Wall clock time and date at job start Mon Jan 13 2020 22:23:44 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 1.21922 * 1 3 3 O 1.21926 * 119.99696 * 2 1 4 4 C 1.50694 * 120.00377 * 179.72127 * 2 1 3 5 5 C 1.53008 * 109.47044 * 357.41915 * 4 2 1 6 6 C 1.54321 * 109.88270 * 67.71586 * 5 4 2 7 7 C 1.55153 * 102.93903 * 141.60948 * 6 5 4 8 8 C 1.54903 * 101.58635 * 324.50125 * 7 6 5 9 9 N 1.47024 * 109.88185 * 185.52998 * 5 4 2 10 10 S 1.65600 * 125.64983 * 61.61943 * 9 5 4 11 11 O 1.42103 * 106.40101 * 17.77027 * 10 9 5 12 12 O 1.42104 * 106.39848 * 150.68672 * 10 9 5 13 13 C 1.76201 * 107.21791 * 264.22669 * 10 9 5 14 14 C 1.38210 * 119.99990 * 275.30711 * 13 10 9 15 15 C 1.38260 * 119.99885 * 180.02562 * 14 13 10 16 16 C 1.38212 * 120.00042 * 359.97236 * 15 14 13 17 17 C 1.38262 * 119.99975 * 359.97438 * 16 15 14 18 Xx 1.80996 * 119.99833 * 179.97438 * 17 16 15 19 18 F 6.69010 * 162.78020 * 68.39122 * 2 1 3 20 19 F 1.61006 * 89.99942 * 317.82108 * 18 17 16 21 20 F 1.60997 * 90.00095 * 137.82500 * 18 17 16 22 21 F 1.60992 * 90.00351 * 47.82462 * 18 17 16 23 22 F 1.61008 * 89.99865 * 227.82526 * 18 17 16 24 23 C 1.38215 * 119.99657 * 359.80873 * 17 16 15 25 24 H 1.08995 * 109.47532 * 117.41625 * 4 2 1 26 25 H 1.09003 * 109.47332 * 237.42200 * 4 2 1 27 26 H 1.09007 * 109.86992 * 306.54423 * 5 4 2 28 27 H 1.08990 * 110.72419 * 259.97697 * 6 5 4 29 28 H 1.09002 * 110.71633 * 23.25135 * 6 5 4 30 29 H 1.09003 * 111.00174 * 82.57838 * 7 6 5 31 30 H 1.09000 * 111.00317 * 206.42418 * 7 6 5 32 31 H 1.08998 * 110.36990 * 155.84739 * 8 7 6 33 32 H 1.09001 * 110.36807 * 278.16761 * 8 7 6 34 33 H 1.08001 * 120.00112 * 359.97438 * 14 13 10 35 34 H 1.07997 * 119.99458 * 179.97438 * 15 14 13 36 35 H 1.07989 * 120.00196 * 179.97438 * 16 15 14 37 36 H 1.08006 * 119.99519 * 180.02562 * 24 17 16 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 0.0063 5 6 0.9798 -2.4670 0.0770 6 6 0.1687 -2.5446 -1.2336 7 6 0.0399 -4.0722 -1.4724 8 6 1.4057 -4.5848 -0.9516 9 7 1.7062 -3.7376 0.2168 10 16 2.6979 -4.1486 1.4777 11 8 2.3818 -3.2621 2.5423 12 8 2.6293 -5.5629 1.5975 13 6 4.3478 -3.7703 0.9883 14 6 5.0755 -4.6828 0.2481 15 6 6.3703 -4.3861 -0.1354 16 6 6.9367 -3.1768 0.2208 17 6 6.2083 -2.2634 0.9604 18 9 7.6094 0.7294 1.8413 19 9 8.3297 -1.4309 1.7818 20 9 5.5708 0.0709 1.0734 21 9 7.4539 -0.4691 -0.0870 22 9 6.4466 -0.8909 2.9422 23 6 4.9124 -2.5582 1.3399 24 1 2.5642 -1.3875 -0.9054 25 1 2.6337 -1.3387 0.8725 26 1 0.3077 -2.3290 0.9240 27 1 -0.8136 -2.0898 -1.1067 28 1 0.7115 -2.0708 -2.0516 29 1 -0.7819 -4.4905 -0.8912 30 1 -0.0817 -4.2929 -2.5329 31 1 1.3295 -5.6302 -0.6526 32 1 2.1731 -4.4630 -1.7160 33 1 4.6331 -5.6280 -0.0300 34 1 6.9391 -5.0994 -0.7134 35 1 7.9481 -2.9452 -0.0784 36 1 4.3432 -1.8446 1.9172 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. 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 REAL300007727368.