Wall clock time and date at job start Wed Jan 15 2020 12:50:46 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 C 2 2 C 1.52996 * 1 3 3 C 1.52996 * 109.47139 * 2 1 4 4 N 1.46498 * 109.47315 * 175.00258 * 3 2 1 5 5 C 1.34774 * 120.00125 * 179.97438 * 4 3 2 6 6 O 1.21545 * 120.00212 * 0.02562 * 5 4 3 7 7 C 1.47861 * 119.99655 * 179.97438 * 5 4 3 8 8 C 1.39717 * 120.13050 * 0.02562 * 7 5 4 9 9 C 1.38065 * 120.23159 * 180.02562 * 8 7 5 10 10 C 1.38142 * 120.26924 * 0.02562 * 9 8 7 11 11 C 1.39600 * 119.89460 * 359.97438 * 10 9 8 12 12 C 1.38844 * 120.25682 * 0.02562 * 11 10 9 13 Xx 1.57052 * 106.89799 * 180.02562 * 11 10 9 14 13 O 1.41999 * 126.47630 * 179.97438 * 13 11 10 15 14 O 1.42092 * 107.04783 * 0.22544 * 13 11 10 16 15 C 1.42642 * 108.82065 * 359.63274 * 15 13 11 17 16 N 1.46501 * 109.47123 * 119.99721 * 2 1 3 18 17 C 1.34779 * 119.99772 * 84.99718 * 17 2 1 19 18 O 1.21600 * 120.00109 * 0.02562 * 18 17 2 20 19 C 1.47511 * 120.00060 * 179.97438 * 18 17 2 21 20 N 1.31169 * 122.57882 * 359.71559 * 20 18 17 22 21 S 1.56195 * 108.93716 * 179.88649 * 21 20 18 23 22 N 1.69338 * 97.39890 * 0.32706 * 22 21 20 24 23 C 1.30925 * 106.29669 * 359.80901 * 23 22 21 25 24 O 1.35788 * 123.73778 * 179.97438 * 24 23 22 26 25 H 1.08997 * 109.47436 * 299.99899 * 1 2 3 27 26 H 1.09005 * 109.47216 * 60.00072 * 1 2 3 28 27 H 1.09003 * 109.47433 * 180.02562 * 1 2 3 29 28 H 1.08998 * 109.46973 * 239.99837 * 2 1 3 30 29 H 1.08999 * 109.47189 * 54.99943 * 3 2 1 31 30 H 1.09006 * 109.47218 * 294.99978 * 3 2 1 32 31 H 0.97003 * 119.99545 * 359.97438 * 4 3 2 33 32 H 1.07998 * 119.88133 * 359.97438 * 8 7 5 34 33 H 1.07994 * 119.86478 * 179.97438 * 9 8 7 35 34 H 1.07999 * 120.19491 * 179.97438 * 12 11 10 36 35 H 0.96700 * 114.00257 * 180.02562 * 14 13 11 37 36 H 1.09004 * 109.68383 * 240.27537 * 16 15 13 38 37 H 1.08991 * 109.27559 * 120.23481 * 16 15 13 39 38 H 0.96996 * 120.00561 * 265.00404 * 17 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 3.5000 1.4443 0.1203 5 6 4.1730 2.6117 0.1412 6 8 3.5686 3.6632 0.0608 7 6 5.6466 2.6134 0.2633 8 6 6.3440 1.4064 0.3565 9 6 7.7199 1.4056 0.4710 10 6 8.4173 2.5977 0.4948 11 6 7.7288 3.8086 0.4022 12 6 6.3452 3.8196 0.2868 13 8 8.5572 6.3480 0.3967 14 8 10.0739 4.3227 0.5770 15 6 9.8862 2.9090 0.6080 16 7 2.0183 -0.6906 1.1962 17 6 2.1470 -2.0322 1.1945 18 8 1.8581 -2.6694 0.1999 19 6 2.6392 -2.7275 2.3987 20 7 2.9711 -2.0903 3.4961 21 16 3.4428 -3.1294 4.5626 22 7 3.2424 -4.5194 3.6165 23 6 2.7929 -4.1123 2.4561 24 8 2.5086 -4.9461 1.4228 25 1 -0.3634 0.5138 0.8900 26 1 -0.3634 0.5138 -0.8900 27 1 -0.3634 -1.0277 0.0005 28 1 1.8933 -0.5139 -0.8900 29 1 1.6053 1.9815 0.8418 30 1 1.7516 1.9298 -0.9314 31 1 3.9823 0.6051 0.1849 32 1 5.8048 0.4708 0.3397 33 1 8.2529 0.4691 0.5431 34 1 5.8136 4.7570 0.2156 35 1 9.3553 6.8916 0.4469 36 1 10.2720 2.5079 1.5453 37 1 10.4195 2.4569 -0.2281 38 1 2.2490 -0.1823 1.9895 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=WATER REAL300031985192.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:50:46 Heat of formation + Delta-G solvation = 9.682988 kcal Electronic energy + Delta-G solvation = -29406.728258 eV Core-core repulsion = 24803.548192 eV Total energy + Delta-G solvation = -4603.180066 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 2.50 seconds Orbital eigenvalues (eV) -41.93543 -41.30658 -40.25095 -39.48068 -37.46290 -36.71728 -35.21605 -34.60621 -33.09139 -32.57384 -32.16288 -31.71865 -31.57799 -28.37051 -27.27861 -26.65695 -24.00014 -23.84629 -23.22848 -21.75922 -21.41889 -20.84915 -19.53097 -19.31590 -18.30009 -17.77355 -17.40904 -17.18707 -16.64510 -16.56225 -16.40946 -16.01358 -15.78103 -15.49748 -15.40048 -15.10457 -15.03077 -14.83366 -14.48840 -14.34945 -14.19889 -13.95505 -13.67669 -13.47408 -13.38242 -13.19646 -12.92990 -12.51655 -12.29046 -12.05766 -11.61384 -11.40892 -11.26085 -10.95395 -10.92683 -10.82028 -10.51170 -10.33164 -10.16930 -10.07353 -9.80056 -9.42724 -8.50658 -6.70376 -2.99748 -1.05202 -0.64468 -0.34968 0.83699 1.22245 1.38078 1.62834 1.67444 2.07950 2.16566 2.56742 2.58261 2.69416 3.14940 3.19363 3.31171 3.50281 3.68974 3.93692 4.05193 4.12701 4.14453 4.16591 4.26142 4.27484 4.30616 4.40737 4.55624 4.57366 4.69901 4.72078 4.75574 4.92712 4.94060 5.01125 5.07586 5.32109 5.48679 6.16398 6.26596 6.60978 6.82813 7.17967 7.18568 7.29433 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010949 B = 0.002902 C = 0.002471 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2556.698017 B = 9647.184512 C =11330.835869 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C 0.135 3.865 3 C 0.121 3.879 4 N -0.702 5.702 5 C 0.563 3.437 6 O -0.560 6.560 7 C -0.075 4.075 8 C -0.056 4.056 9 C -0.017 4.017 10 C -0.080 4.080 11 C 0.273 3.727 12 C -0.083 4.083 13 O -1.003 7.003 14 O -0.406 6.406 15 C 0.078 3.922 16 N -0.702 5.702 17 C 0.610 3.390 18 O -0.547 6.547 19 C -0.080 4.080 20 N -0.468 5.468 21 S 0.507 5.493 22 N -0.646 5.646 23 C 0.355 3.645 24 O -0.731 6.731 25 H 0.072 0.928 26 H 0.094 0.906 27 H 0.039 0.961 28 H 0.091 0.909 29 H 0.088 0.912 30 H 0.104 0.896 31 H 0.415 0.585 32 H 0.193 0.807 33 H 0.245 0.755 34 H 0.154 0.846 35 H 0.279 0.721 36 H 0.242 0.758 37 H 0.246 0.754 38 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.220 5.917 -1.034 10.181 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 C -0.219 4.219 2 C 0.031 3.969 3 C -0.003 4.003 4 N -0.354 5.354 5 C 0.349 3.651 6 O -0.439 6.439 7 C -0.078 4.078 8 C -0.073 4.073 9 C -0.034 4.034 10 C -0.082 4.082 11 C 0.261 3.739 12 C -0.102 4.102 13 O -0.819 6.819 14 O -0.348 6.348 15 C -0.004 4.004 16 N -0.358 5.358 17 C 0.391 3.609 18 O -0.422 6.422 19 C -0.269 4.269 20 N -0.317 5.317 21 S 0.547 5.453 22 N -0.519 5.519 23 C 0.139 3.861 24 O -0.644 6.644 25 H 0.091 0.909 26 H 0.113 0.887 27 H 0.058 0.942 28 H 0.109 0.891 29 H 0.106 0.894 30 H 0.122 0.878 31 H 0.253 0.747 32 H 0.210 0.790 33 H 0.261 0.739 34 H 0.171 0.829 35 H 0.107 0.893 36 H 0.255 0.745 37 H 0.259 0.741 38 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges 7.435 5.988 -0.461 9.557 hybrid contribution 0.208 1.336 -1.077 1.728 sum 7.643 7.323 -1.537 10.696 Atomic orbital electron populations 1.22105 0.93427 1.02143 1.04243 1.21302 0.95726 0.91303 0.88616 1.21804 0.78523 0.94901 1.05052 1.45754 1.08467 1.08181 1.73047 1.17902 0.86297 0.83999 0.76905 1.90876 1.69954 1.32415 1.50659 1.19775 0.93247 0.89935 1.04870 1.22317 0.95412 0.97840 0.91780 1.21622 0.92454 0.95511 0.93816 1.23027 1.01013 0.85249 0.98872 1.29289 0.81187 0.53673 1.09768 1.21509 0.90432 1.01085 0.97125 1.93464 1.35930 1.52966 1.99506 1.95389 1.91256 1.18954 1.29184 1.23152 0.88199 0.88411 1.00633 1.45777 1.67554 1.04798 1.17638 1.16837 0.77065 0.82389 0.84561 1.90813 1.50270 1.66895 1.34214 1.22557 1.15233 0.93397 0.95693 1.71986 1.15052 1.38396 1.06305 1.81125 1.54290 0.87405 1.22512 1.77120 1.40807 1.23295 1.10720 1.21203 0.85748 0.90213 0.88944 1.93864 1.70919 1.61102 1.38503 0.90925 0.88729 0.94198 0.89082 0.89391 0.87841 0.74681 0.78962 0.73917 0.82868 0.89327 0.74487 0.74088 0.74852 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 C -0.16 -2.98 9.48 71.98 0.68 -2.30 16 2 C 0.13 2.52 2.73 44.99 0.12 2.64 16 3 C 0.12 1.62 5.23 86.38 0.45 2.08 16 4 N -0.70 -8.57 5.34 -465.97 -2.49 -11.06 16 5 C 0.56 9.17 7.77 86.79 0.67 9.85 16 6 O -0.56 -14.18 16.35 -3.86 -0.06 -14.24 16 7 C -0.07 -0.86 5.87 -20.09 -0.12 -0.98 16 8 C -0.06 -0.09 9.54 22.59 0.22 0.13 16 9 C -0.02 0.07 10.02 22.21 0.22 0.29 16 10 C -0.08 -0.35 6.31 -19.60 -0.12 -0.47 16 11 C 0.27 5.40 10.26 22.74 0.23 5.63 16 12 C -0.08 -1.57 9.64 22.70 0.22 -1.35 16 13 O -1.00 -56.12 18.54 -128.57 -2.38 -58.50 16 14 O -0.41 -10.53 15.05 -128.57 -1.93 -12.46 16 15 C 0.08 0.21 7.74 71.20 0.55 0.76 16 16 N -0.70 -17.30 4.51 -445.72 -2.01 -19.31 16 17 C 0.61 23.87 7.77 86.69 0.67 24.55 16 18 O -0.55 -26.57 15.38 13.46 0.21 -26.37 16 19 C -0.08 -3.53 6.69 41.98 0.28 -3.25 16 20 N -0.47 -16.61 10.83 -77.92 -0.84 -17.45 16 21 S 0.51 17.89 24.20 -56.49 -1.37 16.53 16 22 N -0.65 -33.17 12.18 -177.24 -2.16 -35.33 16 23 C 0.36 20.20 8.19 85.12 0.70 20.89 16 24 O -0.73 -51.01 17.64 -73.68 -1.30 -52.31 16 25 H 0.07 1.18 8.14 -2.39 -0.02 1.16 16 26 H 0.09 1.26 8.14 -2.38 -0.02 1.24 16 27 H 0.04 1.03 8.14 -2.39 -0.02 1.01 16 28 H 0.09 1.92 7.58 -2.39 -0.02 1.91 16 29 H 0.09 1.18 8.14 -2.39 -0.02 1.16 16 30 H 0.10 1.25 8.14 -2.38 -0.02 1.23 16 31 H 0.41 3.70 6.17 -92.71 -0.57 3.13 16 32 H 0.19 -0.55 6.39 -2.91 -0.02 -0.57 16 33 H 0.24 -3.58 8.06 -2.91 -0.02 -3.60 16 34 H 0.15 3.95 7.65 -2.91 -0.02 3.93 16 35 H 0.28 15.11 9.30 -74.06 -0.69 14.42 16 36 H 0.24 -1.73 8.14 -2.39 -0.02 -1.75 16 37 H 0.25 -1.85 8.14 -2.39 -0.02 -1.87 16 38 H 0.41 8.66 8.09 -92.71 -0.75 7.91 16 Total: -1.00 -130.97 357.51 -11.79 -142.76 By element: Atomic # 1 Polarization: 31.52 SS G_CDS: -2.23 Total: 29.29 kcal Atomic # 6 Polarization: 53.67 SS G_CDS: 4.78 Total: 58.46 kcal Atomic # 7 Polarization: -75.65 SS G_CDS: -7.50 Total: -83.15 kcal Atomic # 8 Polarization: -158.41 SS G_CDS: -5.47 Total: -163.88 kcal Atomic # 16 Polarization: 17.89 SS G_CDS: -1.37 Total: 16.53 kcal Total: -130.97 -11.79 -142.76 kcal The number of atoms in the molecule is 38 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. REAL300031985192.mol2 39 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 152.441 kcal (2) G-P(sol) polarization free energy of solvation -130.969 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.472 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.789 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -142.758 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.683 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.50 seconds