Wall clock time and date at job start Fri Jan 17 2020 01:36:08 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= -2 * 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 C 1.50699 * 109.46866 * 120.00044 * 2 1 3 5 5 O 1.21922 * 120.00307 * 120.00011 * 4 2 1 6 6 O 1.21924 * 120.00022 * 300.00005 * 4 2 1 7 7 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 8 8 O 1.21273 * 120.00521 * 240.00093 * 7 2 1 9 9 N 1.34786 * 119.99672 * 60.00403 * 7 2 1 10 10 S 1.65595 * 119.99869 * 179.97438 * 9 7 2 11 11 O 1.42091 * 106.40452 * 293.53994 * 10 9 7 12 12 O 1.42103 * 106.39874 * 66.46114 * 10 9 7 13 13 C 1.76196 * 107.21926 * 179.97438 * 10 9 7 14 14 C 1.38231 * 120.00308 * 270.28028 * 13 10 9 15 15 C 1.38236 * 120.00462 * 180.02562 * 14 13 10 16 16 C 1.38238 * 119.99422 * 359.97186 * 15 14 13 17 Xx 1.81005 * 119.99886 * 179.97438 * 16 15 14 18 17 F 9.93097 * 97.29849 * 230.35247 * 7 1 2 19 18 F 1.60996 * 90.00325 * 134.99804 * 17 16 15 20 19 F 1.61008 * 89.99795 * 315.00026 * 17 16 15 21 20 F 1.60999 * 90.00004 * 225.00374 * 17 16 15 22 21 F 1.61005 * 90.00116 * 44.99939 * 17 16 15 23 22 C 1.38235 * 120.00531 * 359.95913 * 16 15 14 24 23 C 1.38237 * 119.99623 * 359.85700 * 23 16 15 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.08004 * 120.00273 * 359.97107 * 14 13 10 32 31 H 1.07994 * 120.00575 * 179.97438 * 15 14 13 33 32 H 1.07994 * 120.00237 * 180.02562 * 23 16 15 34 33 H 1.07995 * 120.00192 * 180.02562 * 24 23 16 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 6 2.0323 -0.7104 1.2305 5 8 2.7333 -1.7017 1.1187 6 8 1.7378 -0.2939 2.3378 7 6 2.0324 -0.7105 -1.2304 8 8 2.7296 -1.6965 -1.1192 9 7 1.7068 -0.2499 -2.4546 10 16 2.2593 -1.0302 -3.8067 11 8 3.6700 -0.8604 -3.8197 12 8 1.6297 -2.3041 -3.8201 13 6 1.6391 -0.1546 -5.2042 14 6 0.4163 -0.4992 -5.7489 15 6 -0.0701 0.1874 -6.8457 16 6 0.6663 1.2190 -7.3974 17 9 -0.5347 2.9205 -10.1102 18 9 0.4431 3.5126 -8.1446 19 9 -0.3834 0.7226 -9.5235 20 9 1.4793 2.0320 -9.5297 21 9 -1.4196 2.2033 -8.1384 22 6 1.8886 1.5646 -6.8520 23 6 2.3731 0.8804 -5.7528 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 -0.1589 -1.3054 -5.3180 31 1 -1.0253 -0.0820 -7.2714 32 1 2.4637 2.3708 -7.2828 33 1 3.3278 1.1506 -5.3264 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 CHARGE=-2 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 REAL300018723298.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:36:08 Heat of formation + Delta-G solvation = 153.159818 kcal Electronic energy + Delta-G solvation = -33014.131659 eV Core-core repulsion = 27062.849391 eV Total energy + Delta-G solvation = -5951.282268 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.043 amu Computer time = 13.99 seconds Orbital eigenvalues (eV) -42.29151 -42.14304 -42.09236 -41.99491 -41.60491 -39.16437 -36.75640 -34.70904 -34.60249 -33.33932 -31.43988 -31.19859 -30.69726 -30.34159 -28.26542 -24.83374 -22.75480 -22.33554 -21.18240 -18.77084 -17.69773 -15.84635 -15.38895 -15.05323 -14.64121 -13.95180 -13.85534 -13.63953 -13.37614 -13.14599 -13.03767 -12.74075 -12.66748 -12.35691 -12.23310 -12.12698 -12.06495 -12.04796 -12.00212 -11.91157 -11.82846 -11.63868 -11.51903 -11.27632 -10.88791 -10.78476 -10.41716 -10.29238 -9.88519 -9.78085 -9.68999 -9.67899 -9.62282 -9.57240 -9.55454 -9.41885 -9.29677 -9.25773 -9.13280 -8.45834 -6.58444 -6.31864 -6.08295 -5.84500 -5.84072 -5.09541 -3.20407 -2.71611 -1.55461 0.75260 1.20749 2.66256 3.43379 4.39277 4.64321 4.98412 5.33587 5.66207 5.67524 5.91006 5.96069 6.04086 6.04531 6.34657 6.38598 6.59883 7.13519 7.43762 7.53365 7.63226 7.91954 8.09426 8.13388 8.13866 8.28470 8.61039 8.71807 8.81962 10.02693 11.54454 12.13595 12.67980 Molecular weight = 363.04amu Principal moments of inertia in cm(-1) A = 0.020095 B = 0.002733 C = 0.002622 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1393.059644 B =10243.345225 C =10678.075185 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.100 4.100 2 C -0.125 4.125 3 C -0.100 4.100 4 C 0.501 3.499 5 O -0.660 6.660 6 O -0.724 6.724 7 C 0.539 3.461 8 O -0.574 6.574 9 N -1.110 6.110 10 S 2.598 3.402 11 O -1.008 7.008 12 O -1.008 7.008 13 C -0.598 4.598 14 C 0.033 3.967 15 C -0.133 4.133 16 C 0.387 3.613 17 F -0.166 7.166 18 F -0.161 7.161 19 F -0.170 7.170 20 F -0.169 7.169 21 F -0.162 7.162 22 C -0.133 4.133 23 C 0.033 3.967 24 H 0.052 0.948 25 H 0.035 0.965 26 H 0.045 0.955 27 H 0.045 0.955 28 H 0.035 0.965 29 H 0.052 0.948 30 H 0.192 0.808 31 H 0.182 0.818 32 H 0.181 0.819 33 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.663 9.436 -26.360 28.780 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 -0.157 4.157 2 C -0.135 4.135 3 C -0.157 4.157 4 C 0.335 3.665 5 O -0.571 6.571 6 O -0.644 6.644 7 C 0.321 3.679 8 O -0.453 6.453 9 N -1.031 6.031 10 S 2.681 3.319 11 O -0.997 6.997 12 O -0.997 6.997 13 C -0.675 4.675 14 C 0.015 3.985 15 C -0.151 4.151 16 C 0.381 3.619 17 F -0.166 7.166 18 F -0.159 7.159 19 F -0.169 7.169 20 F -0.167 7.167 21 F -0.160 7.160 22 C -0.151 4.151 23 C 0.015 3.985 24 H 0.071 0.929 25 H 0.054 0.946 26 H 0.064 0.936 27 H 0.064 0.936 28 H 0.054 0.946 29 H 0.071 0.929 30 H 0.209 0.791 31 H 0.199 0.801 32 H 0.198 0.802 33 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -5.941 8.412 -26.213 28.164 hybrid contribution -0.724 1.031 -2.054 2.409 sum -6.665 9.443 -28.267 30.539 Atomic orbital electron populations 1.21303 0.94619 1.00019 0.99787 1.21661 0.96637 0.97279 0.97874 1.21302 0.99427 0.95211 0.99787 1.17971 0.79898 0.83193 0.85431 1.90678 1.45349 1.31463 1.89635 1.90495 1.70019 1.74847 1.29021 1.20193 0.78384 0.82842 0.86454 1.90648 1.38527 1.27514 1.88591 1.76033 1.63931 1.55699 1.07475 1.05980 0.73988 0.73676 0.78256 1.93362 1.33254 1.86108 1.86932 1.93364 1.76968 1.42382 1.86935 1.32479 1.03577 1.09884 1.21527 1.21433 0.93230 0.95850 0.87955 1.21981 1.04193 0.93162 0.95800 1.27515 0.89816 0.84703 0.59885 1.99999 1.39255 1.78082 1.99298 1.99920 1.56842 1.69495 1.89648 1.99920 1.71297 1.47838 1.97815 1.99919 1.23995 1.95006 1.97782 1.99921 1.41871 1.81902 1.92348 1.21970 0.92835 1.04450 0.95893 1.21431 0.99727 0.89499 0.87850 0.92946 0.94607 0.93628 0.93627 0.94609 0.92947 0.79070 0.80116 0.80187 0.79063 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 316. 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 -0.10 -3.86 8.30 37.16 0.31 -3.56 16 2 C -0.13 -5.50 0.86 -156.81 -0.13 -5.64 16 3 C -0.10 -3.86 8.29 37.16 0.31 -3.56 16 4 C 0.50 25.02 6.71 36.01 0.24 25.26 16 5 O -0.66 -35.55 15.07 -27.99 -0.42 -35.97 16 6 O -0.72 -36.35 17.67 -20.23 -0.36 -36.71 16 7 C 0.54 24.52 6.46 -10.98 -0.07 24.45 16 8 O -0.57 -28.94 13.93 -19.53 -0.27 -29.21 16 9 N -1.11 -44.22 10.75 31.22 0.34 -43.88 16 10 S 2.60 94.15 4.87 -107.50 -0.52 93.62 16 11 O -1.01 -38.86 17.22 -57.54 -0.99 -39.86 16 12 O -1.01 -38.87 17.23 -57.55 -0.99 -39.86 16 13 C -0.60 -16.30 5.97 -39.58 -0.24 -16.53 16 14 C 0.03 0.79 9.52 -39.58 -0.38 0.41 16 15 C -0.13 -2.86 8.62 -39.58 -0.34 -3.20 16 16 C 0.39 8.80 4.82 -39.58 -0.19 8.61 16 17 F -0.17 -4.69 16.66 2.25 0.04 -4.65 16 18 F -0.16 -4.17 15.30 2.25 0.03 -4.14 16 19 F -0.17 -4.38 15.32 2.25 0.03 -4.34 16 20 F -0.17 -4.32 15.31 2.25 0.03 -4.29 16 21 F -0.16 -4.22 15.31 2.25 0.03 -4.18 16 22 C -0.13 -2.86 8.62 -39.58 -0.34 -3.20 16 23 C 0.03 0.78 9.52 -39.58 -0.38 0.40 16 24 H 0.05 1.84 8.06 -51.93 -0.42 1.42 16 25 H 0.03 1.38 8.14 -51.93 -0.42 0.96 16 26 H 0.04 1.67 8.09 -51.93 -0.42 1.25 16 27 H 0.04 1.67 8.09 -51.93 -0.42 1.25 16 28 H 0.03 1.38 8.14 -51.93 -0.42 0.96 16 29 H 0.05 1.84 8.06 -51.93 -0.42 1.42 16 30 H 0.19 4.30 7.62 -52.48 -0.40 3.90 16 31 H 0.18 3.42 7.40 -52.49 -0.39 3.03 16 32 H 0.18 3.40 7.40 -52.49 -0.39 3.02 16 33 H 0.19 4.30 7.62 -52.49 -0.40 3.90 16 LS Contribution 330.95 15.07 4.99 4.99 Total: -2.00 -100.53 330.95 -3.37 -103.90 By element: Atomic # 1 Polarization: 25.21 SS G_CDS: -4.10 Total: 21.11 kcal Atomic # 6 Polarization: 24.67 SS G_CDS: -1.21 Total: 23.46 kcal Atomic # 7 Polarization: -44.22 SS G_CDS: 0.34 Total: -43.88 kcal Atomic # 8 Polarization: -178.57 SS G_CDS: -3.03 Total: -181.60 kcal Atomic # 9 Polarization: -21.78 SS G_CDS: 0.18 Total: -21.60 kcal Atomic # 16 Polarization: 94.15 SS G_CDS: -0.52 Total: 93.62 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -100.53 -3.37 -103.90 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. REAL300018723298.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 257.061 kcal (2) G-P(sol) polarization free energy of solvation -100.533 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.529 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.369 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.902 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.160 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.99 seconds