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 22:23:44 Heat of formation + Delta-G solvation = 210.562268 kcal Electronic energy + Delta-G solvation = -35046.455151 eV Core-core repulsion = 29247.150874 eV Total energy + Delta-G solvation = -5799.304277 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.58 seconds Orbital eigenvalues (eV) -43.05829 -42.80407 -42.65265 -42.52379 -42.34361 -40.45221 -38.81422 -37.59982 -36.69618 -36.15831 -32.63934 -32.28453 -31.97119 -30.94739 -30.61735 -25.72074 -24.43170 -23.52918 -22.04027 -20.99936 -19.22910 -18.48086 -17.89368 -17.50247 -16.84287 -16.82704 -15.97380 -15.28579 -15.11189 -14.65475 -14.23214 -14.11125 -13.96467 -13.69666 -13.66222 -13.42267 -13.36163 -13.29085 -13.13615 -12.98880 -12.90715 -12.79016 -12.71818 -12.49730 -12.44237 -12.38835 -12.32584 -12.30729 -12.27254 -12.10453 -12.07746 -11.72910 -11.61265 -11.16326 -11.07465 -10.92005 -10.74847 -10.52013 -10.40220 -10.22159 -10.10093 -9.86278 -9.03075 -7.62721 -7.51451 -7.11932 -3.84024 -3.33110 -2.50613 -0.53489 -0.14645 -0.00808 2.08603 2.66776 3.24472 3.35707 3.42010 3.83151 3.87150 3.94502 4.25416 4.58454 4.60006 4.75074 4.92285 4.99027 5.04582 5.08381 5.28250 5.35076 5.38217 5.53717 5.76261 5.87687 6.03689 6.04985 6.11856 6.24901 6.48026 6.61462 6.78221 6.86739 6.95791 10.54215 10.90606 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010735 B = 0.005257 C = 0.004127 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2607.690520 B = 5324.508668 C = 6782.789364 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.499 3.501 3 O -0.694 6.694 4 C -0.207 4.207 5 C 0.169 3.831 6 C -0.103 4.103 7 C -0.132 4.132 8 C 0.112 3.888 9 N -1.000 6.000 10 S 2.703 3.297 11 O -0.925 6.925 12 O -0.939 6.939 13 C -0.632 4.632 14 C -0.007 4.007 15 C -0.085 4.085 16 C -0.057 4.057 17 C 0.346 3.654 18 F -0.127 7.127 19 F -0.199 7.199 20 F -0.099 7.099 21 F -0.182 7.182 22 F -0.164 7.164 23 C -0.009 4.009 24 H 0.065 0.935 25 H 0.052 0.948 26 H 0.091 0.909 27 H 0.095 0.905 28 H 0.071 0.929 29 H 0.076 0.924 30 H 0.080 0.920 31 H 0.082 0.918 32 H 0.066 0.934 33 H 0.178 0.822 34 H 0.184 0.816 35 H 0.188 0.812 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.362 -21.534 -4.854 23.605 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 -0.607 6.607 2 C 0.334 3.666 3 O -0.610 6.610 4 C -0.248 4.248 5 C 0.065 3.935 6 C -0.142 4.142 7 C -0.171 4.171 8 C -0.013 4.013 9 N -0.842 5.842 10 S 2.788 3.212 11 O -0.915 6.915 12 O -0.929 6.929 13 C -0.711 4.711 14 C -0.026 4.026 15 C -0.103 4.103 16 C -0.074 4.074 17 C 0.338 3.662 18 F -0.127 7.127 19 F -0.196 7.196 20 F -0.097 7.097 21 F -0.180 7.180 22 F -0.162 7.162 23 C -0.028 4.028 24 H 0.084 0.916 25 H 0.070 0.930 26 H 0.109 0.891 27 H 0.113 0.887 28 H 0.089 0.911 29 H 0.094 0.906 30 H 0.099 0.901 31 H 0.100 0.900 32 H 0.084 0.916 33 H 0.196 0.804 34 H 0.202 0.798 35 H 0.205 0.795 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 8.031 -21.551 -3.998 23.343 hybrid contribution 1.691 1.360 -0.075 2.171 sum 9.722 -20.191 -4.073 22.777 Atomic orbital electron populations 1.90613 1.17481 1.90312 1.62265 1.17911 0.86377 0.85668 0.76682 1.90686 1.74079 1.33954 1.62250 1.23295 0.99979 1.00983 1.00545 1.21370 0.92722 0.78987 1.00395 1.22530 1.02004 0.93798 0.95842 1.22825 0.95877 0.97190 1.01171 1.22147 0.98197 0.94137 0.86827 1.58816 1.58720 1.28032 1.38585 1.02137 0.72192 0.73828 0.73076 1.93678 1.81635 1.66037 1.50154 1.93614 1.85745 1.28315 1.85239 1.32280 1.27638 0.97711 1.13457 1.21551 0.93488 0.98484 0.89076 1.21604 0.95286 0.92783 1.00614 1.22088 1.04034 0.88565 0.92752 1.26650 0.86280 0.51391 1.01855 1.99996 1.25389 1.99703 1.87643 1.99919 1.40221 1.86095 1.93402 1.99931 1.15781 1.96270 1.97730 1.99921 1.62717 1.96321 1.59028 1.99922 1.53357 1.97150 1.65789 1.21422 0.90657 0.95180 0.95529 0.91639 0.92964 0.89111 0.88689 0.91076 0.90566 0.90144 0.89958 0.91578 0.80447 0.79845 0.79530 0.78891 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 523. 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 -0.69 -22.73 15.67 -20.23 -0.32 -23.05 16 2 C 0.50 15.75 7.86 36.00 0.28 16.03 16 3 O -0.69 -25.06 18.00 -20.23 -0.36 -25.42 16 4 C -0.21 -4.79 5.31 -27.88 -0.15 -4.93 16 5 C 0.17 3.17 2.46 -66.95 -0.16 3.00 16 6 C -0.10 -1.69 5.46 -24.90 -0.14 -1.82 16 7 C -0.13 -1.44 7.08 -24.59 -0.17 -1.61 16 8 C 0.11 1.11 7.14 -2.53 -0.02 1.09 16 9 N -1.00 -13.79 3.40 -104.42 -0.35 -14.15 16 10 S 2.70 36.10 5.43 -107.50 -0.58 35.51 16 11 O -0.92 -16.26 16.07 -57.17 -0.92 -17.18 16 12 O -0.94 -12.00 16.85 -57.17 -0.96 -12.96 16 13 C -0.63 -6.75 5.97 -39.59 -0.24 -6.98 16 14 C -0.01 -0.04 9.52 -39.58 -0.38 -0.42 16 15 C -0.08 -0.35 10.05 -39.58 -0.40 -0.75 16 16 C -0.06 -0.45 8.63 -39.58 -0.34 -0.79 16 17 C 0.35 4.63 4.82 -39.58 -0.19 4.44 16 18 F -0.13 -2.93 16.66 2.25 0.04 -2.89 16 19 F -0.20 -3.56 15.18 2.25 0.03 -3.53 16 20 F -0.10 -2.25 15.16 2.25 0.03 -2.22 16 21 F -0.18 -3.47 15.45 2.25 0.03 -3.44 16 22 F -0.16 -3.33 15.46 2.25 0.03 -3.29 16 23 C -0.01 -0.13 7.35 -39.58 -0.29 -0.42 16 24 H 0.07 1.38 8.01 -51.93 -0.42 0.96 16 25 H 0.05 1.16 5.38 -51.93 -0.28 0.88 16 26 H 0.09 1.90 7.95 -51.92 -0.41 1.49 16 27 H 0.09 1.75 7.67 -51.93 -0.40 1.35 16 28 H 0.07 1.20 7.76 -51.93 -0.40 0.80 16 29 H 0.08 0.79 8.14 -51.93 -0.42 0.36 16 30 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 31 H 0.08 0.64 7.81 -51.93 -0.41 0.24 16 32 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.18 0.47 7.74 -52.49 -0.41 0.06 16 34 H 0.18 -0.11 8.06 -52.49 -0.42 -0.53 16 35 H 0.19 1.17 7.40 -52.49 -0.39 0.78 16 36 H 0.19 3.10 5.91 -52.48 -0.31 2.79 16 LS Contribution 333.09 15.07 5.02 5.02 Total: -1.00 -45.63 333.09 -5.61 -51.24 By element: Atomic # 1 Polarization: 14.63 SS G_CDS: -5.11 Total: 9.52 kcal Atomic # 6 Polarization: 9.02 SS G_CDS: -2.19 Total: 6.83 kcal Atomic # 7 Polarization: -13.79 SS G_CDS: -0.35 Total: -14.15 kcal Atomic # 8 Polarization: -76.05 SS G_CDS: -2.56 Total: -78.61 kcal Atomic # 9 Polarization: -15.54 SS G_CDS: 0.18 Total: -15.37 kcal Atomic # 16 Polarization: 36.10 SS G_CDS: -0.58 Total: 35.51 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -45.63 -5.61 -51.24 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. REAL300007727368.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 261.801 kcal (2) G-P(sol) polarization free energy of solvation -45.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.173 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.239 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.562 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.58 seconds