Wall clock time and date at job start Wed Jan 15 2020 12:15:47 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 1.21286 * 1 3 3 C 1.50697 * 120.00416 * 2 1 4 Xx 1.81003 * 109.46952 * 359.97438 * 3 2 1 5 4 F 4.17170 * 69.38677 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00269 * 45.00052 * 4 3 2 7 6 F 1.61002 * 90.00000 * 224.99859 * 4 3 2 8 7 F 1.61003 * 89.99966 * 134.99837 * 4 3 2 9 8 F 1.60996 * 89.99962 * 315.00070 * 4 3 2 10 9 N 1.34778 * 119.99805 * 179.71750 * 2 1 3 11 10 C 1.46503 * 119.99859 * 0.02562 * 10 2 1 12 11 C 1.53036 * 109.49766 * 155.15647 * 11 10 2 13 12 C 1.53045 * 109.53800 * 181.31601 * 12 11 10 14 13 C 1.53192 * 109.31433 * 298.63587 * 13 12 11 15 14 N 1.46925 * 108.77310 * 54.63330 * 14 13 12 16 15 C 1.34775 * 120.62812 * 126.41091 * 15 14 13 17 16 O 1.21597 * 120.00073 * 172.25678 * 16 15 14 18 17 C 1.47507 * 120.00277 * 352.26534 * 16 15 14 19 18 N 1.31169 * 122.57717 * 354.27513 * 18 16 15 20 19 S 1.56199 * 108.93779 * 179.97438 * 19 18 16 21 20 N 1.69338 * 97.39671 * 359.97438 * 20 19 18 22 21 C 1.30924 * 106.30107 * 359.75498 * 21 20 19 23 22 O 1.35791 * 123.73977 * 180.02562 * 22 21 20 24 23 C 1.46927 * 118.74102 * 306.39343 * 15 14 13 25 24 H 1.09001 * 109.47236 * 119.99590 * 3 2 1 26 25 H 1.08992 * 109.47271 * 239.99650 * 3 2 1 27 26 H 0.96991 * 120.00293 * 180.02562 * 10 2 1 28 27 H 1.09006 * 109.50004 * 35.06197 * 11 10 2 29 28 H 1.09001 * 109.46080 * 301.33731 * 12 11 10 30 29 H 1.09000 * 109.46064 * 61.30105 * 12 11 10 31 30 H 1.08996 * 109.49511 * 58.59278 * 13 12 11 32 31 H 1.09001 * 109.49844 * 178.68608 * 13 12 11 33 32 H 1.09000 * 109.58598 * 174.42229 * 14 13 12 34 33 H 1.09003 * 109.58710 * 294.84914 * 14 13 12 35 34 H 1.09000 * 109.58912 * 293.82196 * 24 15 14 36 35 H 1.09000 * 109.58871 * 173.39523 * 24 15 14 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 9 -0.2558 3.9046 -0.0017 5 9 -0.0755 1.9414 1.1375 6 9 1.6561 3.4204 -1.1390 7 9 1.6552 3.4208 1.1379 8 9 -0.0746 1.9408 -1.1393 9 7 1.8867 -1.1672 0.0058 10 6 1.1541 -2.4359 0.0114 11 6 2.0326 -3.5357 -0.5891 12 6 1.2564 -4.8545 -0.6138 13 6 0.8924 -5.2551 0.8193 14 7 0.1717 -4.1424 1.4527 15 6 -1.0326 -4.3411 2.0242 16 8 -1.5553 -3.4505 2.6663 17 6 -1.7166 -5.6389 1.8709 18 7 -1.2533 -6.5950 1.1017 19 16 -2.2204 -7.8193 1.1764 20 7 -3.3389 -7.1480 2.2561 21 6 -2.9020 -5.9465 2.5380 22 8 -3.5373 -5.0912 3.3799 23 6 0.7889 -2.8090 1.4516 24 1 2.5931 1.3628 0.8900 25 1 2.5931 1.3627 -0.8899 26 1 2.8566 -1.1673 0.0061 27 1 0.2440 -2.3332 -0.5797 28 1 2.3142 -3.2610 -1.6057 29 1 2.9309 -3.6544 0.0168 30 1 0.3455 -4.7295 -1.1992 31 1 1.8743 -5.6320 -1.0630 32 1 0.2557 -6.1396 0.8010 33 1 1.8017 -5.4684 1.3812 34 1 1.6898 -2.8229 2.0650 35 1 0.0840 -2.0797 1.8505 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 REAL300031727455.