Wall clock time and date at job start Thu Jan 16 2020 23:29:41 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= 0 * 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 O 1.42902 * 1 3 3 C 1.35950 * 117.00101 * 2 1 4 4 C 1.38624 * 120.06296 * 0.02562 * 3 2 1 5 5 C 1.38228 * 119.96448 * 179.97438 * 4 3 2 6 6 C 1.38214 * 120.10021 * 0.02562 * 5 4 3 7 7 C 1.50699 * 119.93582 * 179.97438 * 6 5 4 8 8 N 1.46905 * 109.46705 * 219.99560 * 7 6 5 9 9 H 1.00904 * 109.47047 * 55.00127 * 8 7 6 10 10 H 1.00897 * 109.47196 * 294.99916 * 8 7 6 11 11 C 1.46902 * 109.47071 * 174.99848 * 8 7 6 12 12 C 1.50696 * 109.47055 * 179.97438 * 11 8 7 13 13 C 1.38372 * 119.87624 * 90.00103 * 12 11 8 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.50694 * 109.47238 * 99.99882 * 7 6 5 22 21 O 1.21924 * 120.00157 * 119.99578 * 21 7 6 23 22 O 1.21918 * 120.00117 * 299.99685 * 21 7 6 24 23 C 1.38296 * 120.12360 * 0.22956 * 6 5 4 25 24 C 1.38291 * 120.03230 * 359.49428 * 24 6 5 26 25 F 1.35096 * 120.04995 * 180.25311 * 25 24 6 27 26 H 1.09000 * 109.47409 * 180.02562 * 1 2 3 28 27 H 1.09005 * 109.47022 * 299.99777 * 1 2 3 29 28 H 1.09002 * 109.47172 * 59.99460 * 1 2 3 30 29 H 1.07993 * 120.01581 * 359.97438 * 4 3 2 31 30 H 1.08006 * 119.94589 * 179.97438 * 5 4 3 32 31 H 1.08995 * 109.47076 * 339.98959 * 7 6 5 33 32 H 1.09000 * 109.46885 * 60.00194 * 11 8 7 34 33 H 1.08999 * 109.46920 * 300.00556 * 11 8 7 35 34 H 1.07999 * 119.94101 * 0.02562 * 13 12 11 36 35 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 37 36 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 38 37 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 40 39 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 41 40 H 1.08010 * 119.98438 * 179.74894 * 24 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0462 1.2113 0.0000 4 6 1.2925 2.3748 0.0005 5 6 1.9222 3.6053 0.0011 6 6 3.3025 3.6776 0.0005 7 6 3.9851 5.0211 0.0005 8 7 5.1525 4.9771 -0.8902 9 1 4.8641 4.6724 -1.8078 10 1 5.8338 4.3315 -0.5200 11 6 5.7477 6.3169 -0.9838 12 6 6.9456 6.2716 -1.8970 13 6 6.7878 6.4989 -3.2528 14 6 7.8811 6.4592 -4.0934 15 6 9.1463 6.1890 -3.5747 16 8 10.2355 6.3752 -5.9178 17 8 11.6822 5.8669 -3.9948 18 6 9.2987 5.9551 -2.2090 19 6 8.1991 6.0020 -1.3769 20 6 4.4331 5.3570 1.3996 21 8 5.6153 5.5425 1.6331 22 8 3.6135 5.4431 2.2980 23 6 4.0582 2.5194 -0.0053 24 6 3.4338 1.2855 -0.0001 25 9 4.1717 0.1539 -0.0007 26 1 -0.3634 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8899 29 1 0.2140 2.3197 0.0005 30 1 1.3347 4.5116 0.0011 31 1 3.2887 5.7825 -0.3507 32 1 6.0593 6.6461 0.0075 33 1 5.0116 7.0143 -1.3836 34 1 5.8071 6.7086 -3.6536 35 1 7.7568 6.6364 -5.1515 36 1 11.0593 6.3250 -6.4216 37 1 12.3872 5.8584 -4.6567 38 1 10.2761 5.7412 -1.8025 39 1 8.3166 5.8246 -0.3180 40 1 5.1367 2.5786 -0.0098 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 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=0 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 REAL300018082026.mol2 41 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 23:29:41 Heat of formation + Delta-G solvation = 46.184869 kcal Electronic energy + Delta-G solvation = -28559.357140 eV Core-core repulsion = 23993.765585 eV Total energy + Delta-G solvation = -4565.591555 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.132 amu Computer time = 3.61 seconds Orbital eigenvalues (eV) -49.96902 -43.07576 -41.44427 -40.80537 -38.65647 -38.57680 -34.74890 -34.16512 -33.35316 -33.14274 -32.57571 -32.16504 -32.01265 -29.24937 -27.90347 -27.23485 -24.88138 -24.23058 -23.63901 -23.04730 -21.45961 -19.98828 -19.91059 -19.23628 -18.50261 -17.97164 -17.49198 -17.36695 -17.31028 -17.24809 -16.81802 -16.27243 -16.21776 -15.98220 -15.89078 -15.66813 -15.64758 -15.59111 -15.10721 -15.02182 -14.92594 -14.50344 -14.37100 -14.08960 -13.89887 -13.66130 -13.42346 -13.18913 -12.96342 -12.48909 -12.47356 -11.42139 -11.27271 -11.23267 -11.20512 -10.38468 -10.08135 -10.04822 -9.91541 -9.85092 -9.26776 -6.38169 -3.24115 -1.30433 -0.91100 -0.35690 -0.23505 0.43575 1.39796 1.81278 1.92679 2.04394 2.29648 2.45111 2.52599 2.57604 2.70783 2.83760 2.91113 2.93603 3.02608 3.16439 3.38676 3.43430 3.58730 3.64784 3.68000 3.78516 3.86193 3.91865 3.93920 3.95294 3.96218 4.00327 4.07165 4.18145 4.35755 4.37390 4.40808 4.47868 4.63987 4.73884 4.90917 5.18839 5.95513 6.37791 6.56450 8.09829 8.35188 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 O -0.306 6.306 3 C 0.111 3.889 4 C -0.174 4.174 5 C -0.049 4.049 6 C -0.112 4.112 7 C -0.002 4.002 8 N -0.483 5.483 9 H 0.411 0.589 10 H 0.426 0.574 11 C 0.036 3.964 12 C -0.141 4.141 13 C -0.057 4.057 14 C -0.110 4.110 15 C 0.328 3.672 16 O -0.656 6.656 17 O -0.648 6.648 18 C -0.107 4.107 19 C -0.044 4.044 20 C 0.499 3.501 21 O -0.666 6.666 22 O -0.620 6.620 23 C -0.121 4.121 24 C 0.081 3.919 25 F -0.125 7.125 26 H 0.108 0.892 27 H 0.063 0.937 28 H 0.061 0.939 29 H 0.148 0.852 30 H 0.143 0.857 31 H 0.144 0.856 32 H 0.176 0.824 33 H 0.136 0.864 34 H 0.170 0.830 35 H 0.178 0.822 36 H 0.341 0.659 37 H 0.342 0.658 38 H 0.180 0.820 39 H 0.180 0.820 40 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.230 0.429 -8.737 10.740 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 -0.072 4.072 2 O -0.218 6.218 3 C 0.064 3.936 4 C -0.193 4.193 5 C -0.068 4.068 6 C -0.113 4.113 7 C -0.107 4.107 8 N 0.026 4.974 9 H 0.241 0.759 10 H 0.260 0.740 11 C -0.086 4.086 12 C -0.141 4.141 13 C -0.075 4.075 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.485 6.485 17 O -0.477 6.477 18 C -0.125 4.125 19 C -0.062 4.062 20 C 0.328 3.672 21 O -0.583 6.583 22 O -0.527 6.527 23 C -0.141 4.141 24 C 0.061 3.939 25 F -0.103 7.103 26 H 0.126 0.874 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.165 0.835 30 H 0.160 0.840 31 H 0.162 0.838 32 H 0.194 0.806 33 H 0.154 0.846 34 H 0.187 0.813 35 H 0.195 0.805 36 H 0.176 0.824 37 H 0.178 0.822 38 H 0.197 0.803 39 H 0.197 0.803 40 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges -7.321 0.598 -7.230 10.306 hybrid contribution 1.688 -0.558 -1.888 2.593 sum -5.633 0.041 -9.118 10.718 Atomic orbital electron populations 1.23244 0.77009 1.05041 1.01877 1.86183 1.22458 1.25288 1.87885 1.19141 0.90879 0.86121 0.97484 1.21232 1.01019 0.90985 1.06059 1.20791 0.92828 0.98118 0.95040 1.18885 0.94208 0.91275 1.06978 1.24192 0.87056 0.98788 1.00677 1.44136 1.18329 1.17217 1.17723 0.75917 0.74049 1.22762 0.95348 0.82974 1.07510 1.20111 0.95224 1.04778 0.94016 1.21223 0.97636 0.97858 0.90782 