Wall clock time and date at job start Mon Jan 13 2020 20:46:12 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 1.21919 * 1 3 3 O 1.21921 * 120.00141 * 2 1 4 4 C 1.50703 * 120.00190 * 179.72460 * 2 1 3 5 5 C 1.53005 * 109.46980 * 351.15177 * 4 2 1 6 6 N 1.46497 * 115.54797 * 322.96841 * 5 4 2 7 7 S 1.65605 * 120.00143 * 291.72729 * 6 5 4 8 8 O 1.42101 * 106.40064 * 181.31724 * 7 6 5 9 9 O 1.42101 * 106.39882 * 314.23444 * 7 6 5 10 10 C 1.76195 * 107.21828 * 67.77286 * 7 6 5 11 11 C 1.38233 * 119.99890 * 263.94945 * 10 7 6 12 12 C 1.38239 * 119.99853 * 180.02562 * 11 10 7 13 13 C 1.38240 * 119.99656 * 359.97438 * 12 11 10 14 Xx 1.81000 * 119.99556 * 179.97438 * 13 12 11 15 14 F 6.69835 * 117.30056 * 36.07855 * 2 1 3 16 15 F 1.60997 * 90.00207 * 134.99496 * 14 13 12 17 16 F 1.60997 * 90.00144 * 314.99556 * 14 13 12 18 17 F 1.61002 * 89.99971 * 224.99687 * 14 13 12 19 18 F 1.61003 * 90.00379 * 44.99681 * 14 13 12 20 19 C 1.38232 * 120.00175 * 359.95030 * 13 12 11 21 20 C 1.38231 * 119.99948 * 359.86595 * 20 13 12 22 21 C 1.52993 * 117.49973 * 108.67542 * 5 4 2 23 22 C 1.53002 * 117.49764 * 177.30022 * 5 4 2 24 23 H 1.08997 * 109.47035 * 111.14825 * 4 2 1 25 24 H 1.08997 * 109.47217 * 231.15599 * 4 2 1 26 25 H 0.96999 * 120.00537 * 111.72934 * 6 5 4 27 26 H 1.07996 * 120.00480 * 359.97438 * 11 10 7 28 27 H 1.07994 * 120.00000 * 179.97438 * 12 11 10 29 28 H 1.08007 * 119.99529 * 180.02562 * 20 13 12 30 29 H 1.08001 * 119.99765 * 180.02562 * 21 20 13 31 30 H 1.08998 * 117.50076 * 214.98091 * 22 5 4 32 31 H 1.09000 * 117.49961 * 0.02562 * 22 5 4 33 32 H 1.08998 * 117.49975 * 359.97438 * 23 5 4 34 33 H 1.08992 * 117.49717 * 145.02423 * 23 5 4 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9934 -2.4584 0.2337 6 7 -0.1034 -2.1816 1.1647 7 16 0.2121 -1.9700 2.7765 8 8 -1.0432 -1.7527 3.4060 9 8 1.0995 -3.0144 3.1521 10 6 1.1166 -0.4666 2.9379 11 6 2.4971 -0.4943 3.0054 12 6 3.2067 0.6852 3.1326 13 6 2.5358 1.8924 3.1917 14 9 4.2914 4.8107 3.5052 15 9 2.5478 4.1118 2.2209 16 9 4.3821 2.7618 4.4970 17 9 2.4315 3.9362 4.4880 18 9 4.4984 2.9374 2.2299 19 6 1.1555 1.9202 3.1227 20 6 0.4461 0.7411 2.9917 21 6 0.6987 -3.3792 -0.9520 22 6 1.5584 -3.8801 0.2103 23 1 2.4755 -1.4389 -0.9515 24 1 2.7126 -1.2936 0.8066 25 1 -1.0145 -2.1223 0.8370 26 1 3.0211 -1.4375 2.9596 27 1 4.2851 0.6635 3.1857 28 1 0.6314 2.8635 3.1686 29 1 -0.6323 0.7628 2.9374 30 1 -0.3114 -3.7792 -1.0398 31 1 1.2029 -3.1637 -1.8941 32 1 2.6278 -3.9938 0.0325 33 1 1.1138 -4.6095 0.8872 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. 