Wall clock time and date at job start Thu Jan 16 2020 22:27:02 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 1.53006 * 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 1.38239 * 120.00069 * 270.27533 * 9 6 5 11 11 C 1.38233 * 119.99892 * 180.02562 * 10 9 6 12 12 C 1.38237 * 120.00301 * 359.97104 * 11 10 9 13 Xx 1.80997 * 120.00276 * 179.97438 * 12 11 10 14 13 F 9.46258 * 152.88230 * 89.95151 * 2 1 3 15 14 F 1.61001 * 89.99786 * 135.00082 * 13 12 11 16 15 F 1.61000 * 90.00179 * 315.00583 * 13 12 11 17 16 F 1.60998 * 90.00242 * 225.00098 * 13 12 11 18 17 F 1.61005 * 89.99761 * 45.00365 * 13 12 11 19 18 C 1.38238 * 119.99795 * 359.96179 * 12 11 10 20 19 C 1.38232 * 120.00098 * 359.85610 * 19 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 1.07998 * 120.00130 * 359.97391 * 10 9 6 32 31 H 1.07999 * 120.00068 * 179.97438 * 11 10 9 33 32 H 1.08000 * 120.00158 * 180.02562 * 19 12 11 34 33 H 1.08001 * 120.00177 * 179.97438 * 20 19 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 4.6262 -1.5765 3.4428 11 6 5.9999 -1.4472 3.5278 12 6 6.5536 -0.3200 4.1056 13 9 9.9524 0.0037 4.3132 14 9 8.2405 1.3730 3.7104 15 9 8.4640 -1.6750 4.7244 16 9 8.2107 0.3460 5.7423 17 9 8.4937 -0.6479 2.6926 18 6 5.7336 0.6782 4.5978 19 6 4.3601 0.5506 4.5094 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 4.1937 -2.4573 2.9917 31 1 6.6405 -2.2267 3.1427 32 1 6.1662 1.5590 5.0488 33 1 3.7194 1.3303 4.8943 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017941732.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 22:27:02 Heat of formation + Delta-G solvation = 224.495516 kcal Electronic energy + Delta-G solvation = -32415.151558 eV Core-core repulsion = 26581.533040 eV Total energy + Delta-G solvation = -5833.618519 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 6.91 seconds Orbital eigenvalues (eV) -44.33588 -41.65918 -40.78309 -40.62857 -40.15264 -40.09692 -40.05476 -40.00954 -39.39759 -38.65852 -37.28884 -35.45835 -32.55035 -32.52274 -32.17040 -29.32195 -26.44554 -24.06596 -23.94117 -22.79812 -21.56453 -20.72040 -19.69096 -19.45437 -19.17003 -18.73250 -18.46965 -17.11407 -16.88662 -16.22772 -16.15895 -15.84352 -15.56078 -14.87777 -14.57549 -14.49222 -14.40692 -14.20414 -14.00041 -13.74996 -13.66136 -13.57172 -13.44370 -13.40652 -13.13569 -12.73624 -12.62938 -12.14660 -12.09712 -11.40691 -11.28937 -11.03932 -10.94312 -10.69652 -10.55249 -10.51315 -10.30091 -10.07365 -10.00213 -9.78646 -9.67057 -9.29931 -8.67736 -8.54403 -6.13006 -2.82744 -1.47916 -1.02527 -0.77518 -0.52493 -0.23347 -0.12759 0.63040 1.76146 1.93110 2.09370 2.12459 2.35735 3.00639 3.34685 3.35577 3.45141 3.55372 3.71674 3.88550 3.96735 3.99487 4.06252 4.17571 4.23652 4.33959 4.43153 4.63723 4.65564 4.71357 4.76407 5.36958 5.48617 5.53888 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012953 B = 0.003870 C = 0.003360 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2161.087366 B = 7232.574845 C = 8331.176980 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.183 4.183 2 C 0.262 3.738 3 C -0.220 4.220 4 O -0.138 6.138 5 N -0.912 5.912 6 S 2.776 3.224 7 O -0.902 6.902 8 O -0.926 6.926 9 C -0.712 4.712 10 C 0.042 3.958 11 C -0.186 4.186 12 C 0.472 3.528 13 F -0.280 7.280 14 F -0.583 7.583 15 F -0.601 7.601 16 F -0.595 7.595 17 F -0.590 7.590 18 C -0.186 4.186 19 C 0.046 3.954 20 C 0.526 3.474 21 O -0.179 6.179 22 O -0.150 6.150 23 H 0.171 0.829 24 H 0.147 0.853 25 H 0.229 0.771 26 H 0.223 0.777 27 H 0.121 0.879 28 H 0.172 0.828 29 H 0.458 0.542 30 H 0.215 0.785 31 H 0.123 0.877 32 H 0.130 0.870 33 H 0.231 0.769 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -65.623 4.934 -29.461 72.102 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 0.215 3.785 3 C -0.273 4.273 4 O -0.142 6.142 5 N -0.727 5.727 6 S 2.856 3.144 7 O -0.892 6.892 8 O -0.916 6.916 9 C -0.792 