Wall clock time and date at job start Thu Jan 16 2020 22:29:12 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 O 1.42906 * 109.46748 * 119.99818 * 2 1 3 5 5 N 1.41596 * 114.00135 * 299.99774 * 4 2 1 6 6 S 1.65598 * 119.99919 * 179.97438 * 5 4 2 7 7 O 1.42101 * 106.40288 * 178.54407 * 6 5 4 8 8 O 1.42108 * 106.40324 * 311.46362 * 6 5 4 9 9 C 1.76200 * 107.21687 * 65.00247 * 6 5 4 10 10 C 1.38217 * 120.00222 * 270.27472 * 9 6 5 11 11 C 1.38252 * 120.00133 * 180.02562 * 10 9 6 12 12 C 1.38214 * 120.00168 * 359.97100 * 11 10 9 13 13 C 1.38258 * 119.99910 * 359.97438 * 12 11 10 14 Xx 1.81000 * 120.00277 * 179.97438 * 13 12 11 15 14 F 8.91067 * 128.71135 * 60.06564 * 2 1 3 16 15 F 1.61009 * 89.99636 * 314.99551 * 14 13 12 17 16 F 1.60995 * 90.00487 * 134.99566 * 14 13 12 18 17 F 1.61001 * 90.00021 * 44.99492 * 14 13 12 19 18 F 1.60995 * 90.00123 * 224.99723 * 14 13 12 20 19 C 1.38221 * 120.00109 * 359.80709 * 13 12 11 21 20 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 22 21 O 1.21925 * 119.99323 * 60.00315 * 21 2 1 23 22 O 1.21918 * 120.00126 * 240.00245 * 21 2 1 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 28 27 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 30 29 H 0.96999 * 119.99811 * 0.02562 * 5 4 2 31 30 H 1.08002 * 119.99492 * 359.97438 * 10 9 6 32 31 H 1.07999 * 120.00156 * 179.97438 * 11 10 9 33 32 H 1.07999 * 120.00091 * 179.97438 * 12 11 10 34 33 H 1.07993 * 119.99895 * 180.02562 * 20 13 12 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 6 2.0401 1.4425 0.0000 4 8 2.0063 -0.6736 1.1669 5 7 1.5885 -0.0827 2.3839 6 16 2.0553 -0.7441 3.8286 7 8 1.5106 0.0866 4.8448 8 8 1.7885 -2.1369 3.7372 9 6 3.8062 -0.5789 3.9362 10 6 4.6261 -1.5763 3.4429 11 6 6.0000 -1.4470 3.5279 12 6 6.5536 -0.3200 4.1056 13 6 5.7335 0.6782 4.5981 14 9 7.1028 3.4696 6.0255 15 9 7.4861 1.2266 6.1779 16 9 5.4309 3.0809 4.5326 17 9 7.5169 2.2542 4.1462 18 9 5.4001 2.0534 6.5642 19 6 4.3601 0.5510 4.5091 20 6 2.0324 -0.7105 -1.2304 21 8 1.7378 -0.2938 -2.3377 22 8 2.7333 -1.7017 -1.1185 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6767 1.9563 0.8900 27 1 3.1301 1.4425 0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.0283 0.7090 2.3714 30 1 4.1935 -2.4571 2.9918 31 1 6.6406 -2.2265 3.1428 32 1 7.6268 -0.2192 4.1724 33 1 3.7195 1.3309 4.8933 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300017942027.mol2 34 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 22:29:12 Heat of formation + Delta-G solvation = 212.409783 kcal Electronic energy + Delta-G solvation = -32751.052268 eV Core-core repulsion = 26916.909672 eV Total energy + Delta-G solvation = -5834.142596 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 19.02 seconds Orbital eigenvalues (eV) -43.12678 -43.00363 -42.88571 -42.81010 -42.56159 -40.45815 -38.63316 -37.64279 -36.50658 -36.25614 -32.78812 -32.64733 -32.22907 -31.94030 -30.06380 -26.87120 -24.44450 -23.51628 -22.38713 -20.02698 -18.94557 -18.58738 -17.60219 -16.99570 -16.89818 -16.51972 -15.39494 -15.16427 -14.95842 -14.60147 -14.52664 -14.15389 -13.90928 -13.69666 -13.51993 -13.41705 -13.24776 -13.15574 -13.11141 -13.03402 -12.92552 -12.89616 -12.65086 -12.62315 -12.58750 -12.48639 -12.42968 -12.32875 -12.31255 -11.86207 -11.81020 -11.70965 -11.51626 -11.21519 -11.14470 -10.75515 -10.64691 -10.58112 -10.39046 -10.10291 -8.97913 -8.00292 -7.87370 -7.43439 -4.05600 -3.56094 -2.63921 -0.55674 -0.15854 -0.09878 1.99962 2.27533 3.17314 3.26509 3.41723 3.75962 3.88603 3.98638 4.10040 4.57586 4.62441 4.77324 4.96999 5.02555 5.07117 5.30728 5.36944 5.60260 5.65328 5.87944 5.93697 6.20955 6.28929 6.49072 6.58705 6.74815 7.49288 10.11924 10.54072 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.013636 B = 0.003988 C = 0.003753 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2052.864424 B = 7019.796933 C = 7459.399304 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.015 3.985 3 C -0.153 4.153 4 O -0.091 6.091 5 N -0.993 5.993 6 S 2.720 3.280 7 O -0.932 6.932 8 O -0.915 6.915 9 C -0.627 4.627 10 C 0.011 3.989 11 C -0.077 4.077 12 C -0.061 4.061 13 C 0.350 3.650 14 F -0.134 7.134 15 F -0.180 7.180 16 F -0.160 7.160 17 F -0.167 7.167 18 F -0.166 7.166 19 C -0.016 4.016 20 C 0.523 3.477 21 O -0.670 6.670 22 O -0.669 6.669 23 H 0.074 0.926 24 H 0.062 0.938 25 H 0.046 0.954 26 H 0.046 0.954 27 H 0.059 0.941 28 H 0.076 0.924 29 H 0.417 0.583 30 H 0.189 0.811 31 H 0.190 0.810 32 H 0.191 0.809 33 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.760 -0.933 13.129 13.689 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 -0.210 4.210 2 C -0.029 4.029 3 C -0.211 4.211 4 O -0.098 6.098 5 N -0.797 5.797 6 S 2.800 3.200 7 O -0.922 6.922 8 O -0.905 6.905 9 C -0.707 4.707 10 C -0.007 4.007 11 C -0.095 4.095 12 C -0.078 4.078 13 C 0.344 3.656 14 F -0.134 7.134 15 F -0.178 7.178 16 F -0.158 7.158 17 F -0.165 7.165 18 F -0.164 7.164 19 C -0.034 4.034 20 C 0.354 3.646 21 O -0.585 6.585 22 O -0.583 6.583 23 H 0.093 0.907 24 H 0.081 0.919 25 H 0.065 0.935 26 H 0.065 0.935 27 H 0.078 0.922 28 H 0.095 0.905 29 H 0.255 0.745 30 H 0.206 0.794 31 H 0.207 0.793 32 H 0.208 0.792 33 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges 3.643 -1.868 13.338 13.953 hybrid contribution 0.898 2.342 0.526 2.563 sum 4.541 0.474 13.865 14.597 Atomic orbital electron populations 1.22067 0.94610 1.02708 1.01617 1.24083 0.95591 0.95563 0.87647 1.22082 1.01777 0.95413 1.01810 1.90635 1.71273 1.44821 1.03031 1.57876 1.64713 1.44058 1.13102 1.01865 0.72459 0.74382 0.71322 1.93700 1.76182 1.69597 1.52769 1.93669 1.81308 1.30119 1.85427 1.32120 1.29321 0.98119 1.11189 1.21797 0.93468 0.97501 0.87971 1.21756 0.95462 0.94503 0.97817 1.22243 1.05274 0.87363 0.92943 1.26775 0.84825 0.56782 0.97262 1.99999 1.99889 1.89984 1.23499 1.99921 1.95403 1.63885 1.58573 1.99921 1.90169 1.88278 1.37451 1.99921 1.95361 1.97911 1.23312 1.99922 1.90294 1.81338 1.44859 1.21439 0.91069 0.97402 0.93499 1.17557 0.79941 0.82906 0.84229 1.90733 1.68347 1.73677 1.25751 1.90684 1.46485 1.31819 1.89271 0.90669 0.91869 0.93524 0.93508 0.92232 0.90549 0.74480 0.79404 0.79309 0.79227 0.78766 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 418. 