Wall clock time and date at job start Tue Jan 14 2020 11:23:35 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 1.22026 * 1 3 3 O 1.22017 * 119.99826 * 2 1 4 4 C 1.49686 * 120.00222 * 180.02562 * 2 1 3 5 5 O 1.21318 * 119.99712 * 5.87371 * 4 2 1 6 6 N 1.34766 * 120.00205 * 185.87458 * 4 2 1 7 7 C 1.46968 * 120.59651 * 174.73142 * 6 4 2 8 8 C 1.53368 * 108.63375 * 235.24760 * 7 6 4 9 9 N 1.46965 * 108.63750 * 310.57073 * 8 7 6 10 10 C 1.34774 * 120.59638 * 235.20460 * 9 8 7 11 11 O 1.21586 * 120.00013 * 185.17376 * 10 9 8 12 12 N 1.34772 * 120.00290 * 5.17602 * 10 9 8 13 13 C 1.39175 * 120.00383 * 185.94141 * 12 10 9 14 14 C 1.35167 * 120.00958 * 25.11445 * 13 12 10 15 15 C 1.40116 * 122.28417 * 179.69683 * 14 13 12 16 16 C 1.34673 * 122.50413 * 0.27486 * 15 14 13 17 17 C 1.47646 * 120.35144 * 359.97438 * 16 15 14 18 18 C 1.48104 * 117.50140 * 0.02562 * 17 16 15 19 19 N 1.32254 * 116.67447 * 179.97438 * 18 17 16 20 Xx 1.67119 * 100.49804 * 359.97438 * 19 18 17 21 20 N 1.32732 * 125.96488 * 180.02562 * 17 16 15 22 21 C 1.46972 * 118.80876 * 55.47932 * 9 8 7 23 22 C 1.46965 * 120.59632 * 354.75182 * 6 4 2 24 23 H 1.09002 * 109.60821 * 115.50047 * 7 6 4 25 24 H 1.08996 * 109.74937 * 355.07503 * 7 6 4 26 25 H 1.09001 * 109.60803 * 190.83009 * 8 7 6 27 26 H 1.09000 * 109.75263 * 70.40283 * 8 7 6 28 27 H 0.97006 * 119.99735 * 5.94749 * 12 10 9 29 28 H 1.08005 * 118.85523 * 359.97177 * 14 13 12 30 29 H 1.08008 * 118.74825 * 180.25319 * 15 14 13 31 30 H 1.08000 * 119.82249 * 180.02562 * 16 15 14 32 31 H 1.09001 * 109.60693 * 64.26602 * 22 9 8 33 32 H 1.08996 * 109.60882 * 184.77617 * 22 9 8 34 33 H 1.09001 * 109.61317 * 244.50052 * 23 6 4 35 34 H 1.09001 * 109.60636 * 5.00889 * 23 6 4 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 1.2203 0.0000 0.0000 3 8 1.8303 1.0567 0.0000 4 6 1.9687 -1.2963 -0.0006 5 8 1.3669 -2.3441 -0.1086 6 7 3.3111 -1.2994 0.1189 7 6 4.0488 -2.5652 0.2357 8 6 4.9018 -2.5194 1.5094 9 7 5.6543 -1.2571 1.5256 10 6 6.9967 -1.2602 1.6460 11 8 7.5999 -0.2099 1.7529 12 7 7.6704 -2.4274 1.6479 13 6 9.0399 -2.4401 1.8956 14 6 9.6070 -1.4421 2.6094 15 6 10.9790 -1.4104 2.8921 16 6 11.8274 -2.3668 2.4688 17 6 11.3295 -3.5076 1.6748 18 6 9.8805 -3.5491 1.3714 19 7 9.4523 -4.5777 0.6588 20 7 12.0630 -4.5082 1.2030 21 6 4.9162 0.0089 1.4144 22 6 4.0636 -0.0371 0.1351 23 1 4.6947 -2.6936 -0.6329 24 1 3.3465 -3.3966 0.2954 25 1 5.5965 -3.3594 1.5148 26 1 4.2571 -2.5723 2.3867 27 1 7.2009 -3.2587 1.4764 28 1 8.9801 -0.6438 2.9784 29 1 11.3711 -0.5874 3.4713 30 1 12.8775 -2.2992 2.7122 31 1 4.2701 0.1332 2.2835 32 1 5.6202 0.8390 1.3571 33 1 4.7106 0.0145 -0.7406 34 1 3.3689 0.8029 0.1297 RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300013458630.