1.21650 0.86223 0.99835 1.05033 1.28961 0.63196 1.00643 0.75619 1.93445 1.27371 1.96966 1.30750 1.93456 1.28399 1.96920 1.28899 1.21773 1.02970 0.99562 0.88146 1.21460 0.88085 0.95743 1.00885 1.17861 0.87261 0.78514 0.83590 1.90781 1.21216 1.63006 1.83285 1.90924 1.58754 1.59745 1.43299 1.20618 1.00301 0.90277 1.02869 1.16718 0.86072 0.82835 1.08226 1.91559 1.76164 1.48571 1.94040 0.87378 0.91882 0.92052 0.83486 0.83952 0.83798 0.80628 0.84583 0.81306 0.80508 0.82351 0.82244 0.80323 0.80277 0.84426 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 0.02 -0.07 9.81 101.05 0.99 0.92 16 2 O -0.31 -0.21 10.36 -19.58 -0.20 -0.42 16 3 C 0.11 0.00 6.69 -39.17 -0.26 -0.26 16 4 C -0.17 0.38 9.04 -39.44 -0.36 0.03 16 5 C -0.05 0.14 9.66 -39.59 -0.38 -0.24 16 6 C -0.11 0.39 4.74 -104.61 -0.50 -0.11 16 7 C 0.00 0.01 2.53 -70.02 -0.18 -0.17 16 8 N -0.48 5.56 1.25 -110.46 -0.14 5.42 16 9 H 0.41 -6.59 8.59 -39.29 -0.34 -6.93 16 10 H 0.43 -4.82 6.72 -39.29 -0.26 -5.08 16 11 C 0.04 -0.40 5.11 -4.98 -0.03 -0.42 16 12 C -0.14 1.52 5.36 -104.53 -0.56 0.96 16 13 C -0.06 0.62 9.68 -39.63 -0.38 0.23 16 14 C -0.11 0.72 9.75 -39.25 -0.38 0.34 16 15 C 0.33 -0.95 9.80 -38.72 -0.38 -1.33 16 16 O -0.66 -3.47 17.25 -57.73 -1.00 -4.47 16 17 O -0.65 -3.60 17.25 -57.73 -1.00 -4.59 16 18 C -0.11 0.58 9.75 -39.25 -0.38 0.20 16 19 C -0.04 0.38 9.68 -39.63 -0.38 -0.01 16 20 C 0.50 2.21 7.00 36.00 0.25 2.47 16 21 O -0.67 -3.99 14.79 -20.23 -0.30 -4.29 16 22 O -0.62 -7.02 17.87 -20.22 -0.36 -7.38 16 23 C -0.12 0.34 9.27 -39.54 -0.37 -0.03 16 24 C 0.08 0.02 7.31 -39.30 -0.29 -0.27 16 25 F -0.12 -0.28 17.11 2.25 0.04 -0.24 16 26 H 0.11 -0.47 8.14 -51.93 -0.42 -0.89 16 27 H 0.06 -0.24 7.66 -51.93 -0.40 -0.64 16 28 H 0.06 -0.30 7.66 -51.93 -0.40 -0.70 16 29 H 0.15 -0.63 6.30 -52.49 -0.33 -0.96 16 30 H 0.14 -0.67 8.03 -52.48 -0.42 -1.09 16 31 H 0.14 -1.15 7.94 -51.93 -0.41 -1.56 16 32 H 0.18 -1.26 5.59 -51.93 -0.29 -1.55 16 33 H 0.14 -1.90 8.05 -51.93 -0.42 -2.32 16 34 H 0.17 -2.44 8.06 -52.49 -0.42 -2.87 16 35 H 0.18 -1.06 7.77 -52.49 -0.41 -1.47 16 36 H 0.34 1.05 8.90 45.56 0.41 1.45 16 37 H 0.34 1.09 8.90 45.56 0.41 1.50 16 38 H 0.18 -0.81 7.77 -52.49 -0.41 -1.22 16 39 H 0.18 -1.69 8.06 -52.48 -0.42 -2.12 16 40 H 0.14 -0.78 6.73 -52.48 -0.35 -1.13 16 LS Contribution 351.97 15.07 5.30 5.30 Total: 0.00 -29.80 351.97 -6.13 -35.93 By element: Atomic # 1 Polarization: -22.68 SS G_CDS: -4.90 Total: -27.58 kcal Atomic # 6 Polarization: 5.89 SS G_CDS: -3.58 Total: 2.31 kcal Atomic # 7 Polarization: 5.56 SS G_CDS: -0.14 Total: 5.42 kcal Atomic # 8 Polarization: -18.29 SS G_CDS: -2.85 Total: -21.15 kcal Atomic # 9 Polarization: -0.28 SS G_CDS: 0.04 Total: -0.24 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -29.80 -6.13 -35.93 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. REAL300018082026.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 82.113 kcal (2) G-P(sol) polarization free energy of solvation -29.798 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.315 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.130 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.928 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.185 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.61 seconds