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 REAL300008363340.mol2 34 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 20:46:12 Heat of formation + Delta-G solvation = 240.215160 kcal Electronic energy + Delta-G solvation = -33206.137319 eV Core-core repulsion = 27563.656507 eV Total energy + Delta-G solvation = -5642.480812 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 10.03 seconds Orbital eigenvalues (eV) -42.69911 -42.58567 -42.33557 -42.25854 -41.99347 -39.87548 -38.54217 -37.16255 -36.49226 -35.83708 -32.48330 -31.85831 -31.71637 -31.52284 -28.26074 -23.48583 -23.18000 -22.30941 -20.74829 -19.45051 -18.30639 -17.90340 -17.28924 -16.30953 -15.71001 -15.44016 -15.10242 -14.83509 -14.49636 -14.33281 -14.18145 -13.86513 -13.51099 -13.40040 -13.22287 -13.02854 -12.84103 -12.74792 -12.54403 -12.43464 -12.41952 -12.27092 -12.23325 -12.10401 -12.04150 -11.98695 -11.85365 -11.75465 -11.64818 -11.51864 -11.26169 -11.17600 -10.81517 -10.63937 -10.15721 -10.07628 -9.70488 -9.62808 -9.45345 -9.13492 -7.80328 -7.70649 -7.25296 -3.55142 -3.06374 -2.05052 0.04142 0.53294 0.66846 2.71331 3.05552 3.72441 3.88354 3.98049 4.01814 4.18238 4.60851 4.77695 4.92594 5.01553 5.03461 5.13220 5.22144 5.33234 5.35833 5.40830 5.61820 5.66856 5.83710 5.95995 6.06950 6.20838 6.31592 6.45699 6.59852 6.66919 7.38580 10.30336 10.70951 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.017271 B = 0.004905 C = 0.004532 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1620.801322 B = 5706.611885 C = 6176.407047 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.492 3.508 3 O -0.690 6.690 4 C -0.185 4.185 5 C 0.130 3.870 6 N -1.039 6.039 7 S 2.708 3.292 8 O -0.956 6.956 9 O -0.951 6.951 10 C -0.665 4.665 11 C 0.034 3.966 12 C -0.130 4.130 13 C 0.440 3.560 14 F -0.160 7.160 15 F -0.126 7.126 16 F -0.198 7.198 17 F -0.195 7.195 18 F -0.141 7.141 19 C -0.119 4.119 20 C 0.070 3.930 21 C -0.159 4.159 22 C -0.183 4.183 23 H 0.078 0.922 24 H 0.063 0.937 25 H 0.425 0.575 26 H 0.187 0.813 27 H 0.186 0.814 28 H 0.185 0.815 29 H 0.186 0.814 30 H 0.097 0.903 31 H 0.099 0.901 32 H 0.101 0.899 33 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.002 -9.908 4.099 10.769 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 -0.600 6.600 2 C 0.326 3.674 3 O -0.606 6.606 4 C -0.226 4.226 5 C 0.040 3.960 6 N -0.798 5.798 7 S 2.792 3.208 8 O -0.947 6.947 9 O -0.941 6.941 10 C -0.747 4.747 11 C 0.015 3.985 12 C -0.148 4.148 13 C 0.434 3.566 14 F -0.160 7.160 15 F -0.124 7.124 16 F -0.196 7.196 17 F -0.193 7.193 18 F -0.139 7.139 19 C -0.137 4.137 20 C 0.052 3.948 21 C -0.199 4.199 22 C -0.221 4.221 23 H 0.096 0.904 24 H 0.081 0.919 25 H 0.262 0.738 26 H 0.204 0.796 27 H 0.203 0.797 28 H 0.203 0.797 29 H 0.202 0.798 30 H 0.115 0.885 31 H 0.117 0.883 32 H 0.119 0.881 33 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges -1.290 -10.084 4.863 11.270 hybrid contribution 1.032 1.837 -0.685 2.216 sum -0.257 -8.247 4.179 9.249 Atomic orbital electron populations 1.90597 1.17268 1.90183 1.61937 1.18039 0.86571 0.85681 0.77109 1.90725 1.74002 1.33688 1.62146 1.22970 0.98265 0.99417 1.01930 1.20121 0.90351 0.90164 0.95361 1.54311 1.15543 1.85761 1.24172 1.01715 0.73211 0.73114 0.72733 1.93597 1.40713 1.86169 1.74172 1.93587 1.67125 1.51436 1.81924 1.31745 1.07097 1.22379 1.13477 1.21058 0.91209 0.95418 0.90766 1.21774 1.05432 0.84685 1.02900 