Wall clock time and date at job start Wed Jan 15 2020 11:42:08 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= -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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.08993 * 112.85549 * 334.66568 * 11 10 2 13 12 C 1.53788 * 113.61630 * 105.86295 * 11 10 2 14 13 C 1.53777 * 87.08328 * 89.11246 * 13 11 10 15 14 H 1.08998 * 113.61389 * 270.89205 * 14 13 11 16 15 C 1.52993 * 113.61712 * 140.06583 * 14 13 11 17 16 N 1.46495 * 109.47657 * 175.00099 * 16 14 13 18 17 C 1.34772 * 120.00239 * 180.02562 * 17 16 14 19 18 O 1.21597 * 120.00170 * 359.97438 * 18 17 16 20 19 C 1.47517 * 120.00131 * 180.02562 * 18 17 16 21 20 N 1.31174 * 122.57831 * 0.29061 * 20 18 17 22 21 S 1.56188 * 108.93670 * 179.97438 * 21 20 18 23 22 N 1.69334 * 97.40103 * 0.02562 * 22 21 20 24 23 C 1.30928 * 106.29738 * 359.74677 * 23 22 21 25 24 O 1.35786 * 123.73721 * 179.97438 * 24 23 22 26 25 C 1.53783 * 113.61381 * 203.46726 * 11 10 2 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08999 * 113.61546 * 203.66819 * 13 11 10 31 30 H 1.09001 * 113.61168 * 334.56317 * 13 11 10 32 31 H 1.09001 * 109.47451 * 295.00517 * 16 14 13 33 32 H 1.09004 * 109.47222 * 54.99838 * 16 14 13 34 33 H 0.97002 * 119.99636 * 0.02562 * 17 16 14 35 34 H 1.09005 * 113.65225 * 25.34696 * 26 11 10 36 35 H 1.09002 * 113.65378 * 156.32803 * 26 11 10 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.1563 -2.3466 0.4403 12 6 1.1804 -3.1682 -1.3407 13 6 2.4712 -3.8500 -0.8575 14 1 3.3762 -3.2926 -1.0991 15 6 2.5639 -5.3284 -1.2405 16 7 3.8721 -5.8547 -0.8433 17 6 4.1805 -7.1446 -1.0829 18 8 3.3727 -7.8717 -1.6282 19 6 5.4976 -7.6748 -0.6824 20 7 6.4038 -6.9378 -0.0856 21 16 7.6669 -7.8137 0.1920 22 7 7.0829 -9.2563 -0.4752 23 6 5.8731 -8.9992 -0.9046 24 8 5.0757 -9.9181 -1.5077 25 6 1.9655 -3.6129 0.5782 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 0.3479 -3.8580 -1.4798 30 1 1.3293 -2.5057 -2.1934 31 1 1.7781 -5.8858 -0.7308 32 1 2.4424 -5.4327 -2.3187 33 1 4.5163 -5.2748 -0.4079 34 1 2.7490 -3.3098 1.2727 35 1 1.3479 -4.4244 0.9631 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 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 REAL300031439063.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 11:42:08 Heat of formation + Delta-G solvation = 295.355665 kcal Electronic energy + Delta-G solvation = -31794.464460 eV Core-core repulsion = 25965.703940 eV Total energy + Delta-G solvation = -5828.760519 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 41.36 seconds Orbital eigenvalues (eV) -43.48219 -43.23085 -43.08057 -42.89256 -42.75245 -41.25608 -39.65405 -38.99929 -37.41360 -35.03000 -33.80164 -32.46125 -30.73560 -29.96700 -28.06847 -26.30323 -25.20384 -23.01774 -22.05934 -20.55641 -20.01187 -18.91078 -18.63222 -17.61293 -17.15576 -16.87198 -16.65012 -15.80833 -15.37728 -15.13629 -14.86122 -14.50374 -14.41344 -14.15143 -13.82230 -13.75786 -13.63614 -13.39938 -13.30910 -13.25095 -13.10852 -13.03090 -12.89166 -12.82170 -12.71793 -12.67943 -12.61715 -12.48318 -12.20986 -11.49856 -11.41527 -11.38469 -11.06459 -11.00918 -10.90180 -10.85868 -10.44382 -10.39640 -10.31418 -10.06223 -9.37803 -9.01477 -8.70798 -8.47209 -7.46923 -6.39982 -4.25118 -3.74522 -2.76127 1.17622 1.42179 1.51294 2.66082 2.94771 3.03537 3.08630 3.31820 3.54103 3.56391 3.88633 3.98734 4.24861 4.35550 4.60647 4.83108 5.01833 5.08550 5.17105 5.24446 5.41871 5.44531 5.60843 5.70416 5.85737 5.99370 6.10207 6.16395 6.67276 6.81639 6.85113 7.91569 8.47767 8.88929 9.40552 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022034 B = 0.001738 C = 0.001661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1270.481033 B =16104.702184 C =16850.394752 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.447 6.447 2 C 0.459 3.541 3 C 0.378 3.622 4 F -0.128 7.128 5 F -0.120 7.120 6 F -0.204 7.204 7 F -0.122 7.122 8 F -0.209 7.209 9 N -0.693 5.693 10 C 0.121 3.879 11 H 0.114 0.886 12 C -0.139 4.139 13 C -0.124 4.124 14 H 0.097 0.903 15 C 0.132 3.868 16 N -0.731 5.731 17 C 0.604 3.396 18 O -0.503 6.503 19 C -0.053 4.053 20 N -0.500 5.500 21 S 0.389 5.611 22 N -0.598 5.598 23 C 0.383 3.617 24 O -0.658 6.658 25 C -0.137 4.137 26 H 0.187 0.813 27 H 0.187 0.813 28 H 0.409 0.591 29 H 0.103 0.897 30 H 0.078 0.922 31 H 0.068 0.932 32 H 0.067 0.933 33 H 0.402 0.598 34 H 0.080 0.920 35 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.411 23.446 4.798 24.174 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 -0.315 6.315 2 C 0.239 3.761 3 C 0.331 3.669 4 F -0.128 7.128 5 F -0.117 7.117 6 F -0.203 7.203 7 F -0.120 7.120 8 F -0.207 7.207 9 N -0.348 5.348 10 C 0.018 3.982 11 H 0.132 0.868 12 C -0.178 4.178 13 C -0.143 4.143 14 H 0.116 0.884 15 C 0.008 3.992 16 N -0.386 5.386 17 C 0.386 3.614 18 O -0.375 6.375 19 C -0.245 4.245 20 N -0.346 5.346 21 S 0.428 5.572 22 N -0.473 5.473 23 C 0.166 3.834 24 O -0.565 6.565 25 C -0.175 4.175 26 H 0.204 0.796 27 H 0.204 0.796 28 H 0.244 0.756 29 H 0.122 0.878 30 H 0.096 0.904 31 H 0.087 0.913 32 H 0.086 0.914 33 H 0.236 0.764 34 H 0.099 0.901 35 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges -3.570 22.817 4.958 23.621 hybrid contribution -0.935 0.867 -0.449 1.352 sum -4.505 23.684 4.509 24.526 Atomic orbital electron populations 1.91102 1.11756 1.85564 1.43096 1.20229 0.90248 0.84525 0.81074 1.31571 0.66815 0.57320 1.11175 1.99999 1.99121 1.98922 1.14731 1.99916 1.96376 1.95336 1.20122 1.99920 1.87592 1.97459 1.35299 1.99913 1.96891 1.91812 1.23408 1.99923 1.91070 1.97422 1.32291 1.45385 1.10586 1.03254 1.75622 1.22148 0.97243 0.80178 0.98634 0.86787 1.23430 0.98340 0.99123 0.96873 1.22967 0.98619 0.96382 0.96347 0.88444 1.21226 0.85993 0.91431 1.00589 1.45805 1.17308 1.11497 1.64040 1.17050 0.84914 0.80998 0.78487 1.90819 1.48621 1.57370 1.40684 1.22901 0.96589 0.95376 1.09644 1.72069 1.07897 1.37889 1.16787 1.81475 1.21977 0.98413 1.55323 1.77556 1.17218 1.16311 1.36248 1.20871 0.87019 0.89257 0.86301 1.93946 1.56142 1.50479 1.55966 1.23541 1.00055 0.96986 0.96901 0.79594 0.79616 0.75563 0.87829 0.90354 0.91339 0.91437 0.76352 0.90146 0.87443 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 912. 