Wall clock time and date at job start Wed Jan 15 2020 12:33:41 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 1.08999 * 110.64763 * 34.29805 * 11 10 2 13 12 C 1.55159 * 110.72048 * 157.43606 * 11 10 2 14 13 C 1.54908 * 101.58300 * 153.86195 * 13 11 10 15 14 N 1.47419 * 104.83337 * 322.99560 * 14 13 11 16 15 C 1.34778 * 125.64905 * 204.16150 * 15 14 13 17 16 O 1.21591 * 120.00225 * 179.97438 * 16 15 14 18 17 C 1.47509 * 119.99930 * 359.97438 * 16 15 14 19 18 N 1.31171 * 122.58150 * 0.29007 * 18 16 15 20 19 S 1.56192 * 108.93975 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.39893 * 0.02562 * 20 19 18 22 21 C 1.30926 * 106.29645 * 359.74691 * 21 20 19 23 22 O 1.35790 * 123.73528 * 179.97438 * 22 21 20 24 23 C 1.47316 * 108.73959 * 24.28049 * 15 14 13 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.08994 * 111.00616 * 271.94317 * 13 11 10 29 28 H 1.09007 * 111.00342 * 35.78898 * 13 11 10 30 29 H 1.09002 * 110.36321 * 81.83157 * 14 13 11 31 30 H 1.08998 * 110.36839 * 204.15050 * 14 13 11 32 31 H 1.09000 * 109.88599 * 239.52734 * 24 15 14 33 32 H 1.09001 * 109.88545 * 118.35254 * 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2326 -2.3500 -0.5642 12 6 2.0407 -3.5839 -0.5399 13 6 1.4176 -4.8195 0.1563 14 7 1.0476 -4.3474 1.5029 15 6 0.9057 -5.1232 2.5958 16 8 0.5965 -4.6233 3.6603 17 6 1.1257 -6.5787 2.5007 18 7 1.4659 -7.1699 1.3804 19 16 1.6145 -8.7028 1.6409 20 7 1.2289 -8.6821 3.2897 21 6 0.9929 -7.4313 3.5962 22 8 0.6480 -7.0120 4.8408 23 6 0.8556 -2.8875 1.4564 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 1.9522 -3.6600 -1.6236 28 1 3.0811 -3.4513 -0.2428 29 1 0.5324 -5.1537 -0.3850 30 1 2.1484 -5.6253 0.2242 31 1 1.5464 -2.4006 2.1448 32 1 -0.1721 -2.6401 1.7223 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300031876156.mol2 33 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 12:33:41 Heat of formation + Delta-G solvation = 294.053837 kcal Electronic energy + Delta-G solvation = -30874.302293 eV Core-core repulsion = 25201.022941 eV Total energy + Delta-G solvation = -5673.279352 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 31.07 seconds Orbital eigenvalues (eV) -43.38763 -43.12410 -42.96267 -42.75347 -42.63521 -40.95227 -39.73196 -38.17216 -36.89872 -35.00819 -32.70243 -31.58999 -30.07095 -30.00286 -28.40370 -25.61355 -23.31765 -21.82897 -21.56278 -20.00177 -18.73162 -18.34272 -17.83626 -17.26104 -16.87386 -16.42678 -15.61024 -15.13528 -14.73860 -14.70457 -14.26737 -14.03704 -13.75045 -13.68339 -13.56843 -13.34866 -13.27656 -13.13320 -13.04775 -13.00614 -12.72168 -12.60316 -12.54924 -12.50968 -12.42066 -12.31259 -12.11561 -12.04907 -11.45195 -11.30815 -11.16873 -10.95776 -10.74777 -10.41827 -10.30069 -10.20104 -10.08014 -9.34838 -9.04209 -8.51524 -8.38852 -7.49153 -6.41738 -4.13521 -3.63012 -2.64653 1.29591 1.46884 1.52985 2.59135 3.01426 3.07895 3.20108 3.28380 3.47735 3.48532 4.01346 4.24350 4.52502 4.63633 4.85227 5.07554 5.18864 5.32911 5.45468 5.69344 5.77318 5.90857 5.91615 6.04386 6.27154 6.51377 6.72484 6.96348 7.73768 8.43140 8.79739 9.38562 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.026848 B = 0.002395 C = 0.002280 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1042.661933 B =11688.473103 C =12278.865489 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.444 6.444 2 C 0.456 3.544 3 C 0.378 3.622 4 F -0.129 7.129 5 F -0.203 7.203 6 F -0.123 7.123 7 F -0.217 7.217 8 F -0.111 7.111 9 N -0.701 5.701 10 C 0.139 3.861 11 H 0.117 0.883 12 C -0.139 4.139 13 C 0.109 3.891 14 N -0.620 5.620 15 C 0.620 3.380 16 O -0.498 6.498 17 C -0.048 4.048 18 N -0.495 5.495 19 S 0.387 5.613 20 N -0.596 5.596 21 C 0.384 3.616 22 O -0.657 6.657 23 C 0.100 3.900 24 H 0.187 0.813 25 H 0.186 0.814 26 H 0.409 0.591 27 H 0.094 0.906 28 H 0.084 0.916 29 H 0.069 0.931 30 H 0.109 0.891 31 H 0.071 0.929 32 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.310 13.124 -17.434 24.135 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 -0.312 6.312 2 C 0.236 3.764 3 C 0.331 3.669 4 F -0.129 7.129 5 F -0.202 7.202 6 F -0.121 7.121 7 F -0.215 7.215 8 F -0.109 7.109 9 N -0.357 5.357 10 C 0.035 3.965 11 H 0.135 0.865 12 C -0.177 4.177 13 C -0.015 4.015 14 N -0.358 5.358 15 C 0.405 3.595 16 O -0.369 6.369 17 C -0.240 4.240 18 N -0.342 5.342 19 S 0.427 5.573 20 N -0.471 5.471 21 C 0.166 3.834 22 O -0.564 6.564 23 C -0.025 4.025 24 H 0.204 0.796 25 H 0.204 0.796 26 H 0.245 0.755 27 H 0.112 0.888 28 H 0.102 0.898 29 H 0.087 0.913 30 H 0.127 0.873 31 H 0.089 0.911 32 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 9.504 11.947 -17.334 23.098 hybrid contribution -0.313 2.023 0.733 2.174 sum 9.191 13.970 -16.601 23.563 Atomic orbital electron populations 1.91121 1.11714 1.85532 1.42795 1.20288 0.90328 0.84593 0.81149 1.31572 0.66911 0.57264 1.11128 1.99999 1.98873 1.98503 1.15477 1.99920 1.87195 1.97442 1.35600 1.99915 1.96328 1.95968 1.19849 1.99922 1.91395 1.97376 1.32827 1.99916 1.96948 1.91428 1.22588 1.45671 1.10694 1.03336 1.75999 1.22321 0.96915 0.80044 0.97174 0.86494 1.23208 0.99511 0.93612 1.01403 1.22447 1.00930 0.96120 0.81968 1.48267 1.71597 1.06384 1.09600 1.16755 0.77067 0.83755 0.81949 1.90840 1.45665 1.73193 1.27159 1.22769 1.13579 0.96606 0.91038 1.72276 1.17622 1.13355 1.30902 1.81534 1.60766 1.03823 1.11132 1.77571 1.42784 1.22198 1.04587 1.20840 0.85132 0.84760 0.92626 1.93955 1.64812 1.81722 1.15942 1.22230 1.02782 0.82106 0.95347 0.79565 0.79650 0.75465 0.88752 0.89755 0.91272 0.87302 0.91079 0.90421 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 814. 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 -4.85 12.15 5.55 0.07 -4.78 16 2 C 0.46 2.23 7.15 -10.98 -0.08 2.16 16 3 C 0.38 0.65 5.47 36.01 0.20 0.84 16 4 F -0.13 -2.21 16.66 2.25 0.04 -2.17 16 5 F -0.20 -2.45 15.87 2.25 0.04 -2.41 16 6 F -0.12 -1.64 13.72 2.25 0.03 -1.61 16 7 F -0.22 -2.52 15.88 2.25 0.04 -2.49 16 8 F -0.11 -1.56 13.70 2.25 0.03 -1.53 16 9 N -0.70 -1.92 5.11 -52.03 -0.27 -2.18 16 10 C 0.14 0.95 3.27 -66.09 -0.22 0.74 16 11 H 0.12 0.90 7.62 -51.93 -0.40 0.50 16 12 C -0.14 -0.82 6.71 -24.58 -0.16 -0.99 16 13 C 0.11 1.29 6.03 -2.53 -0.02 1.27 16 14 N -0.62 -10.06 3.33 -171.52 -0.57 -10.63 16 15 C 0.62 14.43 7.84 -12.48 -0.10 14.33 16 16 O -0.50 -13.70 16.05 -13.00 -0.21 -13.90 16 17 C -0.05 -1.20 6.62 -83.92 -0.56 -1.76 16 18 N -0.49 -10.31 8.03 24.03 0.19 -10.11 16 19 S 0.39 8.03 24.20 -107.50 -2.60 5.43 16 20 N -0.60 -16.58 12.18 28.50 0.35 -16.23 16 21 C 0.38 11.66 8.19 -17.49 -0.14 11.52 16 22 O -0.66 -23.54 17.64 -37.37 -0.66 -24.20 16 23 C 0.10 1.22 6.65 -2.90 -0.02 1.20 16 24 H 0.19 -0.60 7.65 -51.92 -0.40 -0.99 16 25 H 0.19 -0.74 7.65 -51.93 -0.40 -1.14 16 26 H 0.41 -0.70 8.54 -40.82 -0.35 -1.04 16 27 H 0.09 0.36 8.14 -51.93 -0.42 -0.07 16 28 H 0.08 0.37 8.01 -51.92 -0.42 -0.05 16 29 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 30 H 0.11 1.46 6.01 -51.93 -0.31 1.15 16 31 H 0.07 0.84 8.02 -51.93 -0.42 0.43 16 32 H 0.08 1.10 8.14 -51.93 -0.42 0.68 16 LS Contribution 310.37 15.07 4.68 4.68 Total: -1.00 -49.08 310.37 -3.90 -52.97 By element: Atomic # 1 Polarization: 3.81 SS G_CDS: -3.95 Total: -0.14 kcal Atomic # 6 Polarization: 30.40 SS G_CDS: -1.09 Total: 29.31 kcal Atomic # 7 Polarization: -38.85 SS G_CDS: -0.30 Total: -39.15 kcal Atomic # 8 Polarization: -42.08 SS G_CDS: -0.80 Total: -42.88 kcal Atomic # 9 Polarization: -10.39 SS G_CDS: 0.17 Total: -10.22 kcal Atomic # 16 Polarization: 8.03 SS G_CDS: -2.60 Total: 5.43 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -49.08 -3.90 -52.97 kcal The number of atoms in the molecule is 32 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. REAL300031876156.mol2 33 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 347.028 kcal (2) G-P(sol) polarization free energy of solvation -49.076 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.951 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.897 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.974 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.054 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.08 seconds