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:15:47 Heat of formation + Delta-G solvation = 297.427517 kcal Electronic energy + Delta-G solvation = -33708.095162 eV Core-core repulsion = 27879.424485 eV Total energy + Delta-G solvation = -5828.670677 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 27.05 seconds Orbital eigenvalues (eV) -43.56029 -43.45861 -42.71739 -42.51437 -42.18339 -40.90270 -39.84406 -38.11828 -36.94913 -35.19171 -32.95421 -32.13340 -31.37454 -30.03943 -28.89319 -26.39682 -24.33078 -23.39241 -21.54051 -21.26040 -19.84570 -18.50313 -18.20711 -17.93047 -17.03094 -16.80404 -15.99566 -15.49142 -15.17430 -14.92158 -14.65148 -14.31866 -14.13974 -14.03223 -13.84094 -13.83551 -13.76598 -13.44010 -13.18102 -13.03974 -12.96724 -12.86227 -12.79189 -12.58706 -12.45049 -12.26349 -12.04279 -11.97913 -11.90670 -11.75066 -11.30604 -11.21768 -11.08154 -10.93122 -10.87273 -10.68806 -10.43839 -10.06124 -9.97409 -9.94177 -9.07633 -8.88771 -8.50816 -8.31287 -7.46998 -6.39924 -3.93940 -3.73839 -2.32884 1.40578 1.45632 1.72584 2.56909 3.15637 3.29837 3.33937 3.44476 3.50594 3.56035 4.28351 4.46526 4.62267 4.71878 4.90258 5.05050 5.28025 5.32419 5.40490 5.53593 5.63453 5.70885 5.72973 5.93621 5.97783 6.18389 6.38903 6.50151 6.59081 7.01723 7.10947 7.73784 8.43702 8.84256 9.40315 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017374 B = 0.002717 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.212884 B =10302.751252 C =11270.074286 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.441 6.441 2 C 0.461 3.539 3 C 0.358 3.642 4 F 0.006 6.994 5 F -0.060 7.060 6 F -0.210 7.210 7 F -0.293 7.293 8 F -0.200 7.200 9 N -0.702 5.702 10 C 0.134 3.866 11 C -0.124 4.124 12 C -0.124 4.124 13 C 0.059 3.941 14 N -0.609 5.609 15 C 0.605 3.395 16 O -0.495 6.495 17 C -0.043 4.043 18 N -0.491 5.491 19 S 0.379 5.621 20 N -0.590 5.590 21 C 0.384 3.616 22 O -0.655 6.655 23 C 0.105 3.895 24 H 0.183 0.817 25 H 0.174 0.826 26 H 0.407 0.593 27 H 0.103 0.897 28 H 0.072 0.928 29 H 0.072 0.928 30 H 0.070 0.930 31 H 0.080 0.920 32 H 0.165 0.835 33 H 0.054 0.946 34 H 0.066 0.934 35 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.065 5.454 -11.107 26.174 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 -0.311 6.311 2 C 0.242 3.758 3 C 0.309 3.691 4 F 0.006 6.994 5 F -0.059 7.059 6 F -0.208 7.208 7 F -0.289 7.289 8 F -0.196 7.196 9 N -0.357 5.357 10 C 0.031 3.969 11 C -0.163 4.163 12 C -0.163 4.163 13 C -0.066 4.066 14 N -0.346 5.346 15 C 0.389 3.611 16 O -0.365 6.365 17 C -0.235 4.235 18 N -0.336 5.336 19 S 0.422 5.578 20 N -0.466 5.466 21 C 0.167 3.833 22 O -0.562 6.562 23 C -0.020 4.020 24 H 0.200 0.800 25 H 0.192 0.808 26 H 0.243 0.757 27 H 0.121 0.879 28 H 0.091 0.909 29 H 0.091 0.909 30 H 0.089 0.911 31 H 0.099 0.901 32 H 0.180 0.820 33 H 0.072 0.928 34 H 0.084 0.916 35 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 21.468 4.483 -11.195 24.623 hybrid contribution 0.475 2.166 0.469 2.267 sum 21.942 6.650 -10.726 25.313 Atomic orbital electron populations 1.91127 1.12185 1.84651 1.43129 1.20384 0.90222 0.84817 0.80423 1.30915 0.69553 0.58548 1.10081 1.99969 1.25207 1.86920 1.87314 1.99949 1.80577 1.72224 1.53170 1.99915 1.46311 1.88004 1.86581 1.99926 1.59684 1.71361 1.97979 1.99916 1.95657 1.99509 1.24522 1.45726 1.10601 1.03683 1.75706 1.21722 0.96547 0.79930 0.98726 1.21868 0.98491 0.94770 1.01131 1.21826 1.00498 0.95529 0.98433 1.23154 0.98656 0.93761 