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 -0.45 -3.99 12.08 5.55 0.07 -3.92 16 2 C 0.46 1.43 7.15 -10.98 -0.08 1.35 16 3 C 0.38 0.14 5.47 36.01 0.20 0.34 16 4 F -0.13 -2.03 16.66 2.25 0.04 -1.99 16 5 F -0.12 -1.46 13.72 2.25 0.03 -1.43 16 6 F -0.20 -2.16 15.87 2.25 0.04 -2.13 16 7 F -0.12 -1.48 13.70 2.25 0.03 -1.45 16 8 F -0.21 -2.24 15.88 2.25 0.04 -2.20 16 9 N -0.69 -0.56 5.26 -53.02 -0.28 -0.84 16 10 C 0.12 0.44 4.30 -67.12 -0.29 0.15 16 11 H 0.11 0.58 7.50 -51.93 -0.39 0.19 16 12 C -0.14 -0.64 7.44 -25.92 -0.19 -0.83 16 13 C -0.12 -0.68 3.64 -89.67 -0.33 -1.01 16 14 H 0.10 0.39 8.14 -51.93 -0.42 -0.03 16 15 C 0.13 1.46 5.51 -4.05 -0.02 1.43 16 16 N -0.73 -11.03 5.55 -61.36 -0.34 -11.37 16 17 C 0.60 13.62 7.81 -12.48 -0.10 13.52 16 18 O -0.50 -13.45 15.72 -13.01 -0.20 -13.66 16 19 C -0.05 -1.32 6.69 -83.92 -0.56 -1.88 16 20 N -0.50 -10.60 10.83 24.02 0.26 -10.34 16 21 S 0.39 8.17 24.20 -107.50 -2.60 5.57 16 22 N -0.60 -16.70 12.18 28.49 0.35 -16.35 16 23 C 0.38 11.64 8.19 -17.49 -0.14 11.50 16 24 O -0.66 -23.49 17.64 -37.36 -0.66 -24.15 16 25 C -0.14 -0.57 7.39 -25.77 -0.19 -0.76 16 26 H 0.19 -0.90 7.65 -51.92 -0.40 -1.29 16 27 H 0.19 -0.87 7.65 -51.93 -0.40 -1.27 16 28 H 0.41 -1.19 8.71 -40.82 -0.36 -1.55 16 29 H 0.10 0.53 8.10 -51.93 -0.42 0.11 16 30 H 0.08 0.35 8.14 -51.93 -0.42 -0.07 16 31 H 0.07 0.81 7.85 -51.93 -0.41 0.40 16 32 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 33 H 0.40 5.15 7.96 -40.82 -0.32 4.83 16 34 H 0.08 0.25 8.14 -51.93 -0.42 -0.17 16 35 H 0.11 0.55 7.91 -51.93 -0.41 0.14 16 LS Contribution 338.78 15.07 5.11 5.11 Total: -1.00 -49.03 338.78 -4.63 -53.66 By element: Atomic # 1 Polarization: 6.48 SS G_CDS: -4.79 Total: 1.69 kcal Atomic # 6 Polarization: 25.51 SS G_CDS: -1.70 Total: 23.80 kcal Atomic # 7 Polarization: -38.89 SS G_CDS: -0.01 Total: -38.90 kcal Atomic # 8 Polarization: -40.94 SS G_CDS: -0.80 Total: -41.73 kcal Atomic # 9 Polarization: -9.37 SS G_CDS: 0.17 Total: -9.20 kcal Atomic # 16 Polarization: 8.17 SS G_CDS: -2.60 Total: 5.57 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -49.03 -4.63 -53.66 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. REAL300031439063.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 349.020 kcal (2) G-P(sol) polarization free energy of solvation -49.031 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.989 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.633 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.664 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.356 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 41.36 seconds