Wall clock time and date at job start Mon Jan 13 2020 22:40:55 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 1.53000 * 1 3 3 C 1.52996 * 109.47600 * 2 1 4 4 C 1.50700 * 109.47292 * 239.99846 * 2 1 3 5 5 O 1.21923 * 120.00006 * 29.99795 * 4 2 1 6 6 O 1.21925 * 119.99987 * 210.00671 * 4 2 1 7 7 C 1.50699 * 109.46991 * 119.99924 * 2 1 3 8 8 C 1.38360 * 119.85412 * 179.97438 * 7 2 1 9 9 C 1.37961 * 120.14396 * 180.02562 * 8 7 2 10 10 C 1.39567 * 119.85485 * 359.97438 * 9 8 7 11 11 C 1.47850 * 120.15004 * 179.97438 * 10 9 8 12 12 O 1.21558 * 119.99264 * 318.93846 * 11 10 9 13 13 N 1.34770 * 120.00459 * 138.93231 * 11 10 9 14 14 C 1.46926 * 120.63159 * 354.19048 * 13 11 10 15 15 C 1.53193 * 108.77477 * 233.58679 * 14 13 11 16 16 C 1.53042 * 109.31432 * 305.36142 * 15 14 13 17 17 C 1.53041 * 109.53131 * 61.36806 * 16 15 14 18 Xx 1.57005 * 109.49517 * 178.68187 * 17 16 15 19 18 O 1.41999 * 120.00122 * 149.99817 * 18 17 16 20 19 O 1.42000 * 119.99911 * 330.00120 * 18 17 16 21 20 C 1.46928 * 120.62671 * 174.17005 * 13 11 10 22 21 C 1.39583 * 119.71167 * 0.24286 * 10 9 8 23 22 C 1.37954 * 119.85171 * 359.52507 * 22 10 9 24 23 H 1.08998 * 109.46722 * 300.00694 * 1 2 3 25 24 H 1.08999 * 109.46803 * 59.99772 * 1 2 3 26 25 H 1.08992 * 109.47020 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47903 * 179.97438 * 3 2 1 28 27 H 1.08999 * 109.47229 * 299.99967 * 3 2 1 29 28 H 1.09000 * 109.47434 * 59.99377 * 3 2 1 30 29 H 1.07998 * 119.92710 * 0.02740 * 8 7 2 31 30 H 1.08006 * 120.07349 * 179.97438 * 9 8 7 32 31 H 1.08997 * 109.58594 * 353.37484 * 14 13 11 33 32 H 1.08998 * 109.58546 * 113.65652 * 14 13 11 34 33 H 1.08999 * 109.49228 * 185.41193 * 15 14 13 35 34 H 1.09000 * 109.49658 * 65.32033 * 15 14 13 36 35 H 1.08993 * 109.46316 * 301.35002 * 16 15 14 37 36 H 1.08998 * 109.45900 * 181.38607 * 16 15 14 38 37 H 1.08998 * 109.50047 * 58.62014 * 17 16 15 39 38 H 0.96696 * 113.99803 * 179.97438 * 19 18 17 40 39 H 0.96702 * 113.99783 * 179.97438 * 20 18 17 41 40 H 1.08998 * 109.59021 * 6.62628 * 21 13 11 42 41 H 1.09007 * 109.58517 * 246.19600 * 21 13 11 43 42 H 1.08007 * 120.07250 * 179.72785 * 22 10 9 44 43 H 1.07994 * 119.93048 * 180.23302 * 23 22 10 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 2.0324 -0.7104 -1.2304 5 8 1.3735 -0.6931 -2.2561 6 8 3.0977 -1.3027 -1.2002 7 6 2.0323 -0.7104 1.2305 8 6 3.3932 -0.8356 1.4462 9 6 3.8597 -1.4852 2.5704 10 6 2.9554 -2.0163 3.4913 11 6 3.4480 -2.7142 4.6980 12 8 4.3982 -3.4682 4.6184 13 7 2.8438 -2.5145 5.8860 14 6 1.7780 -1.5127 6.0247 15 6 2.1379 -0.5658 7.1739 16 6 2.4003 -1.3838 8.4405 17 6 3.5816 -2.3277 8.2044 18 8 4.4170 -4.4506 9.4317 19 8 3.5881 -2.5706 10.7835 20 6 3.2382 -3.2947 7.0669 21 6 1.5837 -1.8905 3.2654 22 6 1.1305 -1.2344 2.1397 23 1 -0.3633 0.5139 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 3.1301 1.4425 0.0005 27 1 1.6768 1.9563 -0.8900 28 1 1.6768 1.9564 0.8899 29 1 4.0919 -0.4238 0.7330 30 1 4.9223 -1.5826 2.7374 31 1 1.6871 -0.9453 5.0985 32 1 0.8336 -2.0117 6.2417 33 1 1.3115 0.1227 7.3502 34 1 3.0331 -0.0013 6.9133 35 1 1.5130 -1.9671 8.6864 36 1 2.6325 -0.7108 9.2658 37 1 4.4634 -1.7466 7.9348 38 1 4.5608 -4.8721 10.2900 39 1 3.7994 -3.1470 11.5307 40 1 4.1107 -3.9029 6.8284 41 1 2.4133 -3.9388 7.3714 42 1 0.8787 -2.3031 3.9720 43 1 0.0695 -1.1331 1.9655 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850838.mol2 44 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 22:40:55 Heat of formation + Delta-G solvation = -53.902377 kcal Electronic energy + Delta-G solvation = -27836.227735 eV Core-core repulsion = 23694.782830 eV Total energy + Delta-G solvation = -4141.444905 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -41.08675 -39.34877 -38.04062 -37.10026 -34.19518 -33.56930 -32.48989 -32.04446 -31.66853 -31.18026 -30.71568 -29.52908 -26.71519 -26.41029 -24.00102 -23.60106 -22.25829 -21.75048 -20.90692 -19.76880 -17.75568 -17.58434 -16.79106 -16.04427 -15.55870 -15.36601 -15.18228 -14.67884 -14.57547 -14.40004 -14.24297 -14.19986 -13.85734 -13.66827 -13.57876 -13.33558 -13.25827 -12.85350 -12.77390 -12.43511 -12.12711 -11.99992 -11.78294 -11.72297 -11.59823 -11.52606 -11.31505 -10.98833 -10.42862 -10.16200 -10.06030 -9.91910 -9.82464 -9.55076 -8.77292 -8.68459 -8.50099 -7.66939 -7.61496 -7.04666 -5.17328 -1.71280 1.11464 1.68862 2.20426 2.53251 3.26103 3.38867 3.64401 3.90442 3.95388 4.02750 4.23831 4.37965 4.69879 4.83906 4.84693 4.96037 5.02215 5.11527 5.14016 5.15704 5.27473 5.30371 5.45818 5.61023 5.70067 5.75414 5.82004 5.90868 6.07436 6.18933 6.20257 6.33093 6.41663 6.44613 6.51454 6.53229 6.76921 6.77421 6.93306 6.98880 7.20545 7.28123 7.64675 7.68710 7.82959 10.42982 10.81525 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.028547 B = 0.003318 C = 0.003133 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 980.598880 B = 8435.746120 C = 8935.426779 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.115 4.115 3 C -0.116 4.116 4 C 0.507 3.493 5 O -0.688 6.688 6 O -0.684 6.684 7 C 0.000 4.000 8 C -0.082 4.082 9 C -0.068 4.068 10 C -0.162 4.162 11 C 0.576 3.424 12 O -0.513 6.513 13 N -0.604 5.604 14 C 0.075 3.925 15 C -0.115 4.115 16 C -0.169 4.169 17 C 0.383 3.617 18 O -0.712 6.712 19 O -0.734 6.734 20 C 0.068 3.932 21 C -0.099 4.099 22 C -0.137 4.137 23 H 0.040 0.960 24 H 0.062 0.938 25 H 0.049 0.951 26 H 0.053 0.947 27 H 0.057 0.943 28 H 0.044 0.956 29 H 0.138 0.862 30 H 0.125 0.875 31 H 0.126 0.874 32 H 0.088 0.912 33 H 0.120 0.880 34 H 0.087 0.913 35 H 0.109 0.891 36 H 0.117 0.883 37 H 0.146 0.854 38 H 0.327 0.673 39 H 0.323 0.677 40 H 0.133 0.867 41 H 0.108 0.892 42 H 0.123 0.877 43 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.411 5.576 18.718 20.023 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 -0.175 4.175 2 C -0.117 4.117 3 C -0.173 4.173 4 C 0.341 3.659 5 O -0.603 6.603 6 O -0.600 6.600 7 C -0.001 4.001 8 C -0.100 4.100 9 C -0.087 4.087 10 C -0.165 4.165 11 C 0.367 3.633 12 O -0.387 6.387 13 N -0.342 5.342 14 C -0.046 4.046 15 C -0.153 4.153 16 C -0.206 4.206 17 C 0.354 3.646 18 O -0.541 6.541 19 O -0.563 6.563 20 C -0.053 4.053 21 C -0.118 4.118 22 C -0.155 4.155 23 H 0.059 0.941 24 H 0.082 0.918 25 H 0.068 0.932 26 H 0.072 0.928 27 H 0.076 0.924 28 H 0.063 0.937 29 H 0.156 0.844 30 H 0.143 0.857 31 H 0.144 0.856 32 H 0.107 0.893 33 H 0.138 0.862 34 H 0.106 0.894 35 H 0.127 0.873 36 H 0.135 0.865 37 H 0.164 0.836 38 H 0.161 0.839 39 H 0.157 0.843 40 H 0.151 0.849 41 H 0.126 0.874 42 H 0.141 0.859 43 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -4.023 5.731 17.004 18.390 hybrid contribution 0.202 -0.950 1.989 2.213 sum -3.821 4.781 18.993 19.955 Atomic orbital electron populations 1.21606 0.94391 1.01107 1.00439 1.21098 0.96411 0.96888 0.97341 1.21540 1.00808 0.94216 1.00744 1.17881 0.84166 0.79175 0.84670 1.90642 1.64587 1.70601 1.34503 1.90641 1.29070 1.52737 1.87524 1.20151 0.93281 0.93405 0.93216 1.21176 0.96038 0.97783 0.94967 1.21108 0.98984 0.95806 0.92761 1.19354 0.94607 1.06440 0.96064 1.18815 0.81380 0.80844 0.82230 1.90836 1.26731 1.36273 1.84871 1.48347 1.38137 1.41169 1.06532 1.22588 0.90364 0.90244 1.01447 1.22385 1.05040 0.97920 0.89944 1.22805 0.98259 0.98678 1.00888 1.32265 1.00430 0.80154 0.51701 1.93459 1.90692 1.45244 1.24754 1.93464 1.89853 1.42232 1.30782 1.22165 1.06715 0.94418 0.82020 1.21116 0.93427 0.98945 0.98294 1.21163 1.00314 0.99846 0.94150 0.94147 0.91847 0.93214 0.92788 0.92406 0.93677 0.84374 0.85686 0.85605 0.89335 0.86184 0.89425 0.87304 0.86512 0.83618 0.83915 0.84300 0.84878 0.87444 0.85900 0.85186 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.12 -2.28 6.73 37.16 0.25 -2.03 16 2 C -0.11 -2.54 0.82 -156.81 -0.13 -2.67 16 3 C -0.12 -2.19 8.27 37.16 0.31 -1.88 16 4 C 0.51 15.31 