Wall clock time and date at job start Thu Jan 16 2020 20:14:27 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 C 1.54907 * 110.36627 * 2 1 4 4 C 1.55159 * 101.58044 * 155.84926 * 3 2 1 5 5 N 1.46495 * 110.72234 * 206.13727 * 4 3 2 6 6 C 1.34780 * 120.00015 * 205.00587 * 5 4 3 7 7 O 1.21279 * 120.00040 * 359.97438 * 6 5 4 8 8 C 1.50701 * 119.99789 * 179.97438 * 6 5 4 9 Xx 1.81003 * 109.47019 * 179.97438 * 8 6 5 10 9 F 8.88703 * 148.65543 * 28.58796 * 2 1 3 11 10 F 1.60999 * 90.00004 * 135.00015 * 9 8 6 12 11 F 1.60999 * 89.99996 * 315.00015 * 9 8 6 13 12 F 1.61000 * 90.00173 * 224.99966 * 9 8 6 14 13 F 1.61000 * 89.99827 * 44.99966 * 9 8 6 15 14 C 1.54330 * 102.94183 * 324.50133 * 4 3 2 16 15 N 1.47019 * 107.27204 * 22.18940 * 15 4 3 17 16 C 1.34777 * 125.64834 * 181.09416 * 16 15 4 18 17 O 1.21591 * 119.99958 * 179.97438 * 17 16 15 19 18 C 1.47513 * 120.00001 * 359.97438 * 17 16 15 20 19 N 1.31176 * 122.57615 * 0.29329 * 19 17 16 21 20 S 1.56191 * 108.93083 * 179.97438 * 20 19 17 22 21 N 1.69337 * 97.40425 * 359.97438 * 21 20 19 23 22 C 1.30921 * 106.29535 * 359.75292 * 22 21 20 24 23 O 1.35800 * 123.73883 * 180.02562 * 23 22 21 25 24 H 1.09001 * 109.47002 * 303.13175 * 1 2 3 26 25 H 1.08993 * 109.46955 * 63.13612 * 1 2 3 27 26 H 1.09000 * 109.47050 * 183.13441 * 1 2 3 28 27 H 1.09000 * 110.32287 * 237.64541 * 2 1 3 29 28 H 1.08997 * 111.00446 * 273.92636 * 3 2 1 30 29 H 1.09002 * 111.00167 * 37.78035 * 3 2 1 31 30 H 1.09000 * 110.72175 * 83.03869 * 4 3 2 32 31 H 0.97003 * 119.99943 * 24.99387 * 5 4 3 33 32 H 1.08992 * 109.47264 * 299.99605 * 8 6 5 34 33 H 1.09006 * 109.46912 * 59.99781 * 8 6 5 35 34 H 1.09000 * 109.87979 * 141.61308 * 15 4 3 36 35 H 1.08999 * 109.88083 * 262.77042 * 15 4 3 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 2.0692 1.4522 0.0000 4 6 3.4778 1.2615 0.6219 5 7 3.9251 2.4919 1.2794 6 6 5.2421 2.7332 1.4335 7 8 6.0570 1.9315 1.0283 8 6 5.7021 3.9991 2.1094 9 9 9.1201 4.0593 2.2121 10 9 7.4986 5.5681 1.6862 11 9 7.5235 2.4934 2.6421 12 9 7.4562 4.5080 3.7008 13 9 7.5659 3.5535 0.6275 14 6 3.2494 0.1408 1.6580 15 7 2.0431 -0.5931 1.2484 16 6 1.4965 -1.6351 1.9056 17 8 0.4928 -2.1678 1.4730 18 6 2.1160 -2.1292 3.1498 19 7 3.1951 -1.5893 3.6644 20 16 3.5713 -2.3562 4.9720 21 7 2.3017 -3.4764 4.9409 22 6 1.5956 -3.2018 3.8732 23 8 0.4845 -3.8909 3.5060 24 1 -0.3633 0.5617 0.8606 25 1 -0.3633 0.4643 -0.9167 26 1 -0.3633 -1.0261 0.0562 27 1 1.9086 -0.5470 -0.8635 28 1 2.1398 1.8427 -1.0152 29 1 1.4511 2.0984 0.6234 30 1 4.1952 0.9487 -0.1368 31 1 3.2733 3.1330 1.6037 32 1 5.3401 4.8618 1.5501 33 1 5.3075 4.0328 3.1250 34 1 4.1066 -0.5325 1.6708 35 1 3.1015 0.5747 2.6469 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 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 REAL300034081444.mol2 36 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 20:14:27 Heat of formation + Delta-G solvation = 292.590672 kcal Electronic energy + Delta-G solvation = -33689.777552 eV Core-core repulsion = 27860.897134 eV Total energy + Delta-G solvation = -5828.880419 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 27.06 seconds Orbital eigenvalues (eV) -43.57853 -43.47749 -42.78738 -42.64309 -42.20261 -40.95671 -39.84493 -38.26327 -36.90456 -35.02890 -32.80113 -31.56952 -31.49611 -29.82810 -29.05061 -26.11663 -25.25562 -22.87688 -21.66818 -21.49986 -19.56522 -18.45839 -18.36155 -17.63814 -17.18694 -16.68242 -16.29732 -15.97036 -15.05332 -14.73108 -14.40348 -14.31661 -13.99988 -13.91087 -13.86165 -13.75310 -13.63363 -13.36333 -13.23714 -13.06566 -12.99660 -12.77548 -12.67733 -12.45511 -12.38977 -12.32050 -12.17333 -12.03276 -11.97447 -11.77191 -11.42721 -11.30585 -11.21669 -11.10379 -10.96440 -10.76555 -10.36877 -10.27755 -10.05107 -9.96475 -9.19131 -8.92669 -8.46834 -8.36200 -7.45206 -6.38103 -4.00744 -3.77544 -2.37553 1.36975 1.52864 1.68328 2.64871 3.10778 3.29104 3.33170 3.41247 3.47953 3.51460 4.03098 4.28942 4.51861 4.64391 4.83350 5.01728 5.23848 5.25731 5.35180 5.53772 5.63395 5.71044 5.85701 5.94830 6.07697 6.09806 6.31921 6.38380 6.71271 6.80501 7.00590 7.77759 8.47491 8.84315 9.41998 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.012758 B = 0.003204 C = 0.002679 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2194.096100 B = 8735.769125 C =10450.454329 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.140 3.860 3 C -0.134 4.134 4 C 0.132 3.868 5 N -0.697 5.697 6 C 0.466 3.534 7 O -0.448 6.448 8 C 0.356 3.644 9 F 0.000 7.000 10 F -0.297 7.297 11 F -0.181 7.181 12 F -0.199 7.199 13 F -0.078 7.078 14 C 0.110 3.890 15 N -0.617 5.617 16 C 0.624 3.376 17 O -0.494 6.494 18 C -0.053 4.053 19 N -0.494 5.494 20 S 0.389 5.611 21 N -0.597 5.597 22 C 0.385 3.615 23 O -0.659 6.659 24 H 0.055 0.945 25 H 0.058 0.942 26 H 0.094 0.906 27 H 0.078 0.922 28 H 0.093 0.907 29 H 0.086 0.914 30 H 0.117 0.883 31 H 0.410 0.590 32 H 0.183 0.817 33 H 0.177 0.823 34 H 0.082 0.918 35 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.621 21.871 -7.818 23.682 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 -0.224 4.224 2 C 0.036 3.964 3 C -0.172 4.172 4 C 0.029 3.971 5 N -0.351 5.351 6 C 0.248 3.752 7 O -0.319 6.319 8 C 0.308 3.692 9 F 0.000 7.000 10 F -0.294 7.294 11 F -0.177 7.177 12 F -0.198 7.198 13 F -0.077 7.077 14 C -0.015 4.015 15 N -0.356 5.356 16 C 0.409 3.591 17 O -0.366 6.366 18 C -0.245 4.245 19 N -0.341 5.341 20 S 0.429 5.571 21 N -0.473 5.473 22 C 0.167 3.833 23 O -0.566 6.566 24 H 0.074 0.926 25 H 0.077 0.923 26 H 0.112 0.888 27 H 0.096 0.904 28 H 0.112 0.888 29 H 0.104 0.896 30 H 0.134 0.866 31 H 0.246 0.754 32 H 0.200 0.800 33 H 0.194 0.806 34 H 0.100 0.900 35 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 5.571 20.747 -7.162 22.644 hybrid contribution -0.497 0.445 -0.743 0.999 sum 5.074 21.192 -7.906 23.180 Atomic orbital electron populations 1.22189 0.93338 1.05677 1.01152 1.21780 0.95867 0.91015 0.87693 1.23228 0.93896 0.97799 1.02293 1.22411 0.97062 0.82657 0.94986 1.45641 1.04121 1.24127 1.61208 1.20324 0.84392 0.88223 0.82289 1.91069 1.50804 1.44648 1.45372 1.30932 0.30064 1.00649 1.07586 1.99968 1.27867 1.95455 1.76725 1.99926 1.97202 1.41266 1.91032 1.99919 1.96927 1.77757 1.43109 1.99916 1.44588 1.97979 1.77320 1.99948 1.97105 1.20810 1.89868 1.22272 0.89021 0.93091 0.97151 1.48279 1.28390 1.33196 1.25693 1.16691 0.82812 0.77907 0.81665 1.90760 1.23743 1.55989 1.66075 1.22825 0.96889 1.02969 1.01825 1.72294 1.16995 1.30476 1.14294 1.81576 1.35036 1.20368 1.20086 1.77552 1.13142 1.27757 1.28838 1.20840 0.90606 0.87123 0.84741 1.93945 1.24068 1.60544 1.78068 0.92596 0.92272 0.88754 0.90396 0.88824 0.89555 0.86556 0.75433 0.79964 0.80590 0.89973 0.90318 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 542. 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 -0.17 -2.08 8.71 37.16 0.32 -1.76 16 2 C 0.14 1.63 3.77 -66.42 -0.25 1.38 16 3 C -0.13 -0.85 6.13 -24.58 -0.15 -1.00 16 4 C 0.13 1.01 3.32 -66.09 -0.22 0.79 16 5 N -0.70 -2.65 5.10 -52.03 -0.27 -2.92 16 6 C 0.47 2.81 7.15 -10.98 -0.08 2.73 16 7 O -0.45 -5.27 12.11 5.56 0.07 -5.20 16 8 C 0.36 1.11 5.47 36.01 0.20 1.30 16 9 F 0.00 0.00 16.66 2.25 0.04 0.03 16 10 F -0.30 -3.73 15.87 2.25 0.04 -3.69 16 11 F -0.18 -2.70 13.71 2.25 0.03 -2.67 16 12 F -0.20 -2.54 15.88 2.25 0.04 -2.50 16 13 F -0.08 -1.03 13.71 2.25 0.03 -1.00 16 14 C 0.11 1.43 5.21 -3.06 -0.02 1.41 16 15 N -0.62 -10.02 3.24 -164.27 -0.53 -10.55 16 16 C 0.62 14.33 7.62 -12.48 -0.10 14.23 16 17 O -0.49 -12.94 13.37 -13.00 -0.17 -13.11 16 18 C -0.05 -1.36 6.62 -83.92 -0.56 -1.91 16 19 N -0.49 -10.82 8.35 24.01 0.20 -10.62 16 20 S 0.39 8.54 24.20 -107.50 -2.60 5.94 16 21 N -0.60 -16.98 12.18 28.49 0.35 -16.63 16 22 C 0.38 11.78 8.19 -17.49 -0.14 11.64 16 23 O -0.66 -23.53 17.64 -37.40 -0.66 -24.19 16 24 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 25 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 26 H 0.09 1.59 5.88 -51.93 -0.31 1.28 16 27 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 28 H 0.09 0.38 8.14 -51.93 -0.42 -0.04 16 29 H 0.09 0.42 7.92 -51.93 -0.41 0.01 16 30 H 0.12 0.98 7.55 -51.93 -0.39 0.59 16 31 H 0.41 -0.21 8.56 -40.82 -0.35 -0.56 16 32 H 0.18 -0.42 7.65 -51.93 -0.40 -0.82 16 33 H 0.18 -0.21 7.65 -51.93 -0.40 -0.61 16 34 H 0.08 1.28 7.64 -51.93 -0.40 0.89 16 35 H 0.08 1.05 7.39 -51.93 -0.38 0.67 16 LS Contribution 327.02 15.07 4.93 4.93 Total: -1.00 -46.85 327.02 -4.23 -51.08 By element: Atomic # 1 Polarization: 7.00 SS G_CDS: -4.72 Total: 2.28 kcal Atomic # 6 Polarization: 29.82 SS G_CDS: -0.99 Total: 28.83 kcal Atomic # 7 Polarization: -40.47 SS G_CDS: -0.25 Total: -40.73 kcal Atomic # 8 Polarization: -41.74 SS G_CDS: -0.77 Total: -42.51 kcal Atomic # 9 Polarization: -9.99 SS G_CDS: 0.17 Total: -9.82 kcal Atomic # 16 Polarization: 8.54 SS G_CDS: -2.60 Total: 5.94 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -46.85 -4.23 -51.08 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. REAL300034081444.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 343.674 kcal (2) G-P(sol) polarization free energy of solvation -46.851 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 296.824 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.233 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.084 kcal (6) G-S(sol) free energy of system = (1) + (5) 292.591 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.06 seconds