Wall clock time and date at job start Mon Jan 13 2020 21:46:08 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 1.21930 * 1 3 3 O 1.21924 * 120.00059 * 2 1 4 4 C 1.50704 * 119.99750 * 180.02562 * 2 1 3 5 5 C 1.50700 * 112.85205 * 9.66949 * 4 2 1 6 6 O 1.21280 * 119.99548 * 230.33496 * 5 4 2 7 7 N 1.34770 * 119.99895 * 50.32705 * 5 4 2 8 8 C 1.39671 * 119.99709 * 185.29069 * 7 5 4 9 9 C 1.37854 * 119.64925 * 213.72529 * 8 7 5 10 10 C 1.40278 * 119.56691 * 180.02562 * 9 8 7 11 11 C 1.40766 * 120.97249 * 180.02562 * 10 9 8 12 12 C 1.35731 * 119.99860 * 180.02562 * 11 10 9 13 13 C 1.40471 * 120.84111 * 359.97438 * 12 11 10 14 Xx 1.56995 * 119.71589 * 180.02562 * 13 12 11 15 14 O 1.42006 * 119.99751 * 179.97438 * 14 13 12 16 15 O 1.41995 * 120.00357 * 359.97438 * 14 13 12 17 16 C 1.38436 * 120.56183 * 0.02562 * 13 12 11 18 17 C 1.40176 * 119.50089 * 359.97438 * 17 13 12 19 18 C 1.40761 * 120.98571 * 179.72858 * 18 17 13 20 19 C 1.35871 * 119.89888 * 179.74535 * 19 18 17 21 20 C 1.53777 * 113.61000 * 140.86502 * 4 2 1 22 21 C 1.53949 * 87.02204 * 89.22602 * 21 4 2 23 22 C 1.53775 * 113.61026 * 238.46908 * 4 2 1 24 23 H 0.97001 * 120.00165 * 5.29838 * 7 5 4 25 24 H 1.08000 * 120.21488 * 0.02562 * 9 8 7 26 25 H 1.07997 * 120.00070 * 359.97438 * 11 10 9 27 26 H 1.07995 * 119.57769 * 179.97438 * 12 11 10 28 27 H 0.96697 * 113.99664 * 180.02562 * 15 14 13 29 28 H 0.96703 * 114.00460 * 180.02562 * 16 14 13 30 29 H 1.07996 * 120.24661 * 179.97438 * 17 13 12 31 30 H 1.07997 * 120.04818 * 0.02562 * 19 18 17 32 31 H 1.08001 * 119.55262 * 180.25132 * 20 19 18 33 32 H 1.08997 * 113.61429 * 203.74584 * 21 4 2 34 33 H 1.09000 * 113.62100 * 334.65069 * 21 4 2 35 34 H 1.08999 * 113.54030 * 270.80828 * 22 21 4 36 35 H 1.09001 * 113.67016 * 139.93034 * 22 21 4 37 36 H 1.08993 * 113.62025 * 25.35159 * 23 4 2 38 37 H 1.09006 * 113.61348 * 156.25335 * 23 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3052 -0.0006 5 6 1.0798 -2.4964 -0.2344 6 8 1.1340 -3.4506 0.5122 7 7 0.2208 -2.5011 -1.2729 8 6 -0.6836 -3.5543 -1.4263 9 6 -1.0400 -3.9683 -2.6920 10 6 -1.9488 -5.0260 -2.8440 11 6 -2.3329 -5.4730 -4.1224 12 6 -3.2142 -6.4977 -4.2466 13 6 -3.7535 -7.1253 -3.1114 14 8 -5.3189 -8.9477 -2.1423 15 8 -5.1417 -8.7400 -4.5866 16 6 -3.3960 -6.7091 -1.8404 17 6 -2.4872 -5.6525 -1.6902 18 6 -2.1063 -5.2004 -0.4127 19 6 -1.2198 -4.1777 -0.2927 20 6 3.2272 -1.2917 -0.8899 21 6 3.9983 -0.7882 0.3437 22 6 2.9188 -1.4707 1.2003 23 1 0.2307 -1.7731 -1.9138 24 1 -0.6221 -3.4815 -3.5608 25 1 -1.9269 -5.0000 -5.0043 26 1 -3.5044 -6.8349 -5.2306 27 1 -5.9342 -9.6642 -2.3496 28 1 -5.7722 -9.4732 -4.5930 29 1 -3.8141 -7.1950 -0.9712 30 1 -2.5146 -5.6686 0.4706 31 1 -0.9283 -3.8380 0.6902 32 1 3.5364 -2.2822 -1.2237 33 1 3.1792 -0.5662 -1.7019 34 1 4.0082 0.2977 0.4376 35 1 4.9877 -1.2324 0.4527 36 1 2.6222 -0.8895 2.0734 37 1 3.1436 -2.5103 1.4391 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300009850682.mol2 38 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 21:46:08 Heat of formation + Delta-G solvation = 14.496223 kcal Electronic energy + Delta-G solvation = -25511.284242 eV Core-core repulsion = 21454.739759 