 kcal Atomic # 8 Polarization: -85.23 SS G_CDS: -3.01 Total: -88.24 kcal Atomic # 9 Polarization: -13.48 SS G_CDS: 0.18 Total: -13.30 kcal Atomic # 16 Polarization: 42.16 SS G_CDS: -0.61 Total: 41.55 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -44.79 -4.37 -49.15 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. REAL300008312807.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 213.210 kcal (2) G-P(sol) polarization free energy of solvation -44.786 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.424 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.368 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.154 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.056 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.58 seconds