Wall clock time and date at job start Mon Jan 13 2020 19:32:26 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 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.50701 * 109.47274 * 60.00142 * 4 2 1 6 6 O 1.21926 * 120.00065 * 59.99619 * 5 4 2 7 7 O 1.21918 * 120.00041 * 239.99322 * 5 4 2 8 8 C 1.50706 * 109.46953 * 179.97438 * 4 2 1 9 9 O 1.21279 * 119.99692 * 0.02562 * 8 4 2 10 10 N 1.34777 * 120.00146 * 180.02562 * 8 4 2 11 11 C 1.46504 * 119.99854 * 359.97438 * 10 8 4 12 12 C 1.46496 * 119.99875 * 180.02562 * 10 8 4 13 13 C 1.50703 * 109.47266 * 89.99574 * 12 10 8 14 14 C 1.38206 * 120.00175 * 270.26970 * 13 12 10 15 15 C 1.38249 * 120.00114 * 180.02562 * 14 13 12 16 16 C 1.38220 * 120.00335 * 359.97438 * 15 14 13 17 17 C 1.38250 * 119.99573 * 359.97438 * 16 15 14 18 Xx 1.80999 * 120.00202 * 179.97438 * 17 16 15 19 18 F 9.97404 * 114.49098 * 293.03437 * 3 1 2 20 19 F 1.61005 * 89.99613 * 314.99946 * 18 17 16 21 20 F 1.60993 * 90.00147 * 134.99986 * 18 17 16 22 21 F 1.60999 * 89.99764 * 44.99774 * 18 17 16 23 22 F 1.61000 * 89.99996 * 225.00214 * 18 17 16 24 23 C 1.38225 * 120.00258 * 359.81370 * 17 16 15 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 30 29 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 31 30 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 32 31 H 1.09000 * 109.47486 * 299.99829 * 4 2 1 33 32 H 1.08994 * 109.46378 * 90.00584 * 11 10 8 34 33 H 1.08999 * 109.46664 * 209.99875 * 11 10 8 35 34 H 1.08999 * 109.46848 * 330.00481 * 11 10 8 36 35 H 1.09000 * 109.47177 * 209.99924 * 12 10 8 37 36 H 1.09000 * 109.47021 * 329.99726 * 12 10 8 38 37 H 1.08007 * 119.99979 * 359.97438 * 14 13 12 39 38 H 1.08006 * 119.99913 * 179.97438 * 15 14 13 40 39 H 1.07995 * 119.99898 * 179.97438 * 16 15 14 41 40 H 1.07996 * 120.00177 * 179.97438 * 24 17 16 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 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 1.5376 -2.1421 1.2493 6 8 1.8321 -2.8928 0.3349 7 8 0.8367 -2.5408 2.1637 8 6 3.5470 -0.7218 1.2490 9 8 4.1534 -0.1967 0.3395 10 7 4.2208 -1.3060 2.2596 11 6 3.4882 -1.9399 3.3586 12 6 5.6858 -1.3060 2.2596 13 6 6.1882 -0.0759 2.9705 14 6 6.4133 1.0887 2.2612 15 6 6.8747 2.2171 2.9133 16 6 7.1105 2.1807 4.2748 17 6 6.8843 1.0160 4.9845 18 9 7.4665 0.9297 8.3530 19 9 8.5938 1.7308 6.5447 20 9 5.7934 0.2051 6.9896 21 9 6.4481 2.3851 6.9347 22 9 7.9391 -0.4492 6.5997 23 6 6.4188 -0.1109 4.3333 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1301 1.4425 0.0005 30 1 1.6767 1.9563 -0.8900 31 1 1.6766 -0.2074 2.1393 32 1 3.3059 -2.9870 3.1172 33 1 4.0778 -1.8752 4.2731 34 1 2.5362 -1.4291 3.5029 35 1 6.0491 -2.1963 2.7730 36 1 6.0491 -1.3056 1.2319 37 1 6.2295 1.1171 1.1972 38 1 7.0510 3.1270 2.3589 39 1 7.4713 3.0620 4.7840 40 1 6.2425 -1.0208 4.8876 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). 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 REAL300005947773.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:32:26 Heat of formation + Delta-G solvation = 230.608379 kcal Electronic energy + Delta-G solvation = -33856.196043 eV Core-core repulsion = 28259.979497 eV Total energy + Delta-G solvation = -5596.216545 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 7.36 seconds Orbital eigenvalues (eV) -43.31748 -43.27440 -42.66067 -42.42297 -42.38102 -40.71071 -39.63128 -37.18740 -35.80845 -34.26877 -32.66045 -32.37870 -31.72507 -28.56998 -27.13681 -26.52658 -25.46017 -23.33251 -22.11912 -20.10535 -19.48661 -17.81020 -17.55256 -16.66620 -16.17007 -15.96815 -15.71542 -14.95585 -14.66069 -14.25291 -14.12157 -13.97245 -13.87324 -13.77034 -13.69921 -13.54241 -13.19155 -13.14018 -13.06503 -12.91931 -12.80476 -12.54570 -12.41985 -12.32214 -12.22658 -12.21915 -12.10664 -12.06127 -11.99226 -11.93327 -11.71743 -11.60322 -11.41427 -11.24199 -10.90687 -10.55786 -10.43787 -10.07946 -9.96893 -9.92511 -9.83531 -9.09541 -8.50671 -7.81837 -7.70030 -7.25380 -3.98987 -3.62635 -2.25411 0.08686 0.17009 2.53317 3.07603 3.37690 3.52235 3.72682 4.12416 4.17120 4.29265 4.56661 4.84482 4.94471 5.03370 5.17816 5.36252 5.39733 5.43251 5.48125 5.62400 5.66415 5.69824 5.84059 5.96384 6.00028 6.14454 6.26170 6.33730 6.35784 6.43037 6.44159 6.63972 6.71056 6.78966 7.02033 7.08658 7.61967 8.59266 10.32055 10.71629 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.016598 B = 0.003490 C = 0.003283 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1686.596035 B = 8021.753447 C = 8526.618631 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.060 4.060 3 C -0.153 4.153 4 C -0.177 4.177 5 C 0.512 3.488 6 O -0.683 6.683 7 O -0.686 6.686 8 C 0.551 3.449 9 O -0.548 6.548 10 N -0.615 5.615 11 C 0.078 3.922 12 C 0.153 3.847 13 C -0.046 4.046 14 C -0.079 4.079 15 C -0.068 4.068 16 C -0.113 4.113 17 C 0.368 3.632 18 F -0.021 7.021 19 F -0.239 7.239 20 F -0.223 7.223 21 F -0.187 7.187 22 F -0.126 7.126 23 C -0.103 4.103 24 H 0.047 0.953 25 H 0.060 0.940 26 H 0.048 0.952 27 H 0.077 0.923 28 H 0.039 0.961 29 H 0.076 0.924 30 H 0.044 0.956 31 H 0.087 0.913 32 H 0.068 0.932 33 H 0.059 0.941 34 H 0.089 0.911 35 H 0.098 0.902 36 H 0.113 0.887 37 H 0.171 0.829 38 H 0.175 0.825 39 H 0.177 0.823 40 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.491 10.608 1.865 16.493 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 -0.199 4.199 2 C -0.079 4.079 3 C -0.211 4.211 4 C -0.200 4.200 5 C 0.346 3.654 6 O -0.597 6.597 7 O -0.602 6.602 8 C 0.343 3.657 9 O -0.426 6.426 10 N -0.348 5.348 11 C -0.064 4.064 12 C 0.030 3.970 13 C -0.048 4.048 14 C -0.097 4.097 15 C -0.085 4.085 16 C -0.131 4.131 17 C 0.361 3.639 18 F -0.021 7.021 19 F -0.236 7.236 20 F -0.221 7.221 21 F -0.185 7.185 22 F -0.125 7.125 23 C -0.121 4.121 24 H 0.066 0.934 25 H 0.079 0.921 26 H 0.067 0.933 27 H 0.095 0.905 28 H 0.058 0.942 29 H 0.095 0.905 30 H 0.063 0.937 31 H 0.105 0.895 32 H 0.087 0.913 33 H 0.078 0.922 34 H 0.108 0.892 35 H 0.116 0.884 36 H 0.131 0.869 37 H 0.189 0.811 38 H 0.192 0.808 39 H 0.194 0.806 40 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 12.623 10.456 1.360 16.447 hybrid contribution 0.257 0.304 1.684 1.731 sum 12.880 10.760 3.044 17.057 Atomic orbital electron populations 1.21773 0.95522 1.02249 1.00314 1.20604 0.94975 0.94914 0.97372 1.22078 1.03116 0.95871 0.99988 1.22906 0.90802 1.06482 0.99836 1.17651 0.79853 0.83814 0.84120 1.90687 1.67576 1.57788 1.43683 1.90678 1.47495 1.78184 1.43821 1.20694 0.90358 0.74981 0.79692 1.90465 1.70611 1.45931 1.35641 1.47923 1.04293 1.57888 1.24671 1.22023 0.97311 0.99745 0.87359 1.20424 0.82105 0.92607 1.01885 1.20845 0.97266 0.99102 0.87581 1.21969 0.93454 0.90971 1.03332 1.21473 0.98200 1.00709 0.88167 1.21829 1.01449 0.97931 0.91878 1.26787 1.05921 0.95725 0.35436 1.99965 1.82087 1.77058 1.42948 1.99926 1.91098 1.34174 1.98408 1.99927 1.28487 1.97045 1.96627 1.99916 1.84534 1.77935 1.56159 1.99954 1.34478 1.80205 1.97868 1.21825 0.98855 0.99319 0.92093 0.93378 0.92088 0.93320 0.90480 0.94168 0.90489 0.93693 0.89457 0.91333 0.92197 0.89220 0.88379 0.86880 0.81116 0.80790 0.80631 0.80707 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 119. 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 -0.14 -2.77 8.95 37.16 0.33 -2.43 16 2 C -0.06 -1.24 2.07 -90.62 -0.19 -1.42 16 3 C -0.15 -2.56 8.87 37.16 0.33 -2.23 16 4 C -0.18 -4.00 1.38 -92.92 -0.13 -4.13 16 5 C 0.51 14.76 3.84 36.01 0.14 14.90 16 6 O -0.68 -22.27 17.70 -20.23 -0.36 -22.62 16 7 O -0.69 -21.47 16.90 -20.22 -0.34 -21.81 16 8 C 0.55 10.99 6.67 -10.98 -0.07 10.91 16 9 O -0.55 -10.69 12.74 5.56 0.07 -10.62 16 10 N -0.62 -10.20 2.86 -182.95 -0.52 -10.73 16 11 C 0.08 1.33 8.92 59.85 0.53 1.86 16 12 C 0.15 1.77 5.53 -5.19 -0.03 1.74 16 13 C -0.05 -0.43 5.46 -104.62 -0.57 -1.01 16 14 C -0.08 -0.61 9.70 -39.59 -0.38 -1.00 16 15 C -0.07 -0.39 10.05 -39.58 -0.40 -0.79 16 16 C -0.11 -0.91 8.62 -39.58 -0.34 -1.25 16 17 C 0.37 4.13 4.82 -39.58 -0.19 3.93 16 18 F -0.02 -0.37 16.66 2.25 0.04 -0.34 16 19 F -0.24 -3.85 15.31 2.25 0.03 -3.82 16 20 F -0.22 -3.90 15.31 2.25 0.03 -3.87 16 21 F -0.19 -3.13 15.30 2.25 0.03 -3.10 16 22 F -0.13 -1.98 15.33 2.25 0.03 -1.95 16 23 C -0.10 -1.03 8.28 -39.58 -0.33 -1.36 16 24 H 0.05 0.79 8.14 -51.93 -0.42 0.37 16 25 H 0.06 1.39 7.22 -51.93 -0.37 1.01 16 26 H 0.05 0.88 8.14 -51.93 -0.42 0.46 16 27 H 0.08 1.78 8.04 -51.93 -0.42 1.36 16 28 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 29 H 0.08 1.31 5.51 -51.93 -0.29 1.02 16 30 H 0.04 0.67 8.14 -51.93 -0.42 0.24 16 31 H 0.09 1.89 7.38 -51.93 -0.38 1.51 16 32 H 0.07 1.34 7.84 -51.93 -0.41 0.94 16 33 H 0.06 0.78 8.07 -51.93 -0.42 0.36 16 34 H 0.09 1.73 5.65 -51.93 -0.29 1.43 16 35 H 0.10 0.90 8.02 -51.93 -0.42 0.49 16 36 H 0.11 1.30 7.37 -51.93 -0.38 0.92 16 37 H 0.17 1.33 7.56 -52.48 -0.40 0.93 16 38 H 0.17 0.39 8.06 -52.48 -0.42 -0.04 16 39 H 0.18 1.26 7.40 -52.49 -0.39 0.87 16 40 H 0.18 1.70 7.40 -52.49 -0.39 1.31 16 LS Contribution 349.34 15.07 5.26 5.26 Total: -1.00 -38.80 349.34 -3.68 -42.48 By element: Atomic # 1 Polarization: 20.05 SS G_CDS: -6.67 Total: 13.38 kcal Atomic # 6 Polarization: 19.03 SS G_CDS: -1.30 Total: 17.73 kcal Atomic # 7 Polarization: -10.20 SS G_CDS: -0.52 Total: -10.73 kcal Atomic # 8 Polarization: -54.43 SS G_CDS: -0.63 Total: -55.06 kcal Atomic # 9 Polarization: -13.24 SS G_CDS: 0.18 Total: -13.07 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -38.80 -3.68 -42.48 kcal The number of atoms in the molecule is 40 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. REAL300005947773.mol2 41 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 273.088 kcal (2) G-P(sol) polarization free energy of solvation -38.804 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.284 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.676 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.480 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.608 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.36 seconds