Wall clock time and date at job start Mon Jan 13 2020 18:01:33 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50223 * 294.22365 * 4 3 2 6 Xx 1.42022 * 108.84185 * 240.00303 * 5 4 3 7 6 O 1.42001 * 126.49212 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03112 * 0.03543 * 6 5 4 9 8 C 1.39049 * 132.97776 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.71206 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05763 * 359.97392 * 10 9 8 12 11 C 1.38412 * 120.37831 * 0.02815 * 11 10 9 13 12 C 1.37933 * 120.07341 * 359.97438 * 12 11 10 14 13 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 15 14 C 1.47423 * 125.64665 * 179.69389 * 14 2 1 16 15 C 1.54694 * 104.94380 * 204.07893 * 15 14 2 17 16 C 1.55161 * 101.67242 * 323.27484 * 16 15 14 18 17 C 1.47018 * 125.65319 * 0.02562 * 14 2 1 19 18 C 1.50708 * 109.87877 * 298.31908 * 18 14 2 20 19 N 1.32097 * 126.53273 * 314.68405 * 19 18 14 21 20 N 1.28946 * 107.64451 * 179.87464 * 20 19 18 22 21 N 1.28784 * 108.88798 * 0.39416 * 21 20 19 23 22 N 1.28946 * 108.89305 * 359.75244 * 22 21 20 24 23 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 25 24 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 26 25 H 1.08998 * 109.50160 * 54.30162 * 4 3 2 27 26 H 0.96705 * 113.99333 * 0.06462 * 7 6 5 28 27 H 1.08004 * 120.14455 * 0.04131 * 9 8 6 29 28 H 1.08000 * 119.96902 * 179.97438 * 10 9 8 30 29 H 1.07997 * 119.81085 * 180.02562 * 11 10 9 31 30 H 1.08006 * 119.95990 * 179.97438 * 12 11 10 32 31 H 1.09006 * 110.36725 * 323.00979 * 15 14 2 33 32 H 1.09004 * 110.36765 * 85.32456 * 15 14 2 34 33 H 1.09002 * 111.10157 * 205.11326 * 16 15 14 35 34 H 1.08997 * 110.84784 * 81.33701 * 16 15 14 36 35 H 1.08997 * 110.72119 * 276.97618 * 17 16 15 37 36 H 1.08994 * 110.71533 * 153.69839 * 17 16 15 38 37 H 1.08999 * 109.88073 * 59.47652 * 18 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2436 2.4712 -1.2273 6 8 -0.0668 4.1004 -3.1460 7 6 1.4436 4.5428 -0.9882 8 6 2.0097 5.8059 -1.1211 9 6 2.8454 6.2889 -0.1333 10 6 3.1165 5.5180 0.9831 11 6 2.5547 4.2603 1.1185 12 6 1.7186 3.7676 0.1384 13 7 1.8866 -1.1672 0.0005 14 6 3.3537 -1.3123 -0.0058 15 6 3.6136 -2.7114 -0.6125 16 6 2.4338 -3.5316 -0.0267 17 6 1.2805 -2.5066 0.0006 18 6 0.4562 -2.6960 1.2480 19 7 0.8109 -2.3795 2.4804 20 7 -0.1661 -2.6937 3.2612 21 7 -1.1156 -3.2038 2.5563 22 7 -0.7563 -3.2155 1.3180 23 1 2.5930 1.3628 -0.8900 24 1 2.5929 1.3629 0.8900 25 1 0.2795 2.3551 0.8335 26 1 -0.6455 3.4402 -3.5514 27 1 1.7966 6.4068 -1.9928 28 1 3.2877 7.2692 -0.2324 29 1 3.7703 5.8997 1.7533 30 1 2.7713 3.6641 1.9927 31 1 3.8087 -0.5393 -0.6252 32 1 3.7441 -1.2636 1.0107 33 1 4.5711 -3.1119 -0.2794 34 1 3.5638 -2.6777 -1.7008 35 1 2.6669 -3.8772 0.9804 36 1 2.1879 -4.3713 -0.6766 37 1 0.6537 -2.6299 -0.8826 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=WATER REAL300019674442.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 18:01:33 Heat of formation + Delta-G solvation = 131.104179 kcal Electronic energy + Delta-G solvation = -26230.039932 eV Core-core repulsion = 22243.137450 eV Total energy + Delta-G solvation = -3986.902481 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 7.66 seconds Orbital eigenvalues (eV) -43.38657 -41.33036 -40.73370 -38.61291 -36.72081 -33.27211 -32.88150 -32.83376 -32.64148 -32.41784 -31.79602 -30.68704 -29.12835 -25.93918 -24.56122 -23.55149 -23.02233 -22.66832 -22.24156 -21.40204 -19.90676 -18.48974 -17.60555 -17.42601 -17.09042 -16.81043 -16.37764 -16.08264 -15.85650 -15.42979 -15.41266 -15.13589 -14.71938 -14.60658 -14.31291 -14.22403 -13.99849 -13.75771 -13.65053 -13.37786 -12.88250 -12.73300 -12.45209 -12.34214 -12.13570 -11.72689 -11.28105 -11.26188 -11.05189 -10.97504 -10.72646 -10.67725 -10.66587 -10.32521 -9.99024 -9.88102 -9.63594 -6.88391 -2.85099 -0.57705 -0.31473 1.62845 1.83818 2.09634 2.13030 2.34570 2.79710 2.85843 3.38184 3.44537 3.56173 3.72211 3.73710 3.77042 3.81999 3.92899 3.99423 4.10356 4.21228 4.23065 4.35149 4.53157 4.57121 4.61923 4.73383 4.74983 4.86337 4.88429 4.92182 5.00886 5.09096 5.16149 5.30493 5.36402 5.39657 5.45420 5.63551 5.90100 6.28984 6.38025 6.59259 7.23117 9.01054 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.017804 B = 0.004194 C = 0.004133 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1572.272348 B = 6674.008978 C = 6773.433468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.592 6.592 2 C 0.513 3.487 3 C -0.131 4.131 4 C 0.116 3.884 5 O -0.468 6.468 6 O -0.758 6.758 7 C 0.262 3.738 8 C -0.112 4.112 9 C -0.041 4.041 10 C -0.064 4.064 11 C -0.067 4.067 12 C -0.080 4.080 13 N -0.607 5.607 14 C 0.093 3.907 15 C -0.111 4.111 16 C -0.111 4.111 17 C 0.238 3.762 18 C 0.073 3.927 19 N -0.384 5.384 20 N -0.221 5.221 21 N -0.226 5.226 22 N -0.417 5.417 23 H 0.120 0.880 24 H 0.139 0.861 25 H 0.070 0.930 26 H 0.328 0.672 27 H 0.185 0.815 28 H 0.224 0.776 29 H 0.215 0.785 30 H 0.196 0.804 31 H 0.114 0.886 32 H 0.077 0.923 33 H 0.122 0.878 34 H 0.093 0.907 35 H 0.061 0.939 36 H 0.095 0.905 37 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.505 22.852 -3.423 34.415 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 -0.472 6.472 2 C 0.304 3.696 3 C -0.171 4.171 4 C 0.052 3.948 5 O -0.415 6.415 6 O -0.587 6.587 7 C 0.254 3.746 8 C -0.130 4.130 9 C -0.058 4.058 10 C -0.081 4.081 11 C -0.084 4.084 12 C -0.080 4.080 13 N -0.341 5.341 14 C -0.028 4.028 15 C -0.149 4.149 16 C -0.150 4.150 17 C 0.131 3.869 18 C -0.211 4.211 19 N -0.249 5.249 20 N -0.214 5.214 21 N -0.218 5.218 22 N -0.281 5.281 23 H 0.138 0.862 24 H 0.157 0.843 25 H 0.087 0.913 26 H 0.161 0.839 27 H 0.202 0.798 28 H 0.241 0.759 29 H 0.232 0.768 30 H 0.213 0.787 31 H 0.132 0.868 32 H 0.096 0.904 33 H 0.140 0.860 34 H 0.112 0.888 35 H 0.080 0.920 36 H 0.113 0.887 37 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges 24.545 23.284 -2.382 33.916 hybrid contribution -2.175 -1.523 -1.606 3.103 sum 22.370 21.761 -3.988 31.462 Atomic orbital electron populations 1.90748 1.17317 1.87792 1.51298 1.21100 0.87457 0.86044 0.75036 1.22232 0.98697 0.89081 1.07076 1.20256 0.92695 0.89780 0.92117 1.95107 1.61565 1.55038 1.29809 1.93359 1.70624 1.42428 1.52318 1.30102 0.82966 0.92023 0.69508 1.22360 0.96052 0.90412 1.04131 1.22120 0.92806 1.02465 0.88366 1.22328 0.96512 0.90687 0.98598 1.21691 0.92420 0.97926 0.96378 1.22246 0.99678 0.94727 0.91390 1.48607 1.09244 1.03772 1.72464 1.22681 0.77482 1.00075 1.02526 1.22783 0.98228 0.92463 1.01408 1.22598 0.93463 0.96734 1.02218 1.19470 0.93591 0.84711 0.89171 1.26120 0.93641 1.05132 0.96225 1.74395 1.25155 1.24407 1.00896 1.77797 0.97974 1.17852 1.27731 1.77844 1.24848 1.21665 0.97416 1.74536 1.14230 1.24570 1.14736 0.86194 0.84307 0.91311 0.83859 0.79830 0.75937 0.76836 0.78700 0.86831 0.90432 0.85953 0.88832 0.91986 0.88665 0.92597 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 135. 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 -0.59 -35.92 15.28 9.99 0.15 -35.76 16 2 C 0.51 23.39 7.52 87.66 0.66 24.04 16 3 C -0.13 -3.99 4.40 29.85 0.13 -3.86 16 4 C 0.12 4.02 3.12 29.79 0.09 4.11 16 5 O -0.47 -22.71 13.97 -122.16 -1.71 -24.42 16 6 O -0.76 -36.41 18.54 -128.57 -2.38 -38.80 16 7 C 0.26 5.87 10.27 22.77 0.23 6.11 16 8 C -0.11 -0.97 10.09 22.43 0.23 -0.74 16 9 C -0.04 0.12 10.04 22.27 0.22 0.35 16 10 C -0.06 0.24 10.04 22.34 0.22 0.46 16 11 C -0.07 -0.35 10.04 22.24 0.22 -0.12 16 12 C -0.08 -1.53 5.56 -19.69 -0.11 -1.64 16 13 N -0.61 -24.56 3.06 -792.61 -2.42 -26.98 16 14 C 0.09 2.32 6.68 86.78 0.58 2.90 16 15 C -0.11 -2.39 7.07 31.91 0.23 -2.17 16 16 C -0.11 -3.77 6.47 31.78 0.21 -3.56 16 17 C 0.24 11.25 3.40 44.60 0.15 11.40 16 18 C 0.07 4.45 6.30 138.59 0.87 5.32 16 19 N -0.38 -24.40 12.43 -51.29 -0.64 -25.04 16 20 N -0.22 -15.23 13.47 37.02 0.50 -14.74 16 21 N -0.23 -16.05 13.47 37.02 0.50 -15.55 16 22 N -0.42 -28.72 12.43 -51.29 -0.64 -29.36 16 23 H 0.12 3.01 7.84 -2.39 -0.02 3.00 16 24 H 0.14 2.86 8.14 -2.39 -0.02 2.84 16 25 H 0.07 2.83 7.93 -2.39 -0.02 2.81 16 26 H 0.33 15.49 9.30 -74.05 -0.69 14.80 16 27 H 0.18 1.27 8.06 -2.91 -0.02 1.24 16 28 H 0.22 -2.81 8.06 -2.91 -0.02 -2.83 16 29 H 0.21 -2.74 8.06 -2.91 -0.02 -2.77 16 30 H 0.20 0.12 8.06 -2.91 -0.02 0.10 16 31 H 0.11 1.89 7.48 -2.38 -0.02 1.87 16 32 H 0.08 1.86 8.14 -2.38 -0.02 1.84 16 33 H 0.12 1.76 8.14 -2.39 -0.02 1.74 16 34 H 0.09 1.72 8.14 -2.39 -0.02 1.70 16 35 H 0.06 2.34 7.84 -2.39 -0.02 2.32 16 36 H 0.09 2.89 8.14 -2.39 -0.02 2.87 16 37 H 0.06 2.85 8.14 -2.39 -0.02 2.83 16 Total: -1.00 -129.99 325.13 -3.67 -133.66 By element: Atomic # 1 Polarization: 35.34 SS G_CDS: -0.97 Total: 34.36 kcal Atomic # 6 Polarization: 38.67 SS G_CDS: 3.94 Total: 42.61 kcal Atomic # 7 Polarization: -108.95 SS G_CDS: -2.70 Total: -111.65 kcal Atomic # 8 Polarization: -95.04 SS G_CDS: -3.94 Total: -98.98 kcal Total: -129.99 -3.67 -133.66 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. REAL300019674442.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 264.765 kcal (2) G-P(sol) polarization free energy of solvation -129.991 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.670 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -133.660 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.104 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.66 seconds