Wall clock time and date at job start Thu Jan 16 2020 20:10:21 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 * 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 1.21558 * 1 3 3 N 1.34770 * 119.99731 * 2 1 4 4 C 1.46495 * 120.00565 * 354.97442 * 3 2 1 5 5 C 1.52996 * 112.94277 * 293.56539 * 4 3 2 6 6 O 1.42894 * 109.47433 * 303.78037 * 5 4 3 7 7 C 1.53949 * 113.74662 * 161.82897 * 4 3 2 8 8 N 1.47583 * 86.11555 * 269.26272 * 7 4 3 9 9 C 1.34780 * 134.48970 * 155.35874 * 8 7 4 10 10 O 1.21591 * 119.99606 * 179.97438 * 9 8 7 11 11 C 1.47505 * 119.99952 * 359.97438 * 9 8 7 12 12 N 1.31176 * 122.58372 * 359.71428 * 11 9 8 13 13 S 1.56197 * 108.94038 * 179.85172 * 12 11 9 14 14 N 1.69345 * 97.39566 * 0.35391 * 13 12 11 15 15 C 1.30923 * 106.29872 * 359.79405 * 14 13 12 16 16 O 1.35792 * 123.73438 * 180.02562 * 15 14 13 17 17 C 1.47577 * 91.01805 * 335.35787 * 8 7 4 18 18 C 1.47858 * 119.99890 * 179.97438 * 2 1 3 19 19 C 1.39723 * 120.12463 * 179.97438 * 18 2 1 20 20 C 1.38065 * 120.23081 * 179.97438 * 19 18 2 21 21 C 1.38140 * 120.27063 * 0.03737 * 20 19 18 22 22 C 1.39604 * 119.89124 * 359.96414 * 21 20 19 23 23 C 1.38841 * 120.25856 * 359.97438 * 22 21 20 24 Xx 1.57057 * 106.89775 * 180.02562 * 22 21 20 25 24 O 1.41996 * 126.47475 * 180.02562 * 24 22 21 26 25 O 1.42083 * 107.04927 * 0.26657 * 24 22 21 27 26 C 1.42643 * 108.81814 * 359.57086 * 26 24 22 28 27 H 0.97004 * 120.00253 * 174.97697 * 3 2 1 29 28 H 1.08998 * 109.47493 * 63.78685 * 5 4 3 30 29 H 1.09007 * 109.47262 * 183.77965 * 5 4 3 31 30 H 0.96696 * 114.00682 * 179.97438 * 6 5 4 32 31 H 1.08995 * 113.76587 * 23.56437 * 7 4 3 33 32 H 1.09002 * 113.76861 * 154.96230 * 7 4 3 34 33 H 1.09000 * 113.77089 * 270.34123 * 17 8 7 35 34 H 1.09000 * 113.77036 * 138.93944 * 17 8 7 36 35 H 1.08001 * 119.88460 * 0.02562 * 19 18 2 37 36 H 1.07997 * 119.86698 * 180.02562 * 20 19 18 38 37 H 1.08002 * 120.20292 * 179.97438 * 23 22 21 39 38 H 0.96698 * 114.00392 * 180.02562 * 25 24 22 40 39 H 1.09000 * 109.72046 * 240.31124 * 27 26 24 41 40 H 1.09001 * 109.24993 * 120.27539 * 27 26 24 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 1.2156 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1612 2.4335 -0.1111 5 6 0.4758 2.6103 -1.4675 6 8 1.4458 2.4934 -2.5102 7 6 1.9770 3.6592 0.3383 8 7 1.4063 3.4222 1.6785 9 6 1.7917 3.7196 2.9353 10 8 1.0986 3.3888 3.8780 11 6 3.0541 4.4465 3.1671 12 7 3.8426 4.8227 2.1885 13 16 5.0785 5.5647 2.7900 14 7 4.6448 5.4239 4.4209 15 6 3.5041 4.7818 4.4437 16 8 2.8331 4.4765 5.5841 17 6 0.2442 2.7286 1.0898 18 6 1.9548 -1.2805 0.0006 19 6 3.3521 -1.2836 0.0000 20 6 4.0446 -2.4780 0.0011 21 6 3.3618 -3.6788 0.0019 22 6 1.9657 -3.6853 0.0024 23 6 1.2605 -2.4893 0.0027 24 8 0.1806 -5.6722 0.0044 25 8 2.6986 -5.9781 0.0106 26 6 3.8302 -5.1098 0.0032 27 1 2.8566 1.1689 0.0736 28 1 -0.2864 1.8412 -1.5925 29 1 0.0097 3.5946 -1.5136 30 1 1.0811 2.5946 -3.4000 31 1 3.0557 3.5115 0.2877 32 1 1.6525 4.5943 -0.1183 33 1 -0.5892 3.3903 0.8540 34 1 -0.0604 1.8379 1.6393 35 1 3.8922 -0.3484 -0.0004 36 1 5.1246 -2.4735 0.0011 37 1 0.1805 -2.4954 0.0026 38 1 0.1104 -6.6366 0.0058 39 1 4.4313 -5.2966 -0.8867 40 1 4.4312 -5.2950 0.8935 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300033812647.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:10:21 Heat of formation + Delta-G solvation = 74.459793 kcal Electronic energy + Delta-G solvation = -33982.962523 eV Core-core repulsion = 28935.683057 eV Total energy + Delta-G solvation = -5047.279466 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.091 amu Computer time = 9.54 seconds Orbital eigenvalues (eV) -41.41141 -40.31569 -39.26196 -38.39342 -37.25869 -36.42631 -35.15712 -34.08707 -32.99456 -32.02604 -31.86449 -31.17930 -30.45355 -29.69717 -26.84628 -26.43329 -26.40221 -24.67408 -23.21802 -23.05692 -21.21993 -20.33267 -19.67890 -18.80120 -18.36049 -17.97798 -17.62959 -16.72599 -16.57458 -16.24624 -16.06991 -15.66276 -15.41414 -15.28732 -15.07173 -14.92731 -14.60941 -14.50620 -14.36578 -14.02410 -13.57215 -13.52718 -13.36145 -13.19447 -13.05681 -12.94153 -12.73869 -12.59378 -12.09527 -11.95815 -11.75718 -11.15861 -10.73767 -10.65383 -10.64315 -10.43360 -10.20120 -10.07903 -9.95309 -9.68086 -9.51040 -9.28354 -9.19994 -8.90415 -8.81641 -8.54441 -7.93055 -6.47506 -5.88191 -2.08326 -0.09966 0.30723 1.21973 2.14102 2.31047 2.48685 2.85534 2.99316 3.05887 3.26532 3.54645 3.71353 3.80190 4.03608 4.11439 4.15496 4.19642 4.27338 4.59827 4.60351 4.83926 4.99217 5.03549 5.08090 5.24073 5.25765 5.28179 5.29879 5.32358 5.36778 5.46994 5.50872 5.52220 5.63015 5.65534 5.67323 6.05597 6.13763 6.39344 6.40754 7.00608 7.26137 7.39710 7.70580 7.76263 8.07304 8.63246 8.93110 Molecular weight = 378.09amu Principal moments of inertia in cm(-1) A = 0.010084 B = 0.002600 C = 0.002391 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2775.965140 B =10766.862294 C =11705.660753 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.521 6.521 2 C 0.572 3.428 3 N -0.685 5.685 4 C 0.138 3.862 5 C 0.079 3.921 6 O -0.566 6.566 7 C 0.129 3.871 8 N -0.641 5.641 9 C 0.626 3.374 10 O -0.493 6.493 11 C -0.029 4.029 12 N -0.500 5.500 13 S 0.440 5.560 14 N -0.583 5.583 15 C 0.377 3.623 16 O -0.613 6.613 17 C 0.117 3.883 18 C -0.098 4.098 19 C -0.068 4.068 20 C -0.105 4.105 21 C -0.056 4.056 22 C 0.247 3.753 23 C -0.069 4.069 24 O -0.597 6.597 25 O -0.473 6.473 26 C 0.091 3.909 27 H 0.407 0.593 28 H 0.065 0.935 29 H 0.064 0.936 30 H 0.381 0.619 31 H 0.098 0.902 32 H 0.098 0.902 33 H 0.096 0.904 34 H 0.095 0.905 35 H 0.153 0.847 36 H 0.167 0.833 37 H 0.176 0.824 38 H 0.345 0.655 39 H 0.068 0.932 40 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.885 -3.018 -19.353 19.798 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 -0.397 6.397 2 C 0.358 3.642 3 N -0.336 5.336 4 C 0.050 3.950 5 C -0.001 4.001 6 O -0.371 6.371 7 C 0.006 3.994 8 N -0.380 5.380 9 C 0.411 3.589 10 O -0.364 6.364 11 C -0.219 4.219 12 N -0.346 5.346 13 S 0.476 5.524 14 N -0.461 5.461 15 C 0.160 3.840 16 O -0.521 6.521 17 C -0.007 4.007 18 C -0.101 4.101 19 C -0.087 4.087 20 C -0.123 4.123 21 C -0.057 4.057 22 C 0.230 3.770 23 C -0.087 4.087 24 O -0.426 6.426 25 O -0.411 6.411 26 C 0.010 3.990 27 H 0.244 0.756 28 H 0.083 0.917 29 H 0.082 0.918 30 H 0.228 0.772 31 H 0.116 0.884 32 H 0.116 0.884 33 H 0.113 0.887 34 H 0.113 0.887 35 H 0.170 0.830 36 H 0.185 0.815 37 H 0.193 0.807 38 H 0.180 0.820 39 H 0.085 0.915 40 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 3.218 -2.171 -18.419 18.823 hybrid contribution -1.496 -1.555 0.081 2.159 sum 1.722 -3.726 -18.338 18.791 Atomic orbital electron populations 1.90824 1.12793 1.87117 1.49009 1.17708 0.87113 0.82815 0.76590 1.45218 1.10629 1.03845 1.73933 1.21983 0.94795 0.84615 0.93630 1.22352 0.90877 1.01035 0.85850 1.86452 1.37064 1.96058 1.17541 1.23301 1.00554 0.95410 0.80162 1.49739 1.24435 1.59339 1.04527 1.16627 0.83607 0.78205 0.80491 1.90864 1.53668 1.51425 1.40431 1.22920 0.98704 1.08674 0.91556 1.72248 1.09801 1.15743 1.36790 1.81610 1.23918 1.47334 0.99495 1.77553 1.21854 1.37597 1.09090 1.20875 0.86353 0.85342 0.91454 1.93970 1.62187 1.66119 1.29814 1.23334 0.90137 0.97406 0.89795 1.19668 0.93058 0.90959 1.06460 1.21635 0.92608 0.99588 0.94837 1.21010 1.01677 0.88798 1.00777 1.23734 0.87050 0.98468 0.96453 1.30516 0.80279 0.61037 1.05145 1.21493 1.04982 0.85797 0.96433 1.93526 1.24929 1.24206 1.99985 1.94990 1.19845 1.29251 1.97047 1.20591 0.93306 0.84476 1.00672 0.75645 0.91707 0.91770 0.77199 0.88391 0.88377 0.88655 0.88711 0.82973 0.81544 0.80686 0.81978 0.91471 0.91299 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 98. 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 -7.19 14.31 5.31 0.08 -7.11 16 2 C 0.57 6.41 7.34 -12.33 -0.09 6.32 16 3 N -0.68 -6.81 5.10 -50.00 -0.25 -7.06 16 4 C 0.14 1.43 0.81 -134.03 -0.11 1.32 16 5 C 0.08 0.63 6.29 37.16 0.23 0.86 16 6 O -0.57 -4.15 13.55 -35.23 -0.48 -4.63 16 7 C 0.13 1.51 7.05 -2.97 -0.02 1.49 16 8 N -0.64 -10.40 3.61 -179.40 -0.65 -11.04 16 9 C 0.63 14.01 8.04 -12.48 -0.10 13.91 16 10 O -0.49 -13.22 16.45 -13.00 -0.21 -13.43 16 11 C -0.03 -0.68 6.68 -83.92 -0.56 -1.24 16 12 N -0.50 -9.58 9.33 24.03 0.22 -9.35 16 13 S 0.44 8.18 24.20 -107.50 -2.60 5.58 16 14 N -0.58 -14.82 12.18 28.50 0.35 -14.48 16 15 C 0.38 10.60 8.19 -17.49 -0.14 10.46 16 16 O -0.61 -20.52 17.64 -37.38 -0.66 -21.18 16 17 C 0.12 1.53 7.69 -2.97 -0.02 1.51 16 18 C -0.10 -0.94 5.87 -104.97 -0.62 -1.56 16 19 C -0.07 -0.46 9.53 -39.09 -0.37 -0.84 16 20 C -0.10 -0.67 10.02 -39.68 -0.40 -1.07 16 21 C -0.06 -0.54 6.31 -104.21 -0.66 -1.20 16 22 C 0.25 3.07 10.26 -38.85 -0.40 2.67 16 23 C -0.07 -0.76 9.64 -38.92 -0.38 -1.13 16 24 O -0.60 -11.01 18.54 -56.58 -1.05 -12.05 16 25 O -0.47 -8.17 15.05 -56.58 -0.85 -9.02 16 26 C 0.09 1.04 7.74 35.94 0.28 1.32 16 27 H 0.41 3.28 6.72 -40.82 -0.27 3.01 16 28 H 0.06 0.58 7.19 -51.93 -0.37 0.20 16 29 H 0.06 0.40 8.11 -51.93 -0.42 -0.03 16 30 H 0.38 1.25 9.12 45.56 0.42 1.67 16 31 H 0.10 1.15 7.26 -51.93 -0.38 0.78 16 32 H 0.10 0.98 8.08 -51.93 -0.42 0.56 16 33 H 0.10 1.03 8.10 -51.93 -0.42 0.61 16 34 H 0.09 1.44 7.26 -51.93 -0.38 1.06 16 35 H 0.15 0.64 6.40 -52.49 -0.34 0.30 16 36 H 0.17 0.51 8.06 -52.49 -0.42 0.09 16 37 H 0.18 2.02 7.65 -52.49 -0.40 1.62 16 38 H 0.34 5.25 9.30 45.56 0.42 5.68 16 39 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 40 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 LS Contribution 370.96 15.07 5.59 5.59 Total: -1.00 -41.65 370.96 -7.70 -49.35 By element: Atomic # 1 Polarization: 19.87 SS G_CDS: -3.83 Total: 16.04 kcal Atomic # 6 Polarization: 36.17 SS G_CDS: -3.35 Total: 32.82 kcal Atomic # 7 Polarization: -41.61 SS G_CDS: -0.33 Total: -41.94 kcal Atomic # 8 Polarization: -64.26 SS G_CDS: -3.17 Total: -67.44 kcal Atomic # 16 Polarization: 8.18 SS G_CDS: -2.60 Total: 5.58 kcal Total LS contribution 5.59 Total: 5.59 kcal Total: -41.65 -7.70 -49.35 kcal The number of atoms in the molecule is 40 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. REAL300033812647.mol2 41 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 123.810 kcal (2) G-P(sol) polarization free energy of solvation -41.649 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 82.161 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.701 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.351 kcal (6) G-S(sol) free energy of system = (1) + (5) 74.460 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.54 seconds