Wall clock time and date at job start Fri Jan 17 2020 01:16:28 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 O 2 2 C 1.21923 * 1 3 3 O 1.21920 * 120.00086 * 2 1 4 4 C 1.50703 * 120.00261 * 179.97438 * 2 1 3 5 5 N 1.46898 * 109.47191 * 190.00546 * 4 2 1 6 6 H 1.00895 * 109.46610 * 186.60759 * 5 4 2 7 7 H 1.00896 * 109.46933 * 306.60102 * 5 4 2 8 8 C 1.46901 * 109.47297 * 66.60362 * 5 4 2 9 9 C 1.50702 * 109.46728 * 179.97438 * 8 5 4 10 10 C 1.38361 * 119.87655 * 269.72059 * 9 8 5 11 11 C 1.37983 * 120.12049 * 179.76694 * 10 9 8 12 12 C 1.39390 * 119.87227 * 0.53641 * 11 10 9 13 Xx 1.57000 * 120.11762 * 179.70030 * 12 11 10 14 13 O 1.42001 * 120.00318 * 180.02562 * 13 12 11 15 14 O 1.42006 * 119.99861 * 0.02562 * 13 12 11 16 15 C 1.39383 * 119.76141 * 359.71731 * 12 11 10 17 16 C 1.37974 * 119.87781 * 0.02562 * 16 12 11 18 17 C 1.53000 * 109.46982 * 70.00308 * 4 2 1 19 18 C 1.54342 * 110.30617 * 61.90501 * 18 4 2 20 19 C 1.54339 * 102.57921 * 145.17860 * 19 18 4 21 20 C 1.51673 * 105.02394 * 333.88738 * 20 19 18 22 21 C 1.38451 * 130.31889 * 197.10117 * 21 20 19 23 22 C 1.38145 * 120.21552 * 179.80583 * 22 21 20 24 23 C 1.38212 * 119.93653 * 359.97438 * 23 22 21 25 24 C 1.38155 * 119.93149 * 0.02562 * 24 23 22 26 25 C 1.38264 * 109.83011 * 16.92213 * 21 20 19 27 26 H 1.08996 * 109.46763 * 310.00678 * 4 2 1 28 27 H 1.08997 * 109.46808 * 299.99771 * 8 5 4 29 28 H 1.08999 * 109.47035 * 60.00051 * 8 5 4 30 29 H 1.08005 * 119.94211 * 0.03153 * 10 9 8 31 30 H 1.07996 * 120.06110 * 180.23454 * 11 10 9 32 31 H 0.96699 * 114.00232 * 179.97438 * 14 13 12 33 32 H 0.96706 * 113.99637 * 180.02562 * 15 13 12 34 33 H 1.08004 * 120.06162 * 179.97438 * 16 12 11 35 34 H 1.07995 * 119.94197 * 179.97438 * 17 16 12 36 35 H 1.09002 * 110.34404 * 299.77875 * 18 4 2 37 36 H 1.09003 * 110.82482 * 263.51184 * 19 18 4 38 37 H 1.09002 * 110.81496 * 26.85220 * 19 18 4 39 38 H 1.09003 * 110.30094 * 92.66990 * 20 19 18 40 39 H 1.08998 * 110.30513 * 214.82233 * 20 19 18 41 40 H 1.07997 * 119.89174 * 359.80021 * 22 21 20 42 41 H 1.07998 * 120.03358 * 179.97438 * 23 22 21 43 42 H 1.07993 * 120.03660 * 179.97438 * 24 23 22 44 43 H 1.08004 * 119.88737 * 179.97438 * 25 24 23 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 1.8288 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 7 3.3988 -1.0470 0.2411 6 1 3.9185 -1.9052 0.1340 7 1 3.7340 -0.3657 -0.4233 8 6 3.5800 -0.5316 1.6047 9 6 5.0430 -0.2675 1.8515 10 6 5.8447 -1.2659 2.3758 11 6 7.1860 -1.0311 2.5993 12 6 7.7303 0.2182 2.3063 13 8 9.8061 1.7677 2.2662 14 8 10.0806 -0.5307 3.0978 15 6 6.9169 1.2220 1.7833 16 6 5.5782 0.9746 1.5588 17 6 1.8006 -1.9940 -1.3546 18 6 2.3908 -1.1177 -2.4798 19 6 2.9583 -2.1663 -3.4599 20 6 3.2607 -3.3813 -2.6039 21 6 4.0561 -4.4844 -2.8635 22 6 4.1889 -5.4836 -1.9188 23 6 3.5264 -5.3823 -0.7100 24 6 2.7322 -4.2824 -0.4492 25 6 2.5974 -3.2803 -1.3950 26 1 1.5823 -1.9497 0.7880 27 1 3.0185 0.3955 1.7202 28 1 3.2179 -1.2676 2.3225 29 1 5.4209 -2.2321 2.6065 30 1 7.8117 -1.8122 3.0050 31 1 10.7507 1.8422 2.4591 32 1 11.0027 -0.2672 3.2224 33 1 7.3335 2.1919 1.5549 34 1 4.9469 1.7517 1.1540 35 1 0.7467 -2.1959 -1.5459 36 1 1.6118 -0.5230 -2.9568 37 1 3.1845 -0.4769 -2.0957 38 1 2.2166 -2.4146 -4.2191 39 1 3.8691 -1.7928 -3.9277 40 1 4.5744 -4.5641 -3.8076 41 1 4.8098 -6.3429 -2.1245 42 1 3.6287 -6.1627 0.0295 43 1 2.2144 -4.2042 0.4954 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=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 REAL300018593510.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:16:28 Heat of formation + Delta-G solvation = 115.122932 kcal Electronic energy + Delta-G solvation = -28333.125925 eV Core-core repulsion = 24274.896158 eV Total energy + Delta-G solvation = -4058.229768 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.10 seconds Orbital eigenvalues (eV) -43.30475 -41.56304 -40.47511 -38.50981 -37.07637 -34.65102 -34.07324 -33.35081 -33.15452 -32.70752 -32.57721 -30.70677 -30.03309 -27.59830 -26.57452 -24.87624 -24.09033 -23.34453 -22.63311 -21.99308 -20.90220 -19.85629 -19.26526 -18.15997 -17.45341 -17.32192 -17.25391 -16.81668 -16.68674 -16.35893 -16.33393 -15.79533 -15.67312 -15.66092 -15.23196 -15.04551 -15.02272 -14.80785 -14.53088 -14.41015 -14.33060 -13.99235 -13.97012 -13.91277 -13.19518 -13.06708 -12.59909 -12.40740 -12.32437 -12.10862 -11.41785 -11.27013 -11.23131 -11.20141 -10.24919 -10.05212 -9.98941 -9.97773 -9.81005 -9.56734 -6.38325 -3.24369 -1.28989 -0.90708 -0.12019 -0.02369 0.47853 1.41159 1.95388 2.28164 2.37295 2.43876 2.55325 2.69859 2.73489 2.83628 2.92009 2.95324 3.03107 3.13185 3.32036 3.49393 3.62603 3.65336 3.67684 3.69649 3.73990 3.82166 3.89358 3.91091 3.94008 3.94409 4.11374 4.16394 4.18322 4.32060 4.37187 4.42323 4.47213 4.47702 4.60712 4.71035 4.79848 4.82329 5.07045 5.17871 5.22053 5.59084 6.37673 6.56316 8.17591 8.42814 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.630 6.630 2 C 0.498 3.502 3 O -0.670 6.670 4 C -0.046 4.046 5 N -0.483 5.483 6 H 0.407 0.593 7 H 0.425 0.575 8 C 0.042 3.958 9 C -0.141 4.141 10 C -0.056 4.056 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.648 6.648 14 O -0.656 6.656 15 C -0.107 