0.91059 1.47773 1.19300 1.08457 1.59097 1.17173 0.79422 0.85809 0.78689 1.90834 1.64631 1.42909 1.38138 1.22881 1.01019 0.95513 1.04117 1.71825 1.30619 1.07917 1.23285 1.81636 1.10362 1.23516 1.42257 1.77580 1.26227 1.15849 1.26937 1.20813 0.86733 0.87550 0.88245 1.93965 1.66653 1.51428 1.44134 1.21770 0.99132 0.86587 0.94498 0.79977 0.80817 0.75741 0.87883 0.90930 0.90914 0.91098 0.90128 0.81979 0.92769 0.91555 0.88385 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 593. 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 -0.44 -6.28 12.13 5.55 0.07 -6.21 16 2 C 0.46 3.38 7.12 -10.99 -0.08 3.30 16 3 C 0.36 1.36 5.47 36.00 0.20 1.56 16 4 F 0.01 0.10 16.66 2.25 0.04 0.13 16 5 F -0.06 -0.94 13.71 2.25 0.03 -0.91 16 6 F -0.21 -2.71 15.87 2.25 0.04 -2.67 16 7 F -0.29 -4.01 15.88 2.25 0.04 -3.97 16 8 F -0.20 -3.14 13.71 2.25 0.03 -3.10 16 9 N -0.70 -3.11 5.08 -53.69 -0.27 -3.38 16 10 C 0.13 1.21 2.60 -67.81 -0.18 1.03 16 11 C -0.12 -0.79 5.35 -26.69 -0.14 -0.94 16 12 C -0.12 -1.18 6.08 -26.61 -0.16 -1.34 16 13 C 0.06 0.79 6.27 -3.71 -0.02 0.77 16 14 N -0.61 -10.38 2.97 -174.01 -0.52 -10.90 16 15 C 0.61 14.48 7.66 -12.48 -0.10 14.39 16 16 O -0.49 -13.97 15.20 -12.84 -0.20 -14.17 16 17 C -0.04 -1.11 6.54 -83.92 -0.55 -1.65 16 18 N -0.49 -10.35 7.41 24.03 0.18 -10.17 16 19 S 0.38 7.94 24.20 -107.50 -2.60 5.34 16 20 N -0.59 -16.58 12.18 28.50 0.35 -16.24 16 21 C 0.38 11.80 8.18 -17.49 -0.14 11.66 16 22 O -0.65 -23.80 17.66 -37.21 -0.66 -24.45 16 23 C 0.11 1.38 5.98 -3.71 -0.02 1.36 16 24 H 0.18 -0.22 7.65 -51.93 -0.40 -0.62 16 25 H 0.17 -0.27 7.65 -51.93 -0.40 -0.67 16 26 H 0.41 -0.33 8.60 -40.82 -0.35 -0.68 16 27 H 0.10 1.27 7.58 -51.93 -0.39 0.87 16 28 H 0.07 0.33 8.14 -51.93 -0.42 -0.09 16 29 H 0.07 0.33 8.14 -51.93 -0.42 -0.10 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 31 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.17 2.63 3.55 -92.23 -0.33 2.30 16 33 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 34 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 35 H 0.10 1.65 7.06 -51.93 -0.37 1.28 16 LS Contribution 324.86 15.07 4.90 4.90 Total: -1.00 -47.80 324.86 -4.55 -52.35 By element: Atomic # 1 Polarization: 8.10 SS G_CDS: -4.77 Total: 3.33 kcal Atomic # 6 Polarization: 31.33 SS G_CDS: -1.20 Total: 30.13 kcal Atomic # 7 Polarization: -40.42 SS G_CDS: -0.26 Total: -40.69 kcal Atomic # 8 Polarization: -44.05 SS G_CDS: -0.78 Total: -44.83 kcal Atomic # 9 Polarization: -10.70 SS G_CDS: 0.17 Total: -10.52 kcal Atomic # 16 Polarization: 7.94 SS G_CDS: -2.60 Total: 5.34 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -47.80 -4.55 -52.35 kcal The number of atoms in the molecule is 35 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. REAL300031727455.mol2 36 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 349.774 kcal (2) G-P(sol) polarization free energy of solvation -47.795 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 301.979 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.551 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 297.428 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.05 seconds