eV Total energy + Delta-G solvation = -4056.544484 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 3.85 seconds Orbital eigenvalues (eV) -41.17120 -40.20914 -38.28649 -36.70823 -35.72447 -34.35165 -32.99144 -32.50427 -31.94654 -31.38695 -30.39155 -29.01645 -26.43365 -25.14507 -23.94762 -23.03533 -22.54045 -20.83729 -20.38664 -18.21551 -18.01250 -17.14785 -16.63654 -16.14201 -15.70016 -15.17693 -15.08622 -14.63132 -14.57251 -14.37071 -14.13481 -13.92528 -13.79661 -13.51136 -13.31577 -13.00866 -12.94699 -12.88764 -12.56811 -12.11848 -11.84902 -11.45059 -11.16935 -10.84025 -10.71668 -10.45826 -10.18339 -10.03413 -10.01491 -9.78270 -9.29401 -8.90901 -8.76306 -8.06224 -7.94426 -7.86062 -7.42397 -5.26963 -1.95845 -0.17403 0.28660 1.43981 2.23194 2.96161 3.28804 3.60906 3.83858 3.99941 4.18821 4.27296 4.56601 4.69125 4.74049 4.91565 5.05831 5.14824 5.18865 5.23224 5.32672 5.35864 5.45766 5.55415 5.64893 5.74540 5.86600 5.92007 6.03742 6.08627 6.14840 6.23088 6.25999 6.35292 6.45670 6.59402 6.73040 6.80400 7.07998 7.52049 7.59658 7.69872 8.42100 10.15366 10.54568 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.032317 B = 0.003195 C = 0.003128 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 866.199891 B = 8761.882471 C = 8948.572737 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.520 3.480 3 O -0.671 6.671 4 C -0.179 4.179 5 C 0.561 3.439 6 O -0.538 6.538 7 N -0.658 5.658 8 C 0.211 3.789 9 C -0.161 4.161 10 C -0.024 4.024 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.315 3.685 14 O -0.688 6.688 15 O -0.688 6.688 16 C -0.075 4.075 17 C -0.044 4.044 18 C -0.078 4.078 19 C -0.092 4.092 20 C -0.109 4.109 21 C -0.128 4.128 22 C -0.101 4.101 23 H 0.421 0.579 24 H 0.144 0.856 25 H 0.169 0.831 26 H 0.170 0.830 27 H 0.329 0.671 28 H 0.328 0.672 29 H 0.175 0.825 30 H 0.144 0.856 31 H 0.152 0.848 32 H 0.069 0.931 33 H 0.073 0.927 34 H 0.100 0.900 35 H 0.057 0.943 36 H 0.066 0.934 37 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.380 -9.485 -6.527 11.520 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 -0.598 6.598 2 C 0.352 3.648 3 O -0.585 6.585 4 C -0.184 4.184 5 C 0.352 3.648 6 O -0.414 6.414 7 N -0.299 5.299 8 C 0.113 3.887 9 C -0.182 4.182 10 C -0.025 4.025 11 C -0.075 4.075 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.517 6.517 15 O -0.517 6.517 16 C -0.093 4.093 17 C -0.045 4.045 18 C -0.096 4.096 19 C -0.111 4.111 20 C -0.147 4.147 21 C -0.165 4.165 22 C -0.139 4.139 23 H 0.258 0.742 24 H 0.161 0.839 25 H 0.187 0.813 26 H 0.187 0.813 27 H 0.163 0.837 28 H 0.163 0.837 29 H 0.192 0.808 30 H 0.162 0.838 31 H 0.169 0.831 32 H 0.088 0.912 33 H 0.092 0.908 34 H 0.118 0.882 35 H 0.076 0.924 36 H 0.085 0.915 37 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 0.516 -8.546 -5.765 10.322 hybrid contribution -1.521 -1.788 -0.537 2.408 sum -1.006 -10.334 -6.302 12.146 Atomic orbital electron populations 1.90701 1.17041 1.89816 1.62250 1.17438 0.85909 0.84499 0.76936 1.90660 1.73746 1.32426 1.61677 1.24053 0.95350 0.98556 1.00449 1.20774 0.78649 0.87509 0.77910 1.90584 1.69049 1.36242 1.45550 1.43706 1.33793 1.22578 1.29842 1.18057 0.88869 0.88468 0.93323 1.20813 1.02155 0.98701 0.96563 1.18023 0.96436 0.95739 0.92294 1.20963 0.95068 0.93688 0.97828 1.21023 0.96941 0.94999 1.00214 1.28216 0.79451 0.69147 0.92606 1.93508 1.67365 1.55779 1.35040 1.93514 1.66920 1.55279 1.35969 1.21728 0.95688 0.94777 0.97058 1.17586 0.97510 0.94723 0.94708 1.20876 0.96950 0.96545 0.95253 1.21197 0.94339 0.95600 0.99994 1.22647 0.94227 1.00331 0.97502 1.22789 0.95969 1.02323 0.95467 1.22563 0.94814 1.00569 0.95930 0.74151 0.83857 0.81342 0.81282 0.83664 0.83738 0.80755 0.83786 0.83090 0.91223 0.90781 0.88189 0.92384 0.91482 0.89964 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.68 -20.87 16.57 -20.23 -0.34 -21.21 16 2 C 0.52 14.62 7.00 36.01 0.25 14.87 16 3 O -0.67 -20.69 16.15 -20.23 -0.33 -21.02 16 4 C -0.18 -3.93 1.21 -156.00 -0.19 -4.11 16 5 C 0.56 11.44 6.23 -10.99 -0.07 11.37 16 6 O -0.54 -11.30 13.58 5.56 0.08 -11.22 16 7 N -0.66 -11.42 4.71 -9.89 -0.05 -11.46 16 8 C 0.21 3.08 6.25 -83.75 -0.52 2.56 16 9 C -0.16 -1.76 9.69 -38.96 -0.38 -2.14 16 10 C -0.02 -0.24 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.43 9.73 -39.52 -0.38 -0.81 16 12 C -0.11 -1.05 9.65 -39.64 -0.38 -1.43 16 13 C 0.32 3.85 9.78 -38.67 -0.38 3.47 16 14 O -0.69 -12.47 17.19 -57.73 -0.99 -13.47 16 15 O -0.69 -12.26 17.20 -57.73 -0.99 -13.26 16 16 C -0.08 -0.80 9.49 -38.78 -0.37 -1.17 16 17 C -0.04 -0.47 5.74 -106.81 -0.61 -1.09 16 18 C -0.08 -0.88 9.74 -39.48 -0.38 -1.26 16 19 C -0.09 -1.33 8.55 -39.76 -0.34 -1.67 16 20 C -0.11 -2.01 7.07 -25.83 -0.18 -2.19 16 21 C -0.13 -2.34 7.64 -25.83 -0.20 -2.54 16 22 C -0.10 -2.02 6.97 -25.92 -0.18 -2.21 16 23 H 0.42 7.03 8.41 -40.82 -0.34 6.69 16 24 H 0.14 1.18 8.06 -52.49 -0.42 0.76 16 25 H 0.17 0.67 8.06 -52.49 -0.42 0.25 16 26 H 0.17 1.45 7.73 -52.49 -0.41 1.04 16 27 H 0.33 5.01 8.90 45.56 0.41 5.41 16 28 H 0.33 4.93 8.90 45.56 0.41 5.33 16 29 H 0.18 1.78 7.73 -52.49 -0.41 1.38 16 30 H 0.14 1.25 8.06 -52.49 -0.42 0.83 16 31 H 0.15 2.51 6.40 -52.49 -0.34 2.17 16 32 H 0.07 1.10 8.09 -51.93 -0.42 0.68 16 33 H 0.07 1.37 8.09 -51.93 -0.42 0.95 16 34 H 0.10 2.05 7.03 -51.93 -0.37 1.69 16 35 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 36 H 0.07 1.41 8.09 -51.93 -0.42 0.99 16 37 H 0.08 1.53 7.45 -51.93 -0.39 1.14 16 LS Contribution 325.06 15.07 4.90 4.90 Total: -1.00 -39.13 325.06 -7.03 -46.17 By element: Atomic # 1 Polarization: 34.16 SS G_CDS: -4.38 Total: 29.77 kcal Atomic # 6 Polarization: 15.73 SS G_CDS: -4.93 Total: 10.80 kcal Atomic # 7 Polarization: -11.42 SS G_CDS: -0.05 Total: -11.46 kcal Atomic # 8 Polarization: -77.60 SS G_CDS: -2.57 Total: -80.17 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -39.13 -7.03 -46.17 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. REAL300009850682.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 60.663 kcal (2) G-P(sol) polarization free energy of solvation -39.133 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.531 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.035 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.167 kcal (6) G-S(sol) free energy of system = (1) + (5) 14.496 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.86 seconds