Wall clock time and date at job start Tue Jan 14 2020 12:55:35 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 1.21925 * 1 3 3 O 1.21922 * 120.00100 * 2 1 4 4 C 1.50699 * 119.99327 * 179.72236 * 2 1 3 5 5 C 1.50698 * 109.47679 * 0.02562 * 4 2 1 6 6 C 1.38254 * 119.96401 * 270.27311 * 5 4 2 7 7 C 1.38303 * 120.14395 * 179.97438 * 6 5 4 8 8 C 1.38098 * 120.06840 * 0.02562 * 7 6 5 9 9 C 1.38896 * 119.92575 * 359.97438 * 8 7 6 10 10 N 1.39940 * 120.06575 * 180.02562 * 9 8 7 11 11 C 1.34772 * 120.00030 * 33.11272 * 10 9 8 12 12 O 1.21591 * 120.00298 * 5.17659 * 11 10 9 13 13 N 1.34779 * 119.99940 * 185.18174 * 11 10 9 14 14 C 1.39940 * 120.00127 * 185.17892 * 13 11 10 15 15 C 1.38850 * 120.06738 * 33.18327 * 14 13 11 16 16 C 1.38136 * 119.92586 * 179.97438 * 15 14 13 17 17 C 1.38263 * 120.07094 * 0.02562 * 16 15 14 18 18 C 1.38305 * 120.13977 * 0.02562 * 17 16 15 19 Xx 1.80997 * 119.96142 * 179.97438 * 18 17 16 20 19 F 8.90233 * 151.22319 * 191.05690 * 10 1 2 21 20 F 1.60996 * 90.00304 * 314.99478 * 19 18 17 22 21 F 1.61004 * 89.99962 * 134.99815 * 19 18 17 23 22 F 1.61002 * 90.00308 * 44.99809 * 19 18 17 24 23 F 1.61001 * 89.99724 * 224.99309 * 19 18 17 25 24 C 1.38094 * 120.07018 * 359.69559 * 18 17 16 26 25 C 1.38137 * 119.96400 * 89.99577 * 5 4 2 27 26 H 1.09009 * 109.46977 * 120.00461 * 4 2 1 28 27 H 1.08997 * 109.47026 * 240.00151 * 4 2 1 29 28 H 1.08001 * 119.92940 * 359.97438 * 6 5 4 30 29 H 1.07994 * 119.96978 * 179.97438 * 7 6 5 31 30 H 1.07991 * 120.03859 * 179.97438 * 8 7 6 32 31 H 0.96997 * 119.99413 * 213.11281 * 10 9 8 33 32 H 0.96995 * 119.99872 * 5.17142 * 13 11 10 34 33 H 1.07995 * 120.03782 * 359.95806 * 15 14 13 35 34 H 1.07999 * 119.96264 * 179.97438 * 16 15 14 36 35 H 1.07994 * 119.92584 * 179.97438 * 17 16 15 37 36 H 1.08000 * 120.03332 * 180.02562 * 25 18 17 38 37 H 1.07997 * 120.03746 * 0.27564 * 26 5 4 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9726 -1.3052 0.0063 5 6 0.9933 -2.4506 0.0112 6 6 0.5398 -2.9661 1.2112 7 6 -0.3594 -4.0169 1.2200 8 6 -0.8067 -4.5549 0.0294 9 6 -0.3530 -4.0391 -1.1778 10 7 -0.8047 -4.5817 -2.3860 11 6 -2.0584 -5.0673 -2.4797 12 8 -2.8275 -4.9494 -1.5454 13 7 -2.4596 -5.6837 -3.6091 14 6 -3.7911 -6.0914 -3.7486 15 6 -4.8104 -5.3491 -3.1674 16 6 -6.1237 -5.7539 -3.3074 17 6 -6.4236 -6.8971 -4.0249 18 6 -5.4104 -7.6391 -4.6042 19 9 -6.1616 -10.4661 -6.3772 20 9 -6.8255 -9.5925 -4.3808 21 9 -4.7911 -8.6780 -6.7031 22 9 -7.0050 -8.3530 -6.2823 23 9 -4.6116 -9.9175 -4.8016 24 6 -4.0959 -7.2366 -4.4728 25 6 0.5453 -2.9804 -1.1832 26 1 2.5994 -1.3672 -0.8834 27 1 2.5992 -1.3587 0.8966 28 1 0.8884 -2.5475 2.1437 29 1 -0.7115 -4.4178 2.1590 30 1 -1.5085 -5.3757 0.0369 31 1 -0.2154 -4.6082 -3.1561 32 1 -1.8256 -5.8447 -4.3253 33 1 -4.5768 -4.4565 -2.6062 34 1 -6.9170 -5.1772 -2.8551 35 1 -7.4511 -7.2116 -4.1325 36 1 -3.3052 -7.8163 -4.9257 37 1 0.9000 -2.5772 -2.1203 RHF calculation, no. of doubly occupied orbitals= 68 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). 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. 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 REAL300013493680.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:55:35 Heat of formation + Delta-G solvation = 287.315424 kcal Electronic energy + Delta-G solvation = -33467.267382 eV Core-core repulsion = 27606.254604 eV Total energy + Delta-G solvation = -5861.012778 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 12.21 seconds Orbital eigenvalues (eV) -43.98816 -43.66221 -42.79391 -42.68553 -42.11216 -41.73915 -40.15078 -38.71352 -36.96175 -35.69940 -35.06938 -32.32017 -32.03950 -31.61718 -30.90121 -29.14005 -26.61902 -24.30389 -23.80320 -22.14092 -22.06201 -20.69544 -19.11422 -18.50047 -17.89184 -17.35883 -16.64989 -16.37814 -15.85329 -15.64751 -15.16181 -14.97321 -14.73301 -14.45686 -14.42976 -14.14226 -14.12403 -14.03533 -13.74700 -13.65925 -13.36536 -13.21655 -13.10213 -13.07302 -12.88119 -12.75240 -12.67247 -12.65622 -12.38509 -12.33333 -12.13015 -12.03443 -11.65297 -11.52903 -11.33213 -10.93548 -10.69204 -10.59332 -10.52209 -10.28136 -10.10955 -10.03302 -9.33451 -8.43737 -7.92209 -7.62271 -7.55821 -7.02388 -4.48255 -3.60541 -2.55449 -0.11474 -0.05685 1.55044 1.78020 1.90546 2.29240 2.71035 3.33369 3.43511 3.66043 3.78404 4.09939 4.13439 4.24687 4.54012 4.90150 5.09049 5.11696 5.21205 5.30114 5.36963 5.40116 5.60123 5.63594 5.69843 5.78348 5.87504 6.08895 6.38289 6.49112 6.55827 6.59901 6.69802 6.81709 6.91133 7.28657 7.29345 7.42508 7.86763 10.50127 10.88769 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.023013 B = 0.001919 C = 0.001904 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1216.413707 B =14587.243537 C =14699.092486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.496 3.504 3 O -0.701 6.701 4 C -0.160 4.160 5 C 0.000 4.000 6 C -0.122 4.122 7 C -0.102 4.102 8 C -0.137 4.137 9 C 0.144 3.856 10 N -0.666 5.666 11 C 0.705 3.295 12 O -0.544 6.544 13 N -0.678 5.678 14 C 0.230 3.770 15 C -0.096 4.096 16 C -0.048 4.048 17 C -0.117 4.117 18 C 0.342 3.658 19 F -0.115 7.115 20 F -0.050 7.050 21 F -0.197 7.197 22 F -0.289 7.289 23 F -0.096 7.096 24 C -0.150 4.150 25 C -0.133 4.133 26 H 0.070 0.930 27 H 0.072 0.928 28 H 0.118 0.882 29 H 0.120 0.880 30 H 0.127 0.873 31 H 0.409 0.591 32 H 0.418 0.582 33 H 0.178 0.822 34 H 0.182 0.818 35 H 0.178 0.822 36 H 0.179 0.821 37 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.284 -19.176 -7.535 23.027 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 -0.601 6.601 2 C 0.331 3.669 3 O -0.618 6.618 4 C -0.200 4.200 5 C -0.001 4.001 6 C -0.141 4.141 7 C -0.120 4.120 8 C -0.157 4.157 9 C 0.052 3.948 10 N -0.312 5.312 11 C 0.406 3.594 12 O -0.418 6.418 13 N -0.325 5.325 14 C 0.132 3.868 15 C -0.116 4.116 16 C -0.066 4.066 17 C -0.136 4.136 18 C 0.332 3.668 19 F -0.115 7.115 20 F -0.048 7.048 21 F -0.195 7.195 22 F -0.285 7.285 23 F -0.094 7.094 24 C -0.171 4.171 25 C -0.153 4.153 26 H 0.088 0.912 27 H 0.091 0.909 28 H 0.136 0.864 29 H 0.138 0.862 30 H 0.145 0.855 31 H 0.244 0.756 32 H 0.256 0.744 33 H 0.195 0.805 34 H 0.199 0.801 35 H 0.195 0.805 36 H 0.196 0.804 37 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -11.089 -18.667 -6.684 22.718 hybrid contribution 0.620 -1.433 -1.648 2.270 sum -10.469 -20.100 -8.332 24.146 Atomic orbital electron populations 1.90656 1.17589 1.90358 1.61472 1.18079 0.86436 0.85659 0.76716 1.90645 1.74122 1.33965 1.63103 1.21972 0.98127 0.97931 1.01956 1.19563 0.95497 0.93079 0.91992 1.21009 0.98431 0.96750 0.97887 1.20880 0.97115 0.96742 0.97280 1.20831 1.02180 1.01882 0.90829 1.17298 0.98644 0.95214 0.83675 1.42390 1.12465 1.62045 1.14301 1.15762 0.82825 0.78704 0.82061 1.91018 1.52781 1.61091 1.36868 1.42669 1.08941 1.60989 1.19948 1.16851 0.84875 0.88324 0.96771 1.22012 0.90875 1.01100 0.97660 1.21360 0.97744 0.92143 0.95352 1.21918 1.01954 0.91396 0.98286 1.26606 0.91311 0.65621 0.83281 1.99973 1.97635 1.15662 1.98202 1.99935 1.28193 1.95197 1.81524 1.99914 1.40335 1.89460 1.89780 1.99936 1.56323 1.75326 1.96885 1.99938 1.25699 1.91024 1.92734 1.21072 0.95385 0.95541 1.05148 1.20580 1.00886 0.95134 0.98714 0.91171 0.90915 0.86408 0.86206 0.85490 0.75575 0.74415 0.80458 0.80109 0.80518 0.80415 0.86316 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 192. 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 -0.69 -23.68 16.93 -20.23 -0.34 -24.02 16 2 C 0.50 15.83 8.05 36.01 0.29 16.12 16 3 O -0.70 -24.87 18.00 -20.23 -0.36 -25.23 16 4 C -0.16 -3.82 5.91 -29.04 -0.17 -3.99 16 5 C 0.00 -0.01 4.37 -104.65 -0.46 -0.47 16 6 C -0.12 -2.31 9.70 -39.55 -0.38 -2.70 16 7 C -0.10 -1.64 10.04 -39.61 -0.40 -2.04 16 8 C -0.14 -2.13 8.66 -39.39 -0.34 -2.47 16 9 C 0.14 2.18 6.28 -83.69 -0.53 1.65 16 10 N -0.67 -6.80 5.35 -14.22 -0.08 -6.88 16 11 C 0.71 6.89 8.04 -86.92 -0.70 6.19 16 12 O -0.54 -7.08 11.68 5.29 0.06 -7.02 16 13 N -0.68 -3.73 5.35 -14.22 -0.08 -3.80 16 14 C 0.23 1.31 6.28 -83.69 -0.53 0.78 16 15 C -0.10 -0.53 8.66 -39.39 -0.34 -0.87 16 16 C -0.05 -0.16 10.04 -39.61 -0.40 -0.56 16 17 C -0.12 -0.60 8.62 -39.55 -0.34 -0.94 16 18 C 0.34 2.66 4.82 -39.61 -0.19 2.47 16 19 F -0.11 -1.91 16.67 2.25 0.04 -1.87 16 20 F -0.05 -0.60 15.31 2.25 0.03 -0.56 16 21 F -0.20 -2.83 15.30 2.25 0.03 -2.79 16 22 F -0.29 -4.36 15.31 2.25 0.03 -4.32 16 23 F -0.10 -1.18 15.32 2.25 0.03 -1.15 16 24 C -0.15 -0.89 8.53 -39.39 -0.34 -1.22 16 25 C -0.13 -2.38 9.62 -39.39 -0.38 -2.76 16 26 H 0.07 1.51 8.08 -51.92 -0.42 1.09 16 27 H 0.07 1.60 8.09 -51.93 -0.42 1.18 16 28 H 0.12 2.12 8.06 -52.49 -0.42 1.70 16 29 H 0.12 1.59 8.06 -52.49 -0.42 1.17 16 30 H 0.13 1.85 6.40 -52.49 -0.34 1.51 16 31 H 0.41 2.62 8.84 -40.82 -0.36 2.26 16 32 H 0.42 0.89 8.84 -40.82 -0.36 0.53 16 33 H 0.18 1.24 6.40 -52.49 -0.34 0.90 16 34 H 0.18 0.05 8.06 -52.49 -0.42 -0.37 16 35 H 0.18 0.75 7.39 -52.49 -0.39 0.36 16 36 H 0.18 0.87 7.39 -52.49 -0.39 0.48 16 37 H 0.12 1.95 8.06 -52.49 -0.42 1.52 16 LS Contribution 346.48 15.07 5.22 5.22 Total: -1.00 -45.60 346.48 -5.30 -50.90 By element: Atomic # 1 Polarization: 17.03 SS G_CDS: -4.70 Total: 12.33 kcal Atomic # 6 Polarization: 14.40 SS G_CDS: -5.20 Total: 9.20 kcal Atomic # 7 Polarization: -10.53 SS G_CDS: -0.15 Total: -10.68 kcal Atomic # 8 Polarization: -55.63 SS G_CDS: -0.64 Total: -56.28 kcal Atomic # 9 Polarization: -10.87 SS G_CDS: 0.18 Total: -10.70 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -45.60 -5.30 -50.90 kcal The number of atoms in the molecule is 37 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. REAL300013493680.mol2 38 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 338.211 kcal (2) G-P(sol) polarization free energy of solvation -45.598 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 292.614 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.298 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.896 kcal (6) G-S(sol) free energy of system = (1) + (5) 287.315 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.22 seconds