4.792 10 C 0.024 3.976 11 C -0.205 4.205 12 C 0.462 3.538 13 F -0.280 7.280 14 F -0.581 7.581 15 F -0.599 7.599 16 F -0.591 7.591 17 F -0.587 7.587 18 C -0.204 4.204 19 C 0.028 3.972 20 C 0.330 3.670 21 O -0.076 6.076 22 O -0.051 6.051 23 H 0.189 0.811 24 H 0.165 0.835 25 H 0.244 0.756 26 H 0.238 0.762 27 H 0.139 0.861 28 H 0.190 0.810 29 H 0.306 0.694 30 H 0.232 0.768 31 H 0.141 0.859 32 H 0.148 0.852 33 H 0.247 0.753 Dipole moment (debyes) X Y Z Total from point charges -65.663 3.985 -29.355 72.037 hybrid contribution 4.366 0.150 -0.283 4.378 sum -61.297 4.135 -29.639 68.212 Atomic orbital electron populations 1.24762 0.75182 1.10305 1.13373 1.28351 0.94970 0.83428 0.71730 1.24580 1.07888 0.81333 1.13517 1.90524 1.72798 1.45184 1.05742 1.58481 1.65422 1.45799 1.02973 1.00669 0.69703 0.73304 0.70763 1.93763 1.76293 1.69938 1.49188 1.93647 1.82099 1.31244 1.84631 1.31645 1.28936 1.02316 1.16265 1.21228 0.85290 0.98917 0.92199 1.21784 0.97011 0.97536 1.04209 1.25743 0.42662 0.94382 0.91062 1.99918 1.47028 1.97535 1.83479 1.99891 1.90325 1.85878 1.81992 1.99895 1.94233 1.68224 1.97501 1.99884 1.96682 1.95147 1.67374 1.99874 1.86891 1.96198 1.75744 1.21936 0.93682 1.00747 1.04080 1.21409 0.87779 0.97554 0.90493 1.23125 0.76976 0.81648 0.85238 1.91515 1.62168 1.59809 0.94085 1.91661 1.45571 1.24644 1.43209 0.81107 0.83519 0.75627 0.76203 0.86070 0.81030 0.69401 0.76791 0.85934 0.85233 0.75295 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 193. 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 -0.18 6.67 8.43 71.98 0.61 7.27 16 2 C 0.26 -6.69 1.04 -11.54 -0.01 -6.70 16 3 C -0.22 6.33 8.42 71.98 0.61 6.93 16 4 O -0.14 2.04 10.55 -18.98 -0.20 1.84 16 5 N -0.91 13.55 6.11 37.02 0.23 13.77 16 6 S 2.78 8.26 6.00 -56.49 -0.34 7.92 16 7 O -0.90 -4.70 17.28 -128.00 -2.21 -6.91 16 8 O -0.93 -8.20 17.29 -127.31 -2.20 -10.40 16 9 C -0.71 -15.36 5.97 22.27 0.13 -15.23 16 10 C 0.04 1.34 9.52 22.27 0.21 1.55 16 11 C -0.19 -11.03 8.62 22.27 0.19 -10.83 16 12 C 0.47 35.94 4.82 22.27 0.11 36.05 16 13 F -0.28 -33.76 16.67 44.97 0.75 -33.01 16 14 F -0.58 -63.60 15.30 44.97 0.69 -62.91 16 15 F -0.60 -67.91 15.32 44.97 0.69 -67.22 16 16 F -0.60 -66.88 15.32 44.97 0.69 -66.19 16 17 F -0.59 -64.68 15.31 44.97 0.69 -63.99 16 18 C -0.19 -10.71 8.62 22.27 0.19 -10.52 16 19 C 0.05 1.36 9.52 22.27 0.21 1.57 16 20 C 0.53 -9.77 6.80 71.24 0.48 -9.29 16 21 O -0.18 3.34 17.67 19.04 0.34 3.68 16 22 O -0.15 1.25 17.40 25.18 0.44 1.68 16 23 H 0.17 -7.11 8.09 -2.39 -0.02 -7.13 16 24 H 0.15 -5.23 8.14 -2.39 -0.02 -5.25 16 25 H 0.23 -9.81 6.96 -2.39 -0.02 -9.83 16 26 H 0.22 -7.94 6.96 -2.39 -0.02 -7.96 16 27 H 0.12 -2.55 8.14 -2.39 -0.02 -2.57 16 28 H 0.17 -6.01 8.09 -2.39 -0.02 -6.03 16 29 H 0.46 -12.97 6.55 -96.75 -0.63 -13.61 16 30 H 0.22 4.08 7.62 -2.91 -0.02 4.06 16 31 H 0.12 8.32 7.40 -2.91 -0.02 8.30 16 32 H 0.13 8.52 7.40 -2.91 -0.02 8.50 16 33 H 0.23 3.25 7.62 -2.91 -0.02 3.22 16 Total: -1.00 -310.70 324.95 1.45 -309.25 By element: Atomic # 1 Polarization: -27.48 SS G_CDS: -0.83 Total: -28.31 kcal Atomic # 6 Polarization: -1.93 SS G_CDS: 2.73 Total: 0.81 kcal Atomic # 7 Polarization: 13.55 SS G_CDS: 0.23 Total: 13.77 kcal Atomic # 8 Polarization: -6.27 SS G_CDS: -3.84 Total: -10.11 kcal Atomic # 9 Polarization: -296.83 SS G_CDS: 3.50 Total: -293.33 kcal Atomic # 16 Polarization: 8.26 SS G_CDS: -0.34 Total: 7.92 kcal Total: -310.70 1.45 -309.25 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. REAL300017941732.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 533.742 kcal (2) G-P(sol) polarization free energy of solvation -310.701 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.454 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -309.247 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.496 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.91 seconds