4.107 16 C -0.044 4.044 17 C -0.045 4.045 18 C -0.119 4.119 19 C -0.088 4.088 20 C -0.085 4.085 21 C -0.104 4.104 22 C -0.107 4.107 23 C -0.117 4.117 24 C -0.113 4.113 25 C -0.132 4.132 26 H 0.134 0.866 27 H 0.165 0.835 28 H 0.136 0.864 29 H 0.169 0.831 30 H 0.178 0.822 31 H 0.341 0.659 32 H 0.341 0.659 33 H 0.180 0.820 34 H 0.180 0.820 35 H 0.130 0.870 36 H 0.098 0.902 37 H 0.066 0.934 38 H 0.091 0.909 39 H 0.083 0.917 40 H 0.126 0.874 41 H 0.129 0.871 42 H 0.129 0.871 43 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.422 -8.330 -0.341 9.438 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 -0.539 6.539 2 C 0.327 3.673 3 O -0.585 6.585 4 C -0.151 4.151 5 N 0.023 4.977 6 H 0.238 0.762 7 H 0.261 0.739 8 C -0.080 4.080 9 C -0.142 4.142 10 C -0.074 4.074 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.477 6.477 14 O -0.485 6.485 15 C -0.124 4.124 16 C -0.062 4.062 17 C -0.064 4.064 18 C -0.157 4.157 19 C -0.125 4.125 20 C -0.085 4.085 21 C -0.122 4.122 22 C -0.125 4.125 23 C -0.135 4.135 24 C -0.131 4.131 25 C -0.132 4.132 26 H 0.152 0.848 27 H 0.182 0.818 28 H 0.154 0.846 29 H 0.187 0.813 30 H 0.195 0.805 31 H 0.177 0.823 32 H 0.176 0.824 33 H 0.197 0.803 34 H 0.197 0.803 35 H 0.147 0.853 36 H 0.117 0.883 37 H 0.084 0.916 38 H 0.110 0.890 39 H 0.102 0.898 40 H 0.144 0.856 41 H 0.147 0.853 42 H 0.147 0.853 43 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 2.470 -8.144 -0.376 8.519 hybrid contribution 2.649 -0.307 0.169 2.672 sum 5.120 -8.451 -0.206 9.883 Atomic orbital electron populations 1.90920 1.15854 1.87833 1.59275 1.17839 0.87032 0.84081 0.78300 1.90813 1.73054 1.31637 1.63046 1.25383 0.77507 1.10396 1.01836 1.44185 1.18022 1.18940 1.16531 0.76220 0.73881 1.22543 0.94450 1.08695 0.82308 1.20107 0.94931 0.95278 1.03837 1.21211 0.88707 1.00366 0.97132 1.21645 0.93791 0.96593 1.00655 1.28954 0.48380 0.92341 0.98728 1.93456 1.27200 1.37208 1.89854 1.93450 1.27425 1.37449 1.90164 1.21762 0.89959 1.02407 0.98299 1.21450 0.90656 0.97414 0.96680 1.20950 1.03168 0.90480 0.91777 1.22433 1.01011 0.96786 0.95450 1.21220 1.02148 0.91520 0.97604 1.20722 0.96346 0.96197 0.95250 1.20787 0.98508 0.93032 0.99841 1.21234 0.99165 0.98584 0.93551 1.21153 0.97110 0.97614 0.97604 1.20718 0.99359 0.93562 0.99437 1.20671 0.99489 0.97096 0.95943 0.84829 0.81758 0.84628 0.81346 0.80468 0.82264 0.82356 0.80277 0.80282 0.85275 0.88346 0.91596 0.89049 0.89808 0.85645 0.85320 0.85296 0.85870 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 O -0.63 -7.29 18.00 -20.23 -0.36 -7.65 16 2 C 0.50 2.37 6.12 36.01 0.22 2.59 16 3 O -0.67 -4.33 15.32 -20.23 -0.31 -4.64 16 4 C -0.05 0.19 2.05 -68.86 -0.14 0.05 16 5 N -0.48 4.62 1.38 -109.22 -0.15 4.46 16 6 H 0.41 -5.05 7.07 -39.29 -0.28 -5.33 16 7 H 0.43 -4.00 5.99 -39.29 -0.24 -4.24 16 8 C 0.04 -0.42 5.14 -4.97 -0.03 -0.45 16 9 C -0.14 1.39 5.36 -104.53 -0.56 0.83 16 10 C -0.06 0.56 9.68 -39.63 -0.38 0.18 16 11 C -0.11 0.66 9.75 -39.25 -0.38 0.28 16 12 C 0.33 -0.85 9.80 -38.73 -0.38 -1.23 16 13 O -0.65 -3.65 17.25 -57.73 -1.00 -4.64 16 14 O -0.66 -3.54 17.25 -57.73 -1.00 -4.54 16 15 C -0.11 0.55 9.75 -39.25 -0.38 0.16 16 16 C -0.04 0.36 9.68 -39.63 -0.38 -0.03 16 17 C -0.05 0.16 2.80 -90.74 -0.25 -0.09 16 18 C -0.12 0.43 5.86 -25.33 -0.15 0.28 16 19 C -0.09 0.38 6.79 -26.70 -0.18 0.20 16 20 C -0.09 0.35 6.15 -104.05 -0.64 -0.29 16 21 C -0.10 0.41 10.04 -39.54 -0.40 0.01 16 22 C -0.11 0.47 10.05 -39.63 -0.40 0.07 16 23 C -0.12 0.60 10.05 -39.62 -0.40 0.20 16 24 C -0.11 0.64 9.44 -39.53 -0.37 0.27 16 25 C -0.13 0.65 4.42 -104.21 -0.46 0.19 16 26 H 0.13 -0.78 7.89 -51.93 -0.41 -1.19 16 27 H 0.16 -1.09 6.10 -51.93 -0.32 -1.40 16 28 H 0.14 -1.71 8.04 -51.93 -0.42 -2.12 16 29 H 0.17 -2.25 8.06 -52.48 -0.42 -2.67 16 30 H 0.18 -0.99 7.77 -52.49 -0.41 -1.40 16 31 H 0.34 1.10 8.90 45.56 0.41 1.51 16 32 H 0.34 1.07 8.90 45.56 0.41 1.47 16 33 H 0.18 -0.78 7.77 -52.48 -0.41 -1.19 16 34 H 0.18 -1.61 8.06 -52.49 -0.42 -2.04 16 35 H 0.13 -0.12 8.14 -51.93 -0.42 -0.54 16 36 H 0.10 -0.13 8.14 -51.93 -0.42 -0.55 16 37 H 0.07 -0.36 5.96 -51.93 -0.31 -0.66 16 38 H 0.09 -0.33 8.14 -51.93 -0.42 -0.76 16 39 H 0.08 -0.44 8.14 -51.93 -0.42 -0.87 16 40 H 0.13 -0.59 8.06 -52.49 -0.42 -1.01 16 41 H 0.13 -0.69 8.06 -52.49 -0.42 -1.11 16 42 H 0.13 -0.82 8.06 -52.49 -0.42 -1.24 16 43 H 0.12 -0.91 7.91 -52.48 -0.41 -1.32 16 LS Contribution 357.28 15.07 5.38 5.38 Total: 0.00 -25.79 357.28 -9.29 -35.08 By element: Atomic # 1 Polarization: -20.48 SS G_CDS: -6.19 Total: -26.67 kcal Atomic # 6 Polarization: 8.89 SS G_CDS: -5.67 Total: 3.22 kcal Atomic # 7 Polarization: 4.62 SS G_CDS: -0.15 Total: 4.46 kcal Atomic # 8 Polarization: -18.81 SS G_CDS: -2.67 Total: -21.48 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -25.79 -9.29 -35.08 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. REAL300018593510.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 150.203 kcal (2) G-P(sol) polarization free energy of solvation -25.787 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.416 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.080 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.123 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds