Wall clock time and date at job start Wed Jan 15 2020 12:28:36 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 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47416 * 125.65012 * 180.30958 * 10 2 1 12 11 C 1.54903 * 104.83346 * 155.84042 * 11 10 2 13 12 C 1.55154 * 101.58428 * 37.00829 * 12 11 10 14 13 N 1.46497 * 110.72300 * 206.13838 * 13 12 11 15 14 C 1.34771 * 120.00407 * 273.54616 * 14 13 12 16 15 O 1.21599 * 119.99700 * 359.97438 * 15 14 13 17 16 C 1.47508 * 120.00584 * 179.97438 * 15 14 13 18 17 N 1.31168 * 122.57854 * 0.29565 * 17 15 14 19 18 S 1.56198 * 108.93894 * 179.97438 * 18 17 15 20 19 N 1.69343 * 97.39816 * 359.97438 * 19 18 17 21 20 C 1.30926 * 106.29713 * 359.75057 * 20 19 18 22 21 O 1.35792 * 123.73860 * 180.02562 * 21 20 19 23 22 C 1.47019 * 125.64379 * 0.02562 * 10 2 1 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 1.09010 * 110.36847 * 274.67760 * 11 10 2 27 26 H 1.09001 * 110.36786 * 36.99798 * 11 10 2 28 27 H 1.09005 * 111.01231 * 155.08596 * 12 11 10 29 28 H 1.09002 * 111.00168 * 278.93652 * 12 11 10 30 29 H 1.08995 * 110.72452 * 83.04097 * 13 12 11 31 30 H 0.97002 * 119.99959 * 93.54574 * 14 13 12 32 31 H 1.09002 * 110.15959 * 300.53541 * 23 10 2 33 32 H 1.08997 * 109.60812 * 61.69658 * 23 10 2 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 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3538 -1.3121 0.0129 11 6 3.6112 -2.7094 0.6300 12 6 2.4340 -3.5314 0.0419 13 7 2.0999 -4.6576 0.9172 14 6 2.7556 -5.8281 0.7894 15 8 3.6243 -5.9494 -0.0528 16 6 2.4197 -6.9619 1.6710 17 7 1.4885 -6.8888 2.5920 18 16 1.3990 -8.2611 3.3326 19 7 2.6134 -9.0582 2.4622 20 6 3.0628 -8.1963 1.5850 21 8 4.0516 -8.4711 0.6959 22 6 1.2806 -2.5065 0.0117 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 3.7443 -1.2687 -1.0040 26 1 3.8087 -0.5360 0.6283 27 1 4.5701 -3.1109 0.3021 28 1 3.5565 -2.6721 1.7180 29 1 2.6723 -3.8826 -0.9620 30 1 1.4067 -4.5609 1.5888 31 1 0.6517 -2.6303 0.8933 32 1 0.6866 -2.6432 -0.8920 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 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 REAL300031828563.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 12:28:36 Heat of formation + Delta-G solvation = 284.814250 kcal Electronic energy + Delta-G solvation = -30641.992360 eV Core-core repulsion = 24968.312349 eV Total energy + Delta-G solvation = -5673.680010 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 16.46 seconds Orbital eigenvalues (eV) -43.32354 -43.15172 -42.85941 -42.76340 -42.52682 -41.17130 -39.67704 -38.42344 -37.28880 -34.51537 -32.72136 -31.78633 -30.65256 -30.02134 -28.62862 -25.53889 -24.13486 -21.94627 -20.66324 -20.31575 -19.07345 -18.47126 -17.87061 -17.45325 -16.88064 -16.50622 -16.11455 -15.12140 -14.86981 -14.57995 -14.22270 -13.97573 -13.89142 -13.81251 -13.60413 -13.52695 -13.34567 -13.23827 -13.10400 -13.03917 -12.91091 -12.85171 -12.69640 -12.64055 -12.50842 -12.34821 -12.29910 -11.99866 -11.50589 -11.47251 -11.41200 -10.86334 -10.71078 -10.51239 -10.45823 -10.09788 -9.72506 -9.51027 -9.09934 -8.98323 -8.54426 -7.53548 -6.46733 -4.10226 -3.56636 -2.68234 1.20384 1.36357 1.43048 2.58382 2.71744 3.01448 3.12254 3.21333 3.36789 3.40585 3.78511 3.99297 4.38072 4.51094 4.55808 4.64797 4.71131 5.03563 5.15353 5.25962 5.48990 5.61718 5.80376 6.00984 6.18656 6.53666 6.62844 6.74860 7.70063 8.40180 8.70226 9.33931 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.025644 B = 0.002267 C = 0.002172 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1091.625796 B =12350.701500 C =12888.106800 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.452 6.452 2 C 0.479 3.521 3 C 0.392 3.608 4 F -0.142 7.142 5 F -0.124 7.124 6 F -0.211 7.211 7 F -0.213 7.213 8 F -0.123 7.123 9 N -0.601 5.601 10 C 0.075 3.925 11 C -0.146 4.146 12 C 0.142 3.858 13 N -0.724 5.724 14 C 0.612 3.388 15 O -0.499 6.499 16 C -0.057 4.057 17 N -0.499 5.499 18 S 0.401 5.599 19 N -0.598 5.598 20 C 0.384 3.616 21 O -0.658 6.658 22 C 0.107 3.893 23 H 0.189 0.811 24 H 0.190 0.810 25 H 0.095 0.905 26 H 0.086 0.914 27 H 0.104 0.896 28 H 0.089 0.911 29 H 0.112 0.888 30 H 0.407 0.593 31 H 0.089 0.911 32 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.079 18.485 -0.947 18.509 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 -0.324 6.324 2 C 0.263 3.737 3 C 0.346 3.654 4 F -0.142 7.142 5 F -0.122 7.122 6 F -0.209 7.209 7 F -0.211 7.211 8 F -0.121 7.121 9 N -0.337 5.337 10 C -0.046 4.046 11 C -0.185 4.185 12 C 0.035 3.965 13 N -0.381 5.381 14 C 0.394 3.606 15 O -0.370 6.370 16 C -0.249 4.249 17 N -0.347 5.347 18 S 0.441 5.559 19 N -0.473 5.473 20 C 0.167 3.833 21 O -0.566 6.566 22 C -0.014 4.014 23 H 0.206 0.794 24 H 0.207 0.793 25 H 0.114 0.886 26 H 0.104 0.896 27 H 0.123 0.877 28 H 0.107 0.893 29 H 0.130 0.870 30 H 0.243 0.757 31 H 0.107 0.893 32 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -0.670 17.602 -0.504 17.622 hybrid contribution -0.010 1.435 -0.747 1.618 sum -0.680 19.038 -1.251 19.091 Atomic orbital electron populations 1.91060 1.11850 1.84400 1.45047 1.19726 0.89370 0.83543 0.81095 1.31244 0.64925 0.57854 1.11396 1.99999 1.66440 1.47744 1.99977 1.99920 1.75186 1.41232 1.95859 1.99923 1.47277 1.79335 1.94354 1.99923 1.47302 1.79571 1.94314 1.99920 1.74899 1.41349 1.95970 1.48309 1.08762 1.04101 1.72576 1.22919 0.78250 1.00415 1.03043 1.23319 1.01142 0.92006 1.02035 1.21775 0.92271 0.85699 0.96770 1.45808 1.42169 1.11224 1.38875 1.17023 0.80875 0.80334 0.82363 1.90818 1.30396 1.81808 1.33952 1.22792 1.01243 0.99581 1.01317 1.72067 1.20924 1.29813 1.11854 1.81537 1.37898 0.96010 1.40450 1.77560 1.20598 1.27565 1.21598 1.20852 0.89518 0.84846 0.88117 1.93947 1.33689 1.86401 1.42522 1.22383 0.96113 0.78247 1.04687 0.79363 0.79266 0.88642 0.89574 0.87739 0.89276 0.86980 0.75712 0.89283 0.88990 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 375. 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 -5.17 12.79 5.55 0.07 -5.10 16 2 C 0.48 2.83 7.17 -10.98 -0.08 2.75 16 3 C 0.39 1.07 4.48 36.01 0.16 1.23 16 4 F -0.14 -2.48 16.66 2.25 0.04 -2.44 16 5 F -0.12 -1.74 13.70 2.25 0.03 -1.71 16 6 F -0.21 -2.54 15.88 2.25 0.04 -2.51 16 7 F -0.21 -2.60 15.87 2.25 0.04 -2.56 16 8 F -0.12 -1.72 13.72 2.25 0.03 -1.69 16 9 N -0.60 -2.65 3.33 -170.53 -0.57 -3.22 16 10 C 0.08 0.13 6.69 -2.54 -0.02 0.11 16 11 C -0.15 -0.91 6.76 -24.59 -0.17 -1.07 16 12 C 0.14 1.30 3.25 -66.10 -0.21 1.08 16 13 N -0.72 -9.98 5.20 -53.08 -0.28 -10.26 16 14 C 0.61 12.69 7.80 -12.48 -0.10 12.59 16 15 O -0.50 -12.03 15.45 -13.01 -0.20 -12.23 16 16 C -0.06 -1.38 6.69 -83.92 -0.56 -1.95 16 17 N -0.50 -10.44 10.83 24.03 0.26 -10.18 16 18 S 0.40 8.35 24.20 -107.50 -2.60 5.75 16 19 N -0.60 -16.34 12.18 28.50 0.35 -15.99 16 20 C 0.38 11.31 8.19 -17.49 -0.14 11.16 16 21 O -0.66 -22.70 17.64 -37.38 -0.66 -23.36 16 22 C 0.11 0.74 6.61 -3.07 -0.02 0.72 16 23 H 0.19 -0.45 7.34 -51.92 -0.38 -0.83 16 24 H 0.19 -0.49 7.65 -51.93 -0.40 -0.89 16 25 H 0.10 -0.01 8.14 -51.92 -0.42 -0.43 16 26 H 0.09 -0.18 7.47 -51.93 -0.39 -0.57 16 27 H 0.10 0.76 8.14 -51.93 -0.42 0.34 16 28 H 0.09 0.59 8.14 -51.93 -0.42 0.16 16 29 H 0.11 1.15 7.69 -51.93 -0.40 0.75 16 30 H 0.41 5.11 7.79 -40.82 -0.32 4.79 16 31 H 0.09 0.67 7.67 -51.93 -0.40 0.27 16 32 H 0.09 0.65 8.14 -51.93 -0.42 0.23 16 LS Contribution 313.26 15.07 4.72 4.72 Total: -1.00 -46.50 313.26 -3.85 -50.35 By element: Atomic # 1 Polarization: 7.79 SS G_CDS: -3.97 Total: 3.82 kcal Atomic # 6 Polarization: 27.77 SS G_CDS: -1.14 Total: 26.63 kcal Atomic # 7 Polarization: -39.42 SS G_CDS: -0.24 Total: -39.66 kcal Atomic # 8 Polarization: -39.90 SS G_CDS: -0.79 Total: -40.69 kcal Atomic # 9 Polarization: -11.09 SS G_CDS: 0.17 Total: -10.92 kcal Atomic # 16 Polarization: 8.35 SS G_CDS: -2.60 Total: 5.75 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -46.50 -3.85 -50.35 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. REAL300031828563.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 335.163 kcal (2) G-P(sol) polarization free energy of solvation -46.502 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.661 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.846 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.349 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.814 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.46 seconds