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 -2.82 8.43 37.16 0.31 -2.51 16 2 C 0.01 0.32 1.04 -91.77 -0.10 0.22 16 3 C -0.15 -2.79 8.42 37.16 0.31 -2.47 16 4 O -0.09 -1.76 10.55 -32.17 -0.34 -2.10 16 5 N -0.99 -13.74 6.11 60.35 0.37 -13.37 16 6 S 2.72 32.32 6.00 -107.50 -0.64 31.67 16 7 O -0.93 -11.68 17.28 -57.17 -0.99 -12.67 16 8 O -0.92 -13.16 17.29 -57.89 -1.00 -14.16 16 9 C -0.63 -6.16 5.97 -39.58 -0.24 -6.40 16 10 C 0.01 0.09 9.52 -39.58 -0.38 -0.29 16 11 C -0.08 -0.43 10.05 -39.58 -0.40 -0.82 16 12 C -0.06 -0.45 8.62 -39.58 -0.34 -0.79 16 13 C 0.35 3.86 4.82 -39.58 -0.19 3.67 16 14 F -0.13 -2.62 16.67 2.25 0.04 -2.58 16 15 F -0.18 -2.82 15.32 2.25 0.03 -2.79 16 16 F -0.16 -2.71 15.30 2.25 0.03 -2.68 16 17 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 18 F -0.17 -2.75 15.32 2.25 0.03 -2.72 16 19 C -0.02 -0.16 8.10 -39.58 -0.32 -0.48 16 20 C 0.52 15.24 6.80 36.00 0.24 15.48 16 21 O -0.67 -21.35 17.67 -20.23 -0.36 -21.71 16 22 O -0.67 -21.48 17.40 -26.62 -0.46 -21.94 16 23 H 0.07 1.41 8.09 -51.93 -0.42 0.99 16 24 H 0.06 1.21 8.14 -51.93 -0.42 0.78 16 25 H 0.05 0.67 6.96 -51.93 -0.36 0.30 16 26 H 0.05 0.66 6.96 -51.93 -0.36 0.29 16 27 H 0.06 1.10 8.14 -51.93 -0.42 0.67 16 28 H 0.08 1.43 8.09 -51.93 -0.42 1.01 16 29 H 0.42 4.80 6.55 -34.47 -0.23 4.57 16 30 H 0.19 1.36 7.62 -52.49 -0.40 0.96 16 31 H 0.19 0.29 8.06 -52.49 -0.42 -0.13 16 32 H 0.19 1.06 7.40 -52.49 -0.39 0.67 16 33 H 0.20 1.89 6.96 -52.49 -0.37 1.52 16 LS Contribution 324.96 15.07 4.90 4.90 Total: -1.00 -41.91 324.96 -3.65 -45.56 By element: Atomic # 1 Polarization: 15.86 SS G_CDS: -4.21 Total: 11.65 kcal Atomic # 6 Polarization: 6.70 SS G_CDS: -1.09 Total: 5.61 kcal Atomic # 7 Polarization: -13.74 SS G_CDS: 0.37 Total: -13.37 kcal Atomic # 8 Polarization: -69.43 SS G_CDS: -3.15 Total: -72.58 kcal Atomic # 9 Polarization: -13.61 SS G_CDS: 0.18 Total: -13.44 kcal Atomic # 16 Polarization: 32.32 SS G_CDS: -0.64 Total: 31.67 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -41.91 -3.65 -45.56 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. REAL300017942027.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 257.968 kcal (2) G-P(sol) polarization free energy of solvation -41.907 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.061 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.558 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.410 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.02 seconds