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:23:35 Heat of formation + Delta-G solvation = 30.006911 kcal Electronic energy + Delta-G solvation = -26074.165261 eV Core-core repulsion = 21933.390039 eV Total energy + Delta-G solvation = -4140.775222 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 302.107 amu Computer time = 2.63 seconds Orbital eigenvalues (eV) -42.28288 -41.29393 -39.84810 -39.02925 -38.18635 -36.42994 -35.93383 -35.13550 -34.60799 -33.00817 -32.27760 -29.93299 -28.73939 -26.58075 -25.86848 -24.84259 -23.52052 -22.24108 -22.13184 -20.90413 -20.23730 -19.27790 -18.22052 -17.78286 -17.49760 -17.26435 -16.85542 -16.58331 -16.44750 -16.24364 -15.77685 -15.70484 -15.33922 -15.28584 -14.99879 -14.92391 -14.57903 -14.03611 -14.02739 -13.58012 -13.34738 -13.06986 -12.91528 -12.58691 -12.56234 -12.43317 -12.27218 -11.80737 -11.36270 -11.07023 -10.64936 -10.50577 -10.25121 -9.49434 -9.34709 -9.21952 -8.86712 -2.81332 -1.31261 0.50543 0.97094 1.04444 1.10244 1.75946 1.97067 2.37633 2.45702 2.71114 3.17113 3.33966 3.50645 3.54988 3.71139 3.77907 3.97018 4.09857 4.12194 4.20835 4.32897 4.46917 4.52148 4.58358 4.66582 4.73386 4.89691 5.01828 5.08726 5.20515 5.25677 5.29794 5.46588 5.56584 5.60805 5.83935 6.17438 6.46520 6.87488 7.09859 7.53706 7.90537 Molecular weight = 302.11amu Principal moments of inertia in cm(-1) A = 0.032937 B = 0.003531 C = 0.003263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 849.892272 B = 7926.957776 C = 8577.726811 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.485 3.515 3 O -0.649 6.649 4 C 0.460 3.540 5 O -0.574 6.574 6 N -0.586 5.586 7 C 0.082 3.918 8 C 0.105 3.895 9 N -0.616 5.616 10 C 0.713 3.287 11 O -0.577 6.577 12 N -0.661 5.661 13 C 0.213 3.787 14 C -0.142 4.142 15 C 0.018 3.982 16 C -0.117 4.117 17 C 0.199 3.801 18 C 0.152 3.848 19 N -0.461 5.461 20 N -0.305 5.305 21 C 0.130 3.870 22 C 0.026 3.974 23 H 0.080 0.920 24 H 0.094 0.906 25 H 0.116 0.884 26 H 0.088 0.912 27 H 0.417 0.583 28 H 0.167 0.833 29 H 0.203 0.797 30 H 0.203 0.797 31 H 0.075 0.925 32 H 0.116 0.884 33 H 0.065 0.935 34 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.383 -2.395 10.967 28.672 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 0.318 3.682 3 O -0.565 6.565 4 C 0.247 3.753 5 O -0.454 6.454 6 N -0.322 5.322 7 C -0.041 4.041 8 C -0.019 4.019 9 N -0.352 5.352 10 C 0.416 3.584 11 O -0.455 6.455 12 N -0.308 5.308 13 C 0.108 3.892 14 C -0.170 4.170 15 C -0.005 4.005 16 C -0.143 4.143 17 C -0.028 4.028 18 C -0.082 4.082 19 N -0.219 5.219 20 N -0.063 5.063 21 C 0.007 3.993 22 C -0.095 4.095 23 H 0.098 0.902 24 H 0.112 0.888 25 H 0.134 0.866 26 H 0.106 0.894 27 H 0.257 0.743 28 H 0.185 0.815 29 H 0.220 0.780 30 H 0.220 0.780 31 H 0.093 0.907 32 H 0.134 0.866 33 H 0.083 0.917 34 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 26.447 -4.201 9.563 28.435 hybrid contribution -0.723 -0.504 -0.309 0.934 sum 25.724 -4.704 9.253 27.740 Atomic orbital electron populations 1.90732 1.18530 1.89782 1.60728 1.18588 0.86201 0.86347 0.77066 1.90108 1.69823 1.34568 1.61994 1.23431 0.83233 0.93179 0.75484 1.90477 1.69206 1.35082 1.50608 1.48222 1.05037 1.08675 1.70298 1.22167 0.95675 0.87518 0.98740 1.22146 0.95596 0.85954 0.98199 1.47407 1.03632 1.08751 1.75373 1.15618 0.81683 0.83240 0.77857 1.90871 1.66871 1.30520 1.57260 1.42541 1.05860 1.09984 1.72374 1.17747 0.81012 0.94686 0.95722 1.21302 0.97801 0.99277 0.98602 1.21398 0.90549 0.96800 0.91739 1.22289 1.01645 0.86737 1.03650 1.27610 0.90529 0.93607 0.91099 1.24629 0.86279 0.96679 1.00634 1.87889 1.27856 1.07228 0.98953 1.87988 0.92763 1.17227 1.08351 1.22034 0.94395 0.85326 0.97501 1.24034 0.97863 0.90122 0.97503 0.90174 0.88786 0.86619 0.89391 0.74345 0.81547 0.77983 0.78008 0.90712 0.86638 0.91661 0.81843 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -48.52 17.84 23.99 0.43 -48.10 16 2 C 0.48 30.20 8.05 70.92 0.57 30.77 16 3 O -0.65 -38.98 13.91 18.73 0.26 -38.72 16 4 C 0.46 24.43 7.76 87.34 0.68 25.11 16 5 O -0.57 -32.76 16.37 12.53 0.21 -32.56 16 6 N -0.59 -23.65 2.95 -818.48 -2.41 -26.06 16 7 C 0.08 2.47 6.58 86.41 0.57 3.03 16 8 C 0.10 2.30 6.58 86.41 0.57 2.87 16 9 N -0.62 -14.92 2.94 -835.15 -2.46 -17.37 16 10 C 0.71 16.34 8.06 179.06 1.44 17.78 16 11 O -0.58 -14.94 12.93 -3.99 -0.05 -15.00 16 12 N -0.66 -12.53 5.24 -312.15 -1.64 -14.17 16 13 C 0.21 3.72 6.64 40.07 0.27 3.99 16 14 C -0.14 -1.71 8.58 22.02 0.19 -1.52 16 15 C 0.02 0.07 9.83 21.91 0.22 0.28 16 16 C -0.12 -0.66 10.27 23.94 0.25 -0.42 16 17 C 0.20 3.35 7.36 44.12 0.32 3.67 16 18 C 0.15 3.18 7.33 44.50 0.33 3.51 16 19 N -0.46 -12.72 18.96 -42.74 -0.81 -13.53 16 20 N -0.31 -6.80 19.05 -43.28 -0.82 -7.62 16 21 C 0.13 3.71 6.61 86.56 0.57 4.28 16 22 C 0.03 0.94 6.47 86.56 0.56 1.50 16 23 H 0.08 2.19 8.14 -2.39 -0.02 2.17 16 24 H 0.09 3.02 7.03 -2.39 -0.02 3.00 16 25 H 0.12 1.73 5.58 -2.39 -0.01 1.71 16 26 H 0.09 1.93 8.14 -2.39 -0.02 1.91 16 27 H 0.42 7.14 6.26 -92.70 -0.58 6.56 16 28 H 0.17 2.36 5.61 -2.91 -0.02 2.34 16 29 H 0.20 -1.04 8.06 -2.91 -0.02 -1.07 16 30 H 0.20 -0.31 8.06 -2.91 -0.02 -0.33 16 31 H 0.07 2.17 8.14 -2.39 -0.02 2.15 16 32 H 0.12 3.06 7.02 -2.39 -0.02 3.05 16 33 H 0.07 2.20 8.14 -2.39 -0.02 2.19 16 34 H 0.17 7.31 3.65 -87.52 -0.32 6.99 16 Total: -1.00 -85.74 294.14 -1.86 -87.60 By element: Atomic # 1 Polarization: 31.77 SS G_CDS: -1.09 Total: 30.68 kcal Atomic # 6 Polarization: 88.33 SS G_CDS: 6.53 Total: 94.86 kcal Atomic # 7 Polarization: -70.63 SS G_CDS: -8.14 Total: -78.76 kcal Atomic # 8 Polarization: -135.21 SS G_CDS: 0.84 Total: -134.37 kcal Total: -85.74 -1.86 -87.60 kcal The number of atoms in the molecule is 34 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. REAL300013458630.mol2 35 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 117.602 kcal (2) G-P(sol) polarization free energy of solvation -85.738 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.864 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.857 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.595 kcal (6) G-S(sol) free energy of system = (1) + (5) 30.007 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.63 seconds