1.27105 0.78410 0.48918 1.02163 1.99998 1.99592 1.98944 1.17489 1.99926 1.90601 1.97308 1.24589 1.99919 1.96999 1.90233 1.32421 1.99919 1.90372 1.97044 1.31999 1.99923 1.96317 1.91335 1.26341 1.21836 0.87997 1.02300 1.01591 1.20971 1.00739 0.85636 0.87477 1.23174 1.01175 1.02245 0.93259 1.23546 1.00117 0.96897 1.01585 0.90380 0.91892 0.73783 0.79619 0.79735 0.79745 0.79751 0.88470 0.88299 0.88107 0.88059 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 241. 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 -0.68 -17.73 14.98 -20.22 -0.30 -18.04 16 2 C 0.49 12.23 5.23 36.01 0.19 12.42 16 3 O -0.69 -19.89 18.00 -20.23 -0.36 -20.25 16 4 C -0.18 -3.54 5.23 -27.88 -0.15 -3.69 16 5 C 0.13 2.09 1.95 -131.82 -0.26 1.84 16 6 N -1.04 -16.38 3.92 0.54 0.00 -16.38 16 7 S 2.71 40.88 5.73 -107.50 -0.62 40.26 16 8 O -0.96 -15.64 17.46 -57.17 -1.00 -16.63 16 9 O -0.95 -14.43 16.40 -57.17 -0.94 -15.36 16 10 C -0.67 -10.31 3.57 -39.58 -0.14 -10.45 16 11 C 0.03 0.48 7.15 -39.58 -0.28 0.19 16 12 C -0.13 -1.99 8.62 -39.58 -0.34 -2.33 16 13 C 0.44 7.99 4.82 -39.58 -0.19 7.80 16 14 F -0.16 -3.90 16.66 2.25 0.04 -3.87 16 15 F -0.13 -2.97 15.31 2.25 0.03 -2.93 16 16 F -0.20 -4.12 15.32 2.25 0.03 -4.09 16 17 F -0.20 -4.14 15.32 2.25 0.03 -4.11 16 18 F -0.14 -3.22 15.31 2.25 0.03 -3.18 16 19 C -0.12 -1.99 8.62 -39.59 -0.34 -2.33 16 20 C 0.07 1.11 8.47 -39.59 -0.34 0.77 16 21 C -0.16 -2.14 10.10 -26.73 -0.27 -2.41 16 22 C -0.18 -2.34 9.69 -26.73 -0.26 -2.59 16 23 H 0.08 1.45 7.92 -51.93 -0.41 1.04 16 24 H 0.06 1.08 5.71 -51.93 -0.30 0.78 16 25 H 0.42 6.37 8.77 -34.47 -0.30 6.07 16 26 H 0.19 1.96 7.31 -52.49 -0.38 1.57 16 27 H 0.19 2.41 7.40 -52.49 -0.39 2.02 16 28 H 0.19 2.78 7.40 -52.48 -0.39 2.39 16 29 H 0.19 2.51 7.77 -52.49 -0.41 2.10 16 30 H 0.10 1.16 8.14 -51.93 -0.42 0.74 16 31 H 0.10 1.27 8.06 -51.93 -0.42 0.85 16 32 H 0.10 1.14 8.14 -51.93 -0.42 0.72 16 33 H 0.10 1.23 8.14 -51.93 -0.42 0.80 16 LS Contribution 312.60 15.07 4.71 4.71 Total: -1.00 -36.60 312.60 -4.97 -41.57 By element: Atomic # 1 Polarization: 23.34 SS G_CDS: -4.27 Total: 19.08 kcal Atomic # 6 Polarization: 1.60 SS G_CDS: -2.38 Total: -0.78 kcal Atomic # 7 Polarization: -16.38 SS G_CDS: 0.00 Total: -16.38 kcal Atomic # 8 Polarization: -67.69 SS G_CDS: -2.60 Total: -70.29 kcal Atomic # 9 Polarization: -18.35 SS G_CDS: 0.18 Total: -18.18 kcal Atomic # 16 Polarization: 40.88 SS G_CDS: -0.62 Total: 40.26 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -36.60 -4.97 -41.57 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. REAL300008363340.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 281.788 kcal (2) G-P(sol) polarization free energy of solvation -36.601 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.187 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.971 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.573 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.215 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.03 seconds