Wall clock time and date at job start Mon Jan 13 2020 20:04:19 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 1.21532 * 1 3 3 N 1.34774 * 120.00397 * 2 1 4 4 C 1.39698 * 119.99600 * 355.35953 * 3 2 1 5 5 C 1.38720 * 120.12114 * 34.99491 * 4 3 2 6 6 C 1.38169 * 120.05188 * 179.74930 * 5 4 3 7 7 C 1.38465 * 120.30345 * 0.54668 * 6 5 4 8 8 Cl 1.73595 * 119.88116 * 179.72452 * 7 6 5 9 9 C 1.38173 * 120.23687 * 359.70541 * 7 6 5 10 10 C 1.39192 * 119.94221 * 0.02562 * 9 7 6 11 11 C 1.48399 * 120.14511 * 179.97438 * 10 9 7 12 12 N 1.32883 * 126.66338 * 179.70847 * 11 10 9 13 13 N 1.28926 * 107.54847 * 179.89541 * 12 11 10 14 14 N 1.28739 * 109.11417 * 0.37248 * 13 12 11 15 15 N 1.28921 * 109.11487 * 359.76661 * 14 13 12 16 16 C 1.48055 * 119.99797 * 179.97438 * 2 1 3 17 17 C 1.39546 * 120.02412 * 359.97438 * 16 2 1 18 18 C 1.37869 * 119.97289 * 180.27533 * 17 16 2 19 19 C 1.39344 * 120.02670 * 359.51717 * 18 17 16 20 Xx 1.57004 * 119.97947 * 180.20872 * 19 18 17 21 20 O 1.41994 * 120.00003 * 180.25110 * 20 19 18 22 21 O 1.41995 * 119.99482 * 0.25434 * 20 19 18 23 22 C 1.39348 * 120.04716 * 0.46484 * 19 18 17 24 23 C 1.37873 * 120.02588 * 359.78944 * 23 19 18 25 24 H 0.96996 * 120.00530 * 175.35978 * 3 2 1 26 25 H 1.08001 * 119.97139 * 359.97438 * 5 4 3 27 26 H 1.08001 * 119.84802 * 180.25297 * 6 5 4 28 27 H 1.08007 * 120.03075 * 179.97438 * 9 7 6 29 28 H 1.08000 * 120.01367 * 0.02562 * 17 16 2 30 29 H 1.08004 * 119.98707 * 179.75335 * 18 17 16 31 30 H 0.96700 * 113.99926 * 179.97438 * 21 20 19 32 31 H 0.96707 * 113.99796 * 179.97438 * 22 20 19 33 32 H 1.08002 * 119.99327 * 179.76887 * 23 19 18 34 33 H 1.07998 * 120.01206 * 179.97438 * 24 23 19 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 1.2153 0.0000 0.0000 3 7 1.8893 1.1671 0.0000 4 6 1.1942 2.3750 -0.0979 5 6 -0.0502 2.5124 0.4995 6 6 -0.7341 3.7093 0.4062 7 6 -0.1883 4.7733 -0.2920 8 17 -1.0603 6.2698 -0.4084 9 6 1.0480 4.6482 -0.8962 10 6 1.7482 3.4487 -0.8038 11 6 3.0761 3.3092 -1.4514 12 7 3.8547 2.2324 -1.4412 13 7 4.9166 2.5141 -2.1158 14 7 4.8367 3.7267 -2.5409 15 7 3.7202 4.2387 -2.1492 16 6 1.9556 -1.2822 0.0006 17 6 1.2583 -2.4910 0.0017 18 6 1.9486 -3.6844 0.0079 19 6 3.3421 -3.6839 0.0030 20 8 5.5471 -5.0435 0.0056 21 8 3.4170 -6.2732 0.0067 22 6 4.0394 -2.4774 0.0016 23 6 3.3511 -1.2827 0.0006 24 1 2.8568 1.1685 0.0680 25 1 -0.4832 1.6843 1.0410 26 1 -1.7009 3.8140 0.8759 27 1 1.4704 5.4801 -1.4403 28 1 0.1783 -2.4917 0.0017 29 1 1.4092 -4.6200 0.0128 30 1 5.9404 -5.9269 0.0074 31 1 3.9854 -7.0556 0.0077 32 1 5.1194 -2.4780 0.0015 33 1 3.8917 -0.3478 -0.0001 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019896643.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 20:04:19 Heat of formation + Delta-G solvation = 152.827342 kcal Electronic energy + Delta-G solvation = -26299.527221 eV Core-core repulsion = 22008.389891 eV Total energy + Delta-G solvation = -4291.137330 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.061 amu Computer time = 0.84 seconds Orbital eigenvalues (eV) -43.45767 -42.11159 -40.64308 -39.38476 -37.51138 -35.93790 -33.56464 -33.26371 -33.08136 -32.93023 -32.71509 -32.59729 -30.78356 -29.93316 -25.54788 -24.88272 -24.37387 -23.70776 -22.57507 -21.90572 -21.58059 -19.63488 -18.57241 -17.89233 -16.98003 -16.78101 -16.52952 -16.35703 -16.30705 -15.91380 -15.83081 -15.59171 -15.35276 -15.06835 -15.02421 -14.67335 -14.59207 -14.38923 -14.25860 -13.43707 -13.05793 -12.86707 -12.68202 -12.53286 -11.96386 -11.40819 -11.39721 -11.37739 -11.26992 -11.20992 -10.94636 -10.91616 -10.84676 -10.83965 -10.80228 -10.22885 -9.57801 -8.97796 -6.60667 -3.06395 -1.15814 -0.47482 -0.11812 0.13611 1.11551 1.20070 1.72193 1.99221 2.04844 2.16640 2.72627 2.81328 3.03420 3.07059 3.24775 3.34892 3.38814 3.75007 4.05663 4.10291 4.13654 4.25213 4.30058 4.40345 4.47236 4.63235 4.71496 4.83741 4.87351 4.96736 5.13123 5.21656 5.40576 5.50752 5.64081 5.76152 6.08282 6.27082 6.39323 6.57790 6.77168 8.86246 Molecular weight = 331.06amu Principal moments of inertia in cm(-1) A = 0.015047 B = 0.003391 C = 0.002803 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1860.354591 B = 8254.638067 C = 9985.356724 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.525 6.525 2 C 0.567 3.433 3 N -0.647 5.647 4 C 0.156 3.844 5 C -0.103 4.103 6 C -0.080 4.080 7 C -0.045 4.045 8 Cl -0.060 7.060 9 C -0.080 4.080 10 C -0.008 4.008 11 C 0.092 3.908 12 N -0.379 5.379 13 N -0.197 5.197 14 N -0.211 5.211 15 N -0.387 5.387 16 C -0.118 4.118 17 C 0.014 3.986 18 C -0.095 4.095 19 C 0.350 3.650 20 O -0.735 6.735 21 O -0.724 6.724 22 C -0.105 4.105 23 C -0.019 4.019 24 H 0.424 0.576 25 H 0.168 0.832 26 H 0.172 0.828 27 H 0.129 0.871 28 H 0.214 0.786 29 H 0.200 0.800 30 H 0.335 0.665 31 H 0.337 0.663 32 H 0.183 0.817 33 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.602 -4.086 9.104 16.870 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 -0.403 6.403 2 C 0.355 3.645 3 N -0.294 5.294 4 C 0.058 3.942 5 C -0.123 4.123 6 C -0.100 4.100 7 C -0.072 4.072 8 Cl -0.031 7.031 9 C -0.102 4.102 10 C -0.014 4.014 11 C -0.187 4.187 12 N -0.244 5.244 13 N -0.189 5.189 14 N -0.202 5.202 15 N -0.251 5.251 16 C -0.121 4.121 17 C -0.004 4.004 18 C -0.113 4.113 19 C 0.343 3.657 20 O -0.567 6.567 21 O -0.555 6.555 22 C -0.123 4.123 23 C -0.038 4.038 24 H 0.268 0.732 25 H 0.185 0.815 26 H 0.190 0.810 27 H 0.147 0.853 28 H 0.231 0.769 29 H 0.217 0.783 30 H 0.170 0.830 31 H 0.173 0.827 32 H 0.200 0.800 33 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -14.169 -2.774 8.558 16.784 hybrid contribution 1.836 -1.612 -0.159 2.449 sum -12.332 -4.386 8.399 15.552 Atomic orbital electron populations 1.90770 1.13022 1.87208 1.49255 1.18094 0.87003 0.83171 0.76213 1.43610 1.12563 1.03540 1.69709 1.17775 0.94132 0.85118 0.97161 1.21287 0.92785 0.98742 0.99502 1.21277 1.01246 0.89975 0.97509 1.20748 0.93622 0.89519 1.03334 1.98353 1.75347 1.32161 1.97226 1.20812 0.93355 0.96737 0.99262 1.17364 0.90622 0.94957 0.98453 1.24160 0.98639 0.90447 1.05438 1.74267 1.01769 1.26672 1.21707 1.77870 1.17504 1.10416 1.13078 1.77970 1.14093 1.04683 1.23448 1.74864 1.03408 1.30307 1.16514 1.20312 0.93624 0.94408 1.03805 1.21592 1.02372 0.84155 0.92241 1.21866 0.87377 1.01993 1.00021 1.28928 0.80007 0.49851 1.06887 1.93468 1.38055 1.25154 1.99985 1.93434 1.32518 1.29585 1.99985 1.21611 1.05697 0.84503 1.00465 1.21575 0.92573 0.95218 0.94390 0.73237 0.81506 0.81030 0.85271 0.76926 0.78293 0.82953 0.82731 0.80014 0.80591 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 -0.52 -13.17 13.76 -3.82 -0.05 -13.23 16 2 C 0.57 13.31 7.62 86.85 0.66 13.97 16 3 N -0.65 -18.48 4.68 -305.37 -1.43 -19.91 16 4 C 0.16 4.93 6.31 38.41 0.24 5.18 16 5 C -0.10 -2.61 8.69 22.37 0.19 -2.41 16 6 C -0.08 -1.83 9.81 22.31 0.22 -1.61 16 7 C -0.04 -1.22 6.31 22.31 0.14 -1.08 16 8 Cl -0.06 -1.42 28.95 -2.72 -0.08 -1.50 16 9 C -0.08 -2.76 9.47 22.48 0.21 -2.55 16 10 C -0.01 -0.31 5.89 -19.93 -0.12 -0.43 16 11 C 0.09 4.44 7.88 137.39 1.08 5.52 16 12 N -0.38 -18.12 9.74 -52.26 -0.51 -18.62 16 13 N -0.20 -10.66 13.45 37.02 0.50 -10.16 16 14 N -0.21 -11.99 13.45 37.02 0.50 -11.49 16 15 N -0.39 -20.97 12.15 -52.26 -0.64 -21.61 16 16 C -0.12 -2.05 5.88 -20.04 -0.12 -2.17 16 17 C 0.01 0.17 9.58 22.50 0.22 0.38 16 18 C -0.10 -1.33 9.74 22.45 0.22 -1.11 16 19 C 0.35 7.54 9.79 22.80 0.22 7.76 16 20 O -0.74 -27.58 17.23 -127.47 -2.20 -29.77 16 21 O -0.72 -25.12 17.23 -127.47 -2.20 -27.32 16 22 C -0.11 -2.03 9.74 22.45 0.22 -1.81 16 23 C -0.02 -0.35 9.53 22.50 0.21 -0.13 16 24 H 0.42 12.65 4.53 -92.71 -0.42 12.23 16 25 H 0.17 3.68 6.21 -2.91 -0.02 3.66 16 26 H 0.17 2.67 8.06 -2.91 -0.02 2.64 16 27 H 0.13 4.79 7.88 -2.91 -0.02 4.77 16 28 H 0.21 1.40 7.64 -2.91 -0.02 1.38 16 29 H 0.20 2.30 7.75 -2.91 -0.02 2.28 16 30 H 0.34 10.86 8.90 -74.06 -0.66 10.20 16 31 H 0.34 10.20 8.90 -74.05 -0.66 9.54 16 32 H 0.18 3.69 7.75 -2.91 -0.02 3.67 16 33 H 0.18 3.45 6.40 -2.91 -0.02 3.43 16 Total: -1.00 -75.91 320.92 -4.38 -80.29 By element: Atomic # 1 Polarization: 55.69 SS G_CDS: -1.89 Total: 53.80 kcal Atomic # 6 Polarization: 15.91 SS G_CDS: 3.61 Total: 19.51 kcal Atomic # 7 Polarization: -80.22 SS G_CDS: -1.58 Total: -81.80 kcal Atomic # 8 Polarization: -65.87 SS G_CDS: -4.44 Total: -70.32 kcal Atomic # 17 Polarization: -1.42 SS G_CDS: -0.08 Total: -1.50 kcal Total: -75.91 -4.38 -80.29 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. REAL300019896643.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 233.122 kcal (2) G-P(sol) polarization free energy of solvation -75.911 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.294 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.827 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds