Wall clock time and date at job start Wed Jan 15 2020 12:48:23 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 1.52994 * 1 3 3 C 1.53002 * 109.46985 * 2 1 4 4 N 1.46506 * 109.47035 * 174.99989 * 3 2 1 5 5 C 1.34777 * 119.99873 * 179.97438 * 4 3 2 6 6 O 1.21601 * 120.00027 * 0.02562 * 5 4 3 7 7 C 1.47506 * 120.00014 * 180.02562 * 5 4 3 8 8 N 1.31176 * 122.57989 * 359.70923 * 7 5 4 9 9 S 1.56192 * 108.93366 * 179.88906 * 8 7 5 10 10 N 1.69338 * 97.40300 * 0.33156 * 9 8 7 11 11 C 1.30926 * 106.29616 * 359.80405 * 10 9 8 12 12 O 1.35791 * 123.73402 * 179.97438 * 11 10 9 13 13 N 1.46499 * 109.47599 * 120.00227 * 2 1 3 14 14 C 1.34771 * 120.00093 * 84.99705 * 13 2 1 15 15 O 1.21557 * 120.00059 * 0.02562 * 14 13 2 16 16 C 1.47857 * 120.00130 * 180.02562 * 14 13 2 17 17 C 1.39722 * 120.12829 * 0.02562 * 16 14 13 18 18 C 1.38062 * 120.23363 * 179.97438 * 17 16 14 19 19 C 1.38143 * 120.27067 * 0.02570 * 18 17 16 20 20 C 1.39599 * 119.89307 * 359.97438 * 19 18 17 21 21 C 1.38851 * 120.25756 * 359.74663 * 20 19 18 22 Xx 1.57053 * 106.90351 * 179.97438 * 20 19 18 23 22 O 1.41995 * 126.48124 * 180.02562 * 22 20 19 24 23 O 1.42091 * 107.04326 * 0.02562 * 22 20 19 25 24 C 1.42644 * 108.82283 * 359.97438 * 24 22 20 26 25 H 1.08994 * 109.47401 * 59.99737 * 1 2 3 27 26 H 1.09001 * 109.47025 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.47054 * 299.99202 * 1 2 3 29 28 H 1.09000 * 109.47091 * 240.00041 * 2 1 3 30 29 H 1.09004 * 109.46930 * 55.00219 * 3 2 1 31 30 H 1.09000 * 109.47312 * 295.00163 * 3 2 1 32 31 H 0.96999 * 120.00080 * 0.02562 * 4 3 2 33 32 H 0.97004 * 119.99694 * 265.00664 * 13 2 1 34 33 H 1.07997 * 119.88285 * 359.95517 * 17 16 14 35 34 H 1.08000 * 119.86821 * 179.97438 * 18 17 16 36 35 H 1.08001 * 120.20234 * 180.27516 * 21 20 19 37 36 H 0.96696 * 113.99986 * 179.97438 * 23 22 20 38 37 H 1.09002 * 109.50168 * 240.01253 * 25 24 22 39 38 H 1.09004 * 109.46624 * 119.96733 * 25 24 22 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1730 2.6118 0.1413 6 8 3.5683 3.6637 0.0608 7 6 5.6431 2.6136 0.2620 8 7 6.3454 1.5098 0.3577 9 16 7.8589 1.8798 0.4663 10 7 7.6774 3.5622 0.4017 11 6 6.3929 3.7891 0.2890 12 8 5.8508 5.0314 0.2082 13 7 2.0184 -0.6906 1.1961 14 6 2.1471 -2.0322 1.1943 15 8 1.8584 -2.6691 0.2000 16 6 2.6395 -2.7293 2.4017 17 6 2.9717 -1.9999 3.5462 18 6 3.4312 -2.6486 4.6749 19 6 3.5666 -4.0234 4.6814 20 6 3.2372 -4.7603 3.5425 21 6 2.7687 -4.1174 2.4044 22 8 3.3071 -7.3782 3.0166 23 8 3.9791 -6.3180 5.2208 24 6 4.0324 -4.9897 5.7380 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5137 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6053 1.9815 0.8419 30 1 1.7515 1.9299 -0.9314 31 1 3.9824 0.6052 0.1843 32 1 2.2490 -0.1823 1.9894 33 1 2.8689 -0.9248 3.5477 34 1 3.6867 -2.0790 5.5562 35 1 2.5099 -4.6888 1.5253 36 1 3.5300 -8.2316 3.4129 37 1 5.0569 -4.7511 6.0234 38 1 3.3844 -4.9137 6.6113 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 REAL300031980575.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 12:48:23 Heat of formation + Delta-G solvation = 8.297328 kcal Electronic energy + Delta-G solvation = -29393.880709 eV Core-core repulsion = 24790.640556 eV Total energy + Delta-G solvation = -4603.240153 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 = 1.34 seconds Orbital eigenvalues (eV) -41.96304 -41.27050 -40.32420 -39.39514 -37.57138 -36.70165 -35.22897 -34.45225 -33.26172 -32.68155 -32.18174 -31.68682 -31.42947 -28.31512 -27.62385 -26.24477 -24.30160 -23.94742 -22.55333 -22.21324 -21.50682 -20.83358 -19.53206 -19.29578 -18.36227 -17.81155 -17.33602 -16.90275 -16.88034 -16.58180 -16.38418 -15.99871 -15.79978 -15.54891 -15.45681 -15.16574 -15.00093 -14.85031 -14.43227 -14.28817 -14.11618 -13.94220 -13.69491 -13.50978 -13.40163 -13.18541 -12.94619 -12.55367 -12.33773 -12.07758 -11.57393 -11.37250 -11.30863 -10.98340 -10.92356 -10.79751 -10.54961 -10.37078 -10.14453 -10.03656 -9.83983 -9.41656 -8.54010 -6.68891 -2.96704 -1.02582 -0.62404 -0.39026 0.79854 1.24796 1.34481 1.60218 1.65903 2.10302 2.16276 2.53683 2.59363 2.70389 3.16655 3.21347 3.34496 3.50553 3.71994 3.89531 4.04104 4.14174 4.14473 4.15460 4.22941 4.29202 4.32967 4.42381 4.57852 4.60234 4.66937 4.69519 4.79908 4.95312 4.96426 4.98649 5.24203 5.28681 5.41029 6.21231 6.23025 6.55834 6.88813 7.13816 7.20585 7.25149 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010505 B = 0.002953 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2664.742650 B = 9479.528066 C =11194.428119 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.142 3.858 3 C 0.113 3.887 4 N -0.704 5.704 5 C 0.606 3.394 6 O -0.549 6.549 7 C -0.081 4.081 8 N -0.470 5.470 9 S 0.508 5.492 10 N -0.645 5.645 11 C 0.355 3.645 12 O -0.731 6.731 13 N -0.697 5.697 14 C 0.563 3.437 15 O -0.561 6.561 16 C -0.075 4.075 17 C -0.051 4.051 18 C -0.015 4.015 19 C -0.081 4.081 20 C 0.273 3.727 21 C -0.086 4.086 22 O -1.011 7.011 23 O -0.409 6.409 24 C 0.077 3.923 25 H 0.081 0.919 26 H 0.057 0.943 27 H 0.082 0.918 28 H 0.086 0.914 29 H 0.092 0.908 30 H 0.082 0.918 31 H 0.412 0.588 32 H 0.420 0.580 33 H 0.205 0.795 34 H 0.250 0.750 35 H 0.149 0.851 36 H 0.277 0.723 37 H 0.243 0.757 38 H 0.247 0.753 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.325 -8.688 16.612 20.938 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 -0.214 4.214 2 C 0.038 3.962 3 C -0.010 4.010 4 N -0.359 5.359 5 C 0.388 3.612 6 O -0.425 6.425 7 C -0.270 4.270 8 N -0.320 5.320 9 S 0.547 5.453 10 N -0.518 5.518 11 C 0.138 3.862 12 O -0.643 6.643 13 N -0.351 5.351 14 C 0.349 3.651 15 O -0.440 6.440 16 C -0.078 4.078 17 C -0.069 4.069 18 C -0.031 4.031 19 C -0.082 4.082 20 C 0.261 3.739 21 C -0.105 4.105 22 O -0.827 6.827 23 O -0.350 6.350 24 C -0.005 4.005 25 H 0.100 0.900 26 H 0.076 0.924 27 H 0.101 0.899 28 H 0.104 0.896 29 H 0.110 0.890 30 H 0.100 0.900 31 H 0.249 0.751 32 H 0.259 0.741 33 H 0.222 0.778 34 H 0.266 0.734 35 H 0.167 0.833 36 H 0.105 0.895 37 H 0.256 0.744 38 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges -8.800 -8.578 15.465 19.753 hybrid contribution -0.748 -1.214 -0.593 1.545 sum -9.548 -9.792 14.873 20.205 Atomic orbital electron populations 1.22070 0.91871 1.02925 1.04531 1.21218 0.96209 0.90272 0.88510 1.21864 0.78559 0.96101 1.04505 1.45599 1.07867 1.07431 1.75028 1.16845 0.83867 0.84109 0.76405 1.90805 1.68477 1.33036 1.50139 1.22580 0.97845 0.88883 1.17675 1.71972 1.11507 1.32244 1.16229 1.81085 1.04505 1.00069 1.59598 1.77109 1.20299 1.10312 1.44089 1.21200 0.86413 0.92953 0.85586 1.93858 1.77320 1.20715 1.72441 1.45812 1.66045 1.05383 1.17823 1.17980 0.77722 0.82732 0.86641 1.90889 1.50910 1.66702 1.35452 1.19793 1.03860 0.87189 0.96993 1.22415 0.91363 1.03783 0.89310 1.21706 0.93948 0.85930 1.01558 1.23093 0.98780 0.93297 0.93076 1.29273 1.07984 0.39298 0.97308 1.21534 0.96964 0.92907 0.99115 1.93464 1.93862 1.27754 1.67636 1.95401 1.36126 1.26787 1.76730 1.23173 0.99525 0.83378 0.94413 0.90019 0.92400 0.89889 0.89552 0.88994 0.90003 0.75069 0.74097 0.77793 0.73369 0.83307 0.89534 0.74376 0.74052 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -1.68 9.48 71.98 0.68 -1.00 16 2 C 0.14 1.95 2.73 44.99 0.12 2.07 16 3 C 0.11 2.11 5.23 86.38 0.45 2.56 16 4 N -0.70 -18.71 5.38 -466.27 -2.51 -21.22 16 5 C 0.61 25.35 7.81 86.69 0.68 26.03 16 6 O -0.55 -28.02 15.72 13.45 0.21 -27.81 16 7 C -0.08 -3.80 6.69 41.98 0.28 -3.52 16 8 N -0.47 -17.93 10.83 -77.92 -0.84 -18.77 16 9 S 0.51 19.09 24.20 -56.49 -1.37 17.72 16 10 N -0.64 -34.53 12.18 -177.23 -2.16 -36.69 16 11 C 0.35 21.04 8.19 85.12 0.70 21.74 16 12 O -0.73 -52.58 17.64 -73.72 -1.30 -53.88 16 13 N -0.70 -6.85 4.47 -445.41 -1.99 -8.84 16 14 C 0.56 8.41 7.74 86.79 0.67 9.09 16 15 O -0.56 -14.14 16.01 -3.89 -0.06 -14.20 16 16 C -0.07 -0.72 5.87 -20.09 -0.12 -0.84 16 17 C -0.05 0.11 9.54 22.59 0.22 0.33 16 18 C -0.01 0.11 10.02 22.21 0.22 0.33 16 19 C -0.08 -0.20 6.31 -19.60 -0.12 -0.33 16 20 C 0.27 5.19 10.26 22.75 0.23 5.42 16 21 C -0.09 -1.58 9.64 22.70 0.22 -1.36 16 22 O -1.01 -57.17 18.54 -128.57 -2.38 -59.56 16 23 O -0.41 -10.41 15.05 -128.57 -1.93 -12.35 16 24 C 0.08 0.11 7.74 71.19 0.55 0.66 16 25 H 0.08 0.82 8.14 -2.39 -0.02 0.80 16 26 H 0.06 0.79 8.14 -2.39 -0.02 0.77 16 27 H 0.08 0.61 8.14 -2.38 -0.02 0.59 16 28 H 0.09 1.54 7.58 -2.39 -0.02 1.52 16 29 H 0.09 1.51 8.14 -2.38 -0.02 1.49 16 30 H 0.08 1.71 8.14 -2.39 -0.02 1.69 16 31 H 0.41 9.59 7.63 -92.71 -0.71 8.89 16 32 H 0.42 1.36 6.63 -92.71 -0.61 0.75 16 33 H 0.21 -1.89 6.39 -2.91 -0.02 -1.91 16 34 H 0.25 -4.77 8.06 -2.91 -0.02 -4.80 16 35 H 0.15 3.88 7.65 -2.91 -0.02 3.86 16 36 H 0.28 15.20 9.30 -74.06 -0.69 14.51 16 37 H 0.24 -2.02 8.14 -2.39 -0.02 -2.04 16 38 H 0.25 -2.30 8.14 -2.39 -0.02 -2.32 16 Total: -1.00 -138.83 357.51 -11.79 -150.62 By element: Atomic # 1 Polarization: 26.03 SS G_CDS: -2.23 Total: 23.80 kcal Atomic # 6 Polarization: 56.39 SS G_CDS: 4.78 Total: 61.17 kcal Atomic # 7 Polarization: -78.02 SS G_CDS: -7.50 Total: -85.52 kcal Atomic # 8 Polarization: -162.32 SS G_CDS: -5.47 Total: -167.79 kcal Atomic # 16 Polarization: 19.09 SS G_CDS: -1.37 Total: 17.72 kcal Total: -138.83 -11.79 -150.62 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. REAL300031980575.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 158.917 kcal (2) G-P(sol) polarization free energy of solvation -138.834 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.083 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.619 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds