Wall clock time and date at job start Thu Jan 16 2020 19:23:54 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 C 2 2 C 1.53006 * 1 3 3 N 1.46506 * 112.94199 * 2 1 4 4 C 1.34772 * 120.00048 * 50.33011 * 3 2 1 5 5 O 1.21283 * 119.99761 * 0.02562 * 4 3 2 6 6 C 1.50692 * 120.00089 * 179.97438 * 4 3 2 7 Xx 1.81003 * 109.47242 * 180.02562 * 6 4 3 8 7 F 6.49549 * 83.67092 * 31.57571 * 2 1 3 9 8 F 1.60996 * 90.00044 * 135.00169 * 7 6 4 10 9 F 1.60996 * 89.99956 * 315.00169 * 7 6 4 11 10 F 1.60997 * 90.00000 * 225.00025 * 7 6 4 12 11 F 1.60997 * 89.99999 * 45.00025 * 7 6 4 13 12 C 1.53941 * 113.74217 * 131.73286 * 2 1 3 14 13 N 1.47582 * 86.11614 * 137.95608 * 13 2 1 15 14 C 1.34771 * 134.49141 * 155.36132 * 14 13 2 16 15 O 1.21597 * 120.00433 * 359.97438 * 15 14 13 17 16 C 1.47520 * 119.99859 * 179.97438 * 15 14 13 18 17 N 1.31165 * 122.57796 * 0.28728 * 17 15 14 19 18 S 1.56198 * 108.93669 * 179.97438 * 18 17 15 20 19 N 1.69343 * 97.39588 * 0.02562 * 19 18 17 21 20 C 1.30921 * 106.29927 * 359.75310 * 20 19 18 22 21 O 1.35793 * 123.73559 * 179.97438 * 21 20 19 23 22 C 1.47577 * 91.01350 * 335.35883 * 14 13 2 24 23 H 1.09001 * 109.47002 * 191.58957 * 1 2 3 25 24 H 1.08993 * 109.46955 * 311.59394 * 1 2 3 26 25 H 1.09000 * 109.47050 * 71.59223 * 1 2 3 27 26 H 0.96994 * 119.99431 * 230.33591 * 3 2 1 28 27 H 1.08997 * 109.47383 * 300.00423 * 6 4 3 29 28 H 1.08994 * 109.47124 * 60.00667 * 6 4 3 30 29 H 1.09000 * 113.77112 * 252.25789 * 13 2 1 31 30 H 1.08998 * 113.76729 * 23.65368 * 13 2 1 32 31 H 1.09007 * 113.77291 * 270.34146 * 23 14 13 33 32 H 1.09005 * 113.77017 * 138.94679 * 23 14 13 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 7 2.1011 1.3492 0.0000 4 6 1.6777 2.2602 0.8984 5 8 0.8242 1.9629 1.7072 6 6 2.2655 3.6477 0.8988 7 9 0.8140 5.5001 3.3805 8 9 2.9465 5.1797 2.6473 9 9 0.0493 4.0759 1.7781 10 9 1.3327 5.8637 1.1943 11 9 1.6632 3.3919 3.2312 12 6 2.1499 -0.9380 1.0516 13 7 3.1105 -1.3199 -0.0017 14 6 4.3623 -1.8193 -0.0022 15 8 4.9272 -2.0455 1.0505 16 6 5.0472 -2.0915 -1.2801 17 7 4.4881 -1.8615 -2.4441 18 16 5.4887 -2.2611 -3.5750 19 7 6.7541 -2.7762 -2.5744 20 6 6.3408 -2.6085 -1.3435 21 8 7.0859 -2.9125 -0.2497 22 6 2.1499 -0.9354 -1.0539 23 1 -0.3633 -1.0067 0.2065 24 1 -0.3633 0.6822 0.7685 25 1 -0.3633 0.3245 -0.9751 26 1 2.7839 1.5867 -0.6467 27 1 3.3400 3.5871 1.0716 28 1 2.0787 4.1217 -0.0648 29 1 2.6050 -0.4152 1.8928 30 1 1.4903 -1.7492 1.3598 31 1 1.4903 -1.7459 -1.3642 32 1 2.6051 -0.4105 -1.8939 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 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 REAL300033198711.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:23:54 Heat of formation + Delta-G solvation = 323.125058 kcal Electronic energy + Delta-G solvation = -31580.585240 eV Core-core repulsion = 25908.566511 eV Total energy + Delta-G solvation = -5672.018729 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 30.48 seconds Orbital eigenvalues (eV) -43.23375 -43.04841 -42.77185 -42.66008 -42.41620 -41.48400 -39.76821 -38.55261 -36.99423 -34.68782 -32.76197 -31.72090 -30.08949 -29.57381 -27.36042 -26.56943 -24.70273 -22.28796 -20.62350 -19.81234 -18.70016 -18.48075 -17.78930 -16.97321 -16.65696 -16.25676 -15.60333 -15.49504 -14.93581 -14.56446 -14.16589 -13.97105 -13.86873 -13.52917 -13.43372 -13.14547 -13.10947 -13.01654 -12.91723 -12.83351 -12.79034 -12.73208 -12.58265 -12.55367 -12.38429 -12.24183 -12.19920 -12.11538 -11.53953 -11.40624 -11.09584 -10.63402 -10.55081 -10.50082 -10.49740 -10.01960 -9.98240 -9.43090 -9.11909 -8.63808 -8.55279 -7.56670 -6.50112 -4.00174 -3.46879 -2.57474 1.27604 1.38780 1.56233 2.50417 2.92380 3.11296 3.18072 3.27196 3.27875 3.40682 3.75851 4.36765 4.45630 4.63645 4.88013 5.07748 5.27612 5.33572 5.38103 5.45948 5.54209 5.78841 5.86392 5.90021 6.13008 6.36122 6.60873 6.96391 7.78460 8.35119 8.71241 9.30837 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.017523 B = 0.003002 C = 0.002930 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.480597 B = 9325.557631 C = 9555.202544 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C 0.134 3.866 3 N -0.682 5.682 4 C 0.468 3.532 5 O -0.446 6.446 6 C 0.387 3.613 7 F -0.146 7.146 8 F -0.204 7.204 9 F -0.130 7.130 10 F -0.217 7.217 11 F -0.116 7.116 12 C 0.108 3.892 13 N -0.646 5.646 14 C 0.628 3.372 15 O -0.494 6.494 16 C -0.049 4.049 17 N -0.497 5.497 18 S 0.392 5.608 19 N -0.596 5.596 20 C 0.383 3.617 21 O -0.657 6.657 22 C 0.127 3.873 23 H 0.078 0.922 24 H 0.090 0.910 25 H 0.067 0.933 26 H 0.413 0.587 27 H 0.191 0.809 28 H 0.190 0.810 29 H 0.085 0.915 30 H 0.097 0.903 31 H 0.102 0.898 32 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.416 10.763 -5.909 18.936 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 -0.219 4.219 2 C 0.048 3.952 3 N -0.336 5.336 4 C 0.249 3.751 5 O -0.318 6.318 6 C 0.341 3.659 7 F -0.146 7.146 8 F -0.202 7.202 9 F -0.129 7.129 10 F -0.215 7.215 11 F -0.114 7.114 12 C -0.015 4.015 13 N -0.386 5.386 14 C 0.413 3.587 15 O -0.365 6.365 16 C -0.241 4.241 17 N -0.344 5.344 18 S 0.432 5.568 19 N -0.472 5.472 20 C 0.166 3.834 21 O -0.564 6.564 22 C 0.003 3.997 23 H 0.097 0.903 24 H 0.109 0.891 25 H 0.086 0.914 26 H 0.250 0.750 27 H 0.208 0.792 28 H 0.207 0.793 29 H 0.104 0.896 30 H 0.115 0.885 31 H 0.120 0.880 32 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -14.235 10.176 -6.216 18.569 hybrid contribution 0.037 0.549 1.733 1.818 sum -14.198 10.726 -4.483 18.350 Atomic orbital electron populations 1.22116 0.91035 1.04654 1.04069 1.22249 0.94444 0.79366 0.99093 1.45398 1.42885 1.10755 1.34581 1.20242 0.85356 0.85595 0.83874 1.90980 1.28352 1.77242 1.35196 1.31306 0.91095 0.79474 0.64074 1.99999 1.80684 1.34974 1.98893 1.99924 1.52877 1.72485 1.94902 1.99918 1.72953 1.41407 1.98590 1.99922 1.85417 1.57382 1.78791 1.99921 1.93439 1.23373 1.94665 1.23529 0.89239 0.95738 0.93020 1.49846 1.12636 1.67144 1.08956 1.16733 0.78623 0.75966 0.87358 1.90857 1.64227 1.49707 1.31668 1.22781 0.97900 1.12814 0.90642 1.72140 1.35660 1.20727 1.05904 1.81543 1.00750 1.53299 1.21245 1.77585 1.21926 1.41922 1.05745 1.20863 0.87631 0.85071 0.89870 1.93963 1.62761 1.67927 1.31719 1.23387 0.88928 0.95080 0.92339 0.90279 0.89097 0.91386 0.74977 0.79228 0.79285 0.89632 0.88459 0.87969 0.88373 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 791. 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 -0.16 -1.03 9.12 37.16 0.34 -0.69 16 2 C 0.13 1.02 1.23 -134.04 -0.16 0.86 16 3 N -0.68 -3.49 5.34 -49.08 -0.26 -3.75 16 4 C 0.47 2.89 6.92 -10.99 -0.08 2.81 16 5 O -0.45 -4.78 10.07 5.55 0.06 -4.73 16 6 C 0.39 1.34 5.47 36.00 0.20 1.54 16 7 F -0.15 -2.66 16.66 2.25 0.04 -2.62 16 8 F -0.20 -2.78 15.88 2.25 0.04 -2.74 16 9 F -0.13 -1.81 13.71 2.25 0.03 -1.78 16 10 F -0.22 -2.79 15.87 2.25 0.04 -2.76 16 11 F -0.12 -1.72 13.71 2.25 0.03 -1.69 16 12 C 0.11 1.23 8.19 -2.98 -0.02 1.21 16 13 N -0.65 -9.60 3.61 -179.42 -0.65 -10.25 16 14 C 0.63 13.80 8.04 -12.48 -0.10 13.70 16 15 O -0.49 -13.18 16.45 -13.01 -0.21 -13.39 16 16 C -0.05 -1.17 6.68 -83.92 -0.56 -1.73 16 17 N -0.50 -9.69 9.33 24.02 0.22 -9.46 16 18 S 0.39 7.70 24.20 -107.50 -2.60 5.10 16 19 N -0.60 -16.01 12.18 28.50 0.35 -15.67 16 20 C 0.38 11.23 8.19 -17.49 -0.14 11.09 16 21 O -0.66 -22.96 17.64 -37.38 -0.66 -23.62 16 22 C 0.13 1.22 7.01 -2.98 -0.02 1.19 16 23 H 0.08 0.46 7.94 -51.93 -0.41 0.05 16 24 H 0.09 0.77 5.55 -51.93 -0.29 0.48 16 25 H 0.07 0.34 8.14 -51.93 -0.42 -0.08 16 26 H 0.41 0.96 8.63 -40.82 -0.35 0.61 16 27 H 0.19 -0.13 7.65 -51.93 -0.40 -0.53 16 28 H 0.19 -0.42 7.65 -51.93 -0.40 -0.82 16 29 H 0.09 1.08 8.14 -51.93 -0.42 0.66 16 30 H 0.10 0.98 7.96 -51.93 -0.41 0.57 16 31 H 0.10 0.87 8.10 -51.93 -0.42 0.45 16 32 H 0.10 0.91 7.28 -51.93 -0.38 0.53 16 LS Contribution 312.51 15.07 4.71 4.71 Total: -1.00 -47.43 312.51 -3.33 -50.76 By element: Atomic # 1 Polarization: 5.82 SS G_CDS: -3.90 Total: 1.92 kcal Atomic # 6 Polarization: 30.53 SS G_CDS: -0.55 Total: 29.97 kcal Atomic # 7 Polarization: -38.79 SS G_CDS: -0.34 Total: -39.13 kcal Atomic # 8 Polarization: -40.92 SS G_CDS: -0.82 Total: -41.74 kcal Atomic # 9 Polarization: -11.76 SS G_CDS: 0.17 Total: -11.59 kcal Atomic # 16 Polarization: 7.70 SS G_CDS: -2.60 Total: 5.10 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -47.43 -3.33 -50.76 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. REAL300033198711.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 373.885 kcal (2) G-P(sol) polarization free energy of solvation -47.425 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 326.460 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.335 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.760 kcal (6) G-S(sol) free energy of system = (1) + (5) 323.125 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.48 seconds