6.80 36.01 0.24 15.55 16 5 O -0.69 -23.15 17.07 -20.23 -0.35 -23.50 16 6 O -0.68 -22.46 15.44 -20.23 -0.31 -22.77 16 7 C 0.00 0.00 4.67 -104.53 -0.49 -0.49 16 8 C -0.08 -1.57 7.91 -39.64 -0.31 -1.88 16 9 C -0.07 -1.11 9.65 -39.19 -0.38 -1.48 16 10 C -0.16 -2.27 5.09 -104.97 -0.53 -2.81 16 11 C 0.58 7.45 7.31 -12.33 -0.09 7.36 16 12 O -0.51 -8.63 16.36 5.31 0.09 -8.55 16 13 N -0.60 -5.06 2.97 -173.88 -0.52 -5.58 16 14 C 0.08 0.35 4.92 -3.71 -0.02 0.34 16 15 C -0.11 -0.28 6.08 -26.61 -0.16 -0.45 16 16 C -0.17 -0.78 5.10 -26.69 -0.14 -0.91 16 17 C 0.38 2.97 6.08 -26.61 -0.16 2.81 16 18 O -0.71 -12.00 17.05 -57.73 -0.98 -12.99 16 19 O -0.73 -11.74 16.89 -57.73 -0.97 -12.71 16 20 C 0.07 0.59 5.56 -3.71 -0.02 0.57 16 21 C -0.10 -1.26 7.40 -39.18 -0.29 -1.55 16 22 C -0.14 -2.12 8.96 -39.64 -0.36 -2.47 16 23 H 0.04 0.60 7.50 -51.93 -0.39 0.21 16 24 H 0.06 1.29 7.85 -51.93 -0.41 0.88 16 25 H 0.05 0.97 7.50 -51.93 -0.39 0.58 16 26 H 0.05 1.02 7.38 -51.93 -0.38 0.64 16 27 H 0.06 1.11 8.14 -51.93 -0.42 0.69 16 28 H 0.04 0.69 8.14 -51.93 -0.42 0.26 16 29 H 0.14 2.90 6.75 -52.49 -0.35 2.55 16 30 H 0.13 1.90 8.06 -52.48 -0.42 1.48 16 31 H 0.13 0.70 4.80 -51.93 -0.25 0.45 16 32 H 0.09 0.26 8.13 -51.93 -0.42 -0.16 16 33 H 0.12 0.04 8.14 -51.93 -0.42 -0.38 16 34 H 0.09 0.20 8.14 -51.93 -0.42 -0.22 16 35 H 0.11 0.48 8.14 -51.93 -0.42 0.06 16 36 H 0.12 0.61 7.88 -51.93 -0.41 0.20 16 37 H 0.15 0.81 8.14 -51.93 -0.42 0.39 16 38 H 0.33 4.83 8.90 45.56 0.41 5.24 16 39 H 0.32 4.66 8.90 45.56 0.41 5.06 16 40 H 0.13 1.54 6.97 -51.93 -0.36 1.18 16 41 H 0.11 0.86 8.14 -51.93 -0.42 0.44 16 42 H 0.12 1.12 6.70 -52.48 -0.35 0.76 16 43 H 0.13 1.79 5.87 -52.49 -0.31 1.48 16 LS Contribution 347.30 15.07 5.23 5.23 Total: -1.00 -44.38 347.30 -6.68 -51.07 By element: Atomic # 1 Polarization: 28.39 SS G_CDS: -6.60 Total: 21.79 kcal Atomic # 6 Polarization: 10.28 SS G_CDS: -2.27 Total: 8.01 kcal Atomic # 7 Polarization: -5.06 SS G_CDS: -0.52 Total: -5.58 kcal Atomic # 8 Polarization: -77.98 SS G_CDS: -2.53 Total: -80.51 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -44.38 -6.68 -51.07 kcal The number of atoms in the molecule is 43 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. REAL300009850838.mol2 44 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 -2.836 kcal (2) G-P(sol) polarization free energy of solvation -44.381 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.218 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.685 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.066 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds