Wall clock time and date at job start Mon Jan 13 2020 18:26:22 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 1.21544 * 1 3 3 N 1.34772 * 120.00048 * 2 1 4 4 C 1.39657 * 119.99715 * 4.63728 * 3 2 1 5 5 C 1.38722 * 120.13513 * 325.00466 * 4 3 2 6 6 C 1.38175 * 120.04282 * 179.97438 * 5 4 3 7 7 C 1.38357 * 120.31278 * 359.97438 * 6 5 4 8 8 C 1.38072 * 120.26680 * 0.02562 * 7 6 5 9 9 C 1.39197 * 119.95708 * 359.97438 * 8 7 6 10 10 C 1.48391 * 120.15616 * 179.97438 * 9 8 7 11 11 N 1.32883 * 126.66470 * 179.70580 * 10 9 8 12 12 N 1.28931 * 107.54709 * 179.89252 * 11 10 9 13 13 N 1.28727 * 109.11650 * 0.37786 * 12 11 10 14 14 N 1.28932 * 109.11738 * 359.76329 * 13 12 11 15 15 C 1.48046 * 119.99889 * 179.97438 * 2 1 3 16 16 C 1.39555 * 120.02435 * 179.72677 * 15 2 1 17 17 C 1.37866 * 119.97391 * 179.80885 * 16 15 2 18 18 C 1.39344 * 120.02886 * 0.44412 * 17 16 15 19 Xx 1.56993 * 119.97959 * 179.76311 * 18 17 16 20 19 O 1.42003 * 119.99914 * 180.02562 * 19 18 17 21 20 O 1.41998 * 120.00184 * 0.02562 * 19 18 17 22 21 C 1.39354 * 120.04692 * 359.78825 * 18 17 16 23 22 C 1.37868 * 120.02105 * 0.02562 * 22 18 17 24 23 H 0.97001 * 120.00203 * 184.63038 * 3 2 1 25 24 H 1.08005 * 119.97970 * 359.96484 * 5 4 3 26 25 H 1.08003 * 119.84237 * 179.72492 * 6 5 4 27 26 H 1.07995 * 119.87104 * 180.02562 * 7 6 5 28 27 H 1.08000 * 120.02559 * 179.97438 * 8 7 6 29 28 H 1.07998 * 120.01254 * 0.02562 * 16 15 2 30 29 H 1.07998 * 119.98334 * 180.20713 * 17 16 15 31 30 H 0.96707 * 113.99315 * 180.02562 * 20 19 18 32 31 H 0.96700 * 114.00471 * 180.02562 * 21 19 18 33 32 H 1.07994 * 119.98929 * 179.97438 * 22 18 17 34 33 H 1.08009 * 120.00928 * 179.97438 * 23 22 18 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1944 2.3746 0.0978 5 6 -0.0500 2.5123 -0.4995 6 6 -0.7361 3.7076 -0.4011 7 6 -0.1884 4.7722 0.2923 8 6 1.0494 4.6493 0.8918 9 6 1.7503 3.4502 0.7997 10 6 3.0811 3.3134 1.4418 11 7 3.8556 2.2337 1.4402 12 7 4.9242 2.5209 2.1020 13 7 4.8453 3.7344 2.5241 14 7 3.7271 4.2449 2.1350 15 6 1.9556 -1.2821 0.0006 16 6 3.3512 -1.2828 -0.0052 17 6 4.0395 -2.4773 -0.0007 18 6 3.3423 -3.6838 0.0003 19 8 3.4172 -6.2732 0.0003 20 8 5.5472 -5.0435 -0.0010 21 6 1.9487 -3.6844 0.0012 22 6 1.2584 -2.4910 0.0005 23 1 2.8569 1.1686 -0.0678 24 1 -0.4829 1.6847 -1.0420 25 1 -1.7028 3.8127 -0.8712 26 1 -0.7310 5.7031 0.3651 27 1 1.4735 5.4829 1.4318 28 1 3.8918 -0.3478 -0.0097 29 1 5.1194 -2.4780 -0.0017 30 1 3.9856 -7.0555 0.0003 31 1 5.9405 -5.9269 -0.0017 32 1 1.4094 -4.6200 0.0015 33 1 0.1783 -2.4917 0.0008 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300020175943.mol2 34 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 18:26:22 Heat of formation + Delta-G solvation = 158.469871 kcal Electronic energy + Delta-G solvation = -24359.810244 eV Core-core repulsion = 20428.717386 eV Total energy + Delta-G solvation = -3931.092859 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.100 amu Computer time = 0.76 seconds Orbital eigenvalues (eV) -43.41615 -42.05665 -40.53826 -39.18031 -36.03899 -33.43087 -33.27231 -33.06883 -32.91650 -32.72289 -32.60876 -30.66538 -29.90887 -25.51421 -24.61231 -24.36848 -23.64167 -22.48396 -21.76097 -21.48373 -19.56015 -18.44044 -17.53266 -16.91901 -16.57909 -16.46615 -16.33733 -16.30261 -15.82026 -15.54811 -15.37879 -15.22582 -15.03690 -14.93410 -14.58507 -14.45806 -14.16146 -13.76415 -12.88358 -12.84107 -12.48579 -12.40421 -11.49132 -11.38974 -11.35910 -11.28028 -11.18336 -10.95508 -10.86765 -10.86112 -10.81164 -10.78310 -10.23676 -9.44475 -8.90629 -6.61508 -3.08158 -1.15823 -0.48957 0.12990 0.41654 1.24161 1.78273 2.05540 2.12487 2.20564 2.71830 3.00189 3.04663 3.10559 3.33751 3.38000 3.41611 3.93767 4.09754 4.18678 4.27147 4.38276 4.42585 4.44127 4.48724 4.56795 4.70474 4.84583 4.94141 5.05725 5.31631 5.41481 5.51163 5.57468 5.62211 5.80214 6.05773 6.12966 6.34786 6.38810 6.57312 6.82561 8.88960 Molecular weight = 297.10amu Principal moments of inertia in cm(-1) A = 0.016613 B = 0.004602 C = 0.003664 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1685.050181 B = 6083.142441 C = 7640.046779 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.530 6.530 2 C 0.563 3.437 3 N -0.647 5.647 4 C 0.141 3.859 5 C -0.124 4.124 6 C -0.094 4.094 7 C -0.121 4.121 8 C -0.095 4.095 9 C -0.029 4.029 10 C 0.094 3.906 11 N -0.385 5.385 12 N -0.201 5.201 13 N -0.214 5.214 14 N -0.390 5.390 15 C -0.118 4.118 16 C -0.021 4.021 17 C -0.105 4.105 18 C 0.350 3.650 19 O -0.723 6.723 20 O -0.735 6.735 21 C -0.095 4.095 22 C 0.013 3.987 23 H 0.422 0.578 24 H 0.150 0.850 25 H 0.166 0.834 26 H 0.161 0.839 27 H 0.121 0.879 28 H 0.175 0.825 29 H 0.183 0.817 30 H 0.338 0.662 31 H 0.336 0.664 32 H 0.201 0.799 33 H 0.213 0.787 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.336 -4.618 -8.888 16.678 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 -0.408 6.408 2 C 0.351 3.649 3 N -0.294 5.294 4 C 0.045 3.955 5 C -0.144 4.144 6 C -0.113 4.113 7 C -0.139 4.139 8 C -0.116 4.116 9 C -0.035 4.035 10 C -0.185 4.185 11 N -0.250 5.250 12 N -0.193 5.193 13 N -0.205 5.205 14 N -0.254 5.254 15 C -0.121 4.121 16 C -0.039 4.039 17 C -0.122 4.122 18 C 0.343 3.657 19 O -0.554 6.554 20 O -0.566 6.566 21 C -0.112 4.112 22 C -0.005 4.005 23 H 0.264 0.736 24 H 0.167 0.833 25 H 0.184 0.816 26 H 0.178 0.822 27 H 0.139 0.861 28 H 0.192 0.808 29 H 0.200 0.800 30 H 0.173 0.827 31 H 0.171 0.829 32 H 0.218 0.782 33 H 0.230 0.770 Dipole moment (debyes) X Y Z Total from point charges -13.823 -3.438 -8.354 16.513 hybrid contribution 1.983 -1.897 0.127 2.748 sum -11.840 -5.335 -8.227 15.373 Atomic orbital electron populations 1.90761 1.13098 1.87281 1.49639 1.18118 0.87027 0.83275 0.76439 1.43604 1.12408 1.03832 1.69580 1.17773 0.94471 0.84996 0.98295 1.21345 0.93160 0.99812 1.00090 1.21498 1.00717 0.91266 0.97869 1.21401 0.94099 1.00714 0.97672 1.21150 0.95470 0.95513 0.99421 1.17656 0.90500 0.96145 0.99184 1.24369 0.98978 0.90014 1.05183 1.74273 1.01780 1.26867 1.22091 1.77843 1.17456 1.10379 1.13599 1.77936 1.14256 1.04839 1.23470 1.74836 1.03423 1.30407 1.16716 1.20355 0.93658 0.94513 1.03622 1.21555 0.92580 0.95206 0.94542 1.21599 1.05686 0.84491 1.00455 1.28920 0.79976 0.49913 1.06914 1.93437 1.32458 1.29543 1.99986 1.93473 1.37999 1.25166 1.99985 1.21865 0.87373 1.01947 0.99976 1.21585 1.02333 0.84183 0.92384 0.73566 0.83254 0.81634 0.82179 0.86069 0.80785 0.79989 0.82705 0.82937 0.78199 0.77016 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 -0.53 -14.83 13.76 -3.85 -0.05 -14.88 16 2 C 0.56 14.77 7.62 86.85 0.66 15.43 16 3 N -0.65 -20.36 4.69 -305.39 -1.43 -21.79 16 4 C 0.14 4.85 6.31 38.42 0.24 5.09 16 5 C -0.12 -3.43 8.69 22.37 0.19 -3.24 16 6 C -0.09 -2.12 10.03 22.28 0.22 -1.89 16 7 C -0.12 -2.96 10.03 22.26 0.22 -2.74 16 8 C -0.09 -3.25 9.70 22.46 0.22 -3.03 16 9 C -0.03 -1.19 5.89 -19.93 -0.12 -1.31 16 10 C 0.09 4.72 7.87 137.39 1.08 5.80 16 11 N -0.38 -19.33 9.75 -52.26 -0.51 -19.84 16 12 N -0.20 -11.28 13.45 37.02 0.50 -10.78 16 13 N -0.21 -12.52 13.45 37.02 0.50 -12.02 16 14 N -0.39 -21.76 12.15 -52.26 -0.64 -22.40 16 15 C -0.12 -2.31 5.88 -20.04 -0.12 -2.42 16 16 C -0.02 -0.41 9.53 22.50 0.21 -0.20 16 17 C -0.10 -2.17 9.73 22.45 0.22 -1.95 16 18 C 0.35 7.95 9.79 22.80 0.22 8.17 16 19 O -0.72 -25.54 17.23 -127.47 -2.20 -27.74 16 20 O -0.73 -28.09 17.23 -127.47 -2.20 -30.29 16 21 C -0.09 -1.44 9.74 22.45 0.22 -1.22 16 22 C 0.01 0.17 9.58 22.50 0.22 0.39 16 23 H 0.42 13.79 4.53 -92.71 -0.42 13.37 16 24 H 0.15 3.81 6.21 -2.91 -0.02 3.79 16 25 H 0.17 2.34 8.06 -2.91 -0.02 2.32 16 26 H 0.16 2.71 8.06 -2.91 -0.02 2.69 16 27 H 0.12 4.36 7.88 -2.91 -0.02 4.33 16 28 H 0.18 3.81 6.40 -2.91 -0.02 3.80 16 29 H 0.18 3.93 7.75 -2.91 -0.02 3.91 16 30 H 0.34 10.38 8.90 -74.05 -0.66 9.72 16 31 H 0.34 11.06 8.90 -74.06 -0.66 10.40 16 32 H 0.20 2.51 7.75 -2.91 -0.02 2.49 16 33 H 0.21 1.78 7.64 -2.91 -0.02 1.76 16 Total: -1.00 -80.04 304.19 -4.24 -84.27 By element: Atomic # 1 Polarization: 60.49 SS G_CDS: -1.91 Total: 58.57 kcal Atomic # 6 Polarization: 13.19 SS G_CDS: 3.70 Total: 16.89 kcal Atomic # 7 Polarization: -85.25 SS G_CDS: -1.58 Total: -86.83 kcal Atomic # 8 Polarization: -68.46 SS G_CDS: -4.44 Total: -72.90 kcal Total: -80.04 -4.24 -84.27 kcal The number of atoms in the molecule is 33 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. REAL300020175943.mol2 34 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 242.742 kcal (2) G-P(sol) polarization free energy of solvation -80.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.707 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.237 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.273 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.470 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds