Wall clock time and date at job start Wed Jan 15 2020 14:29:39 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 1.53001 * 1 3 3 H 1.08993 * 109.47331 * 2 1 4 4 C 1.52997 * 109.46997 * 239.99704 * 2 1 3 5 5 N 1.46506 * 109.47289 * 185.00271 * 4 2 1 6 6 C 1.34774 * 120.00072 * 180.02562 * 5 4 2 7 7 O 1.21522 * 120.00149 * 0.02562 * 6 5 4 8 8 C 1.48096 * 119.99745 * 179.97438 * 6 5 4 9 9 C 1.39551 * 119.96424 * 359.72649 * 8 6 5 10 10 C 1.37953 * 119.90608 * 179.78027 * 9 8 6 11 11 C 1.39091 * 119.90544 * 0.47551 * 10 9 8 12 12 C 1.39429 * 120.35089 * 359.77851 * 11 10 9 13 13 C 1.37905 * 119.79794 * 359.97438 * 12 11 10 14 14 C 1.50542 * 107.92601 * 179.97438 * 12 11 10 15 15 O 1.42653 * 109.35238 * 359.97438 * 14 12 11 16 Xx 1.42096 * 108.78372 * 359.97438 * 15 14 12 17 16 O 1.41999 * 126.46946 * 180.02562 * 16 15 14 18 17 N 1.46502 * 109.46950 * 120.00031 * 2 1 3 19 18 C 1.34773 * 119.99916 * 274.99808 * 18 2 1 20 19 O 1.21589 * 120.00112 * 359.97438 * 19 18 2 21 20 C 1.47510 * 119.99977 * 179.97438 * 19 18 2 22 21 N 1.31174 * 122.58211 * 0.02971 * 21 19 18 23 22 S 1.56189 * 108.93746 * 180.02562 * 22 21 19 24 23 N 1.69330 * 97.40298 * 359.97438 * 23 22 21 25 24 C 1.30929 * 106.29653 * 359.72909 * 24 23 22 26 25 O 1.35793 * 123.73944 * 180.22171 * 25 24 23 27 26 H 1.09000 * 109.46933 * 300.00129 * 1 2 3 28 27 H 1.09002 * 109.46801 * 60.00112 * 1 2 3 29 28 H 1.08993 * 109.47331 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.47289 * 65.00143 * 4 2 1 31 30 H 1.09004 * 109.47261 * 305.00399 * 4 2 1 32 31 H 0.97001 * 119.99251 * 0.02562 * 5 4 2 33 32 H 1.07997 * 120.04626 * 359.97438 * 9 8 6 34 33 H 1.08000 * 120.03924 * 180.22754 * 10 9 8 35 34 H 1.07998 * 120.01398 * 179.97438 * 13 12 11 36 35 H 1.09005 * 109.50352 * 119.98476 * 14 12 11 37 36 H 1.09003 * 109.50391 * 240.01158 * 14 12 11 38 37 H 0.96693 * 114.00400 * 359.97438 * 17 16 15 39 38 H 0.97004 * 119.99954 * 94.99910 * 18 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 1 1.8934 1.0276 0.0000 4 6 2.0400 -0.7213 -1.2492 5 7 3.5001 -0.8265 -1.1905 6 6 4.1731 -1.4285 -2.1911 7 8 3.5688 -1.8836 -3.1422 8 6 5.6490 -1.5343 -2.1320 9 6 6.3427 -1.0054 -1.0427 10 6 7.7172 -1.1087 -0.9867 11 6 8.4086 -1.7309 -2.0209 12 6 7.7194 -2.2558 -3.1134 13 6 6.3450 -2.1577 -3.1681 14 6 8.7301 -2.8564 -4.0537 15 8 10.0390 -2.6856 -3.5128 16 8 11.0086 -1.6418 -1.4141 17 7 2.0183 -0.6906 1.1962 18 6 2.1470 -0.0183 2.3571 19 8 1.8584 1.1616 2.4116 20 6 2.6382 -0.7138 3.5617 21 7 2.9644 -1.9843 3.5601 22 16 3.4388 -2.3876 4.9925 23 7 3.2391 -0.8731 5.7230 24 6 2.7973 -0.0697 4.7883 25 8 2.5196 1.2438 4.9919 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0276 -0.0005 29 1 1.7516 -0.1584 -2.1370 30 1 1.6053 -1.7199 -1.2951 31 1 3.9823 -0.4629 -0.4315 32 1 5.8040 -0.5188 -0.2432 33 1 8.2559 -0.7034 -0.1430 34 1 5.8077 -2.5627 -4.0129 35 1 8.5236 -3.9193 -4.1793 36 1 8.6685 -2.3577 -5.0210 37 1 11.8797 -1.9008 -1.7443 38 1 2.2490 -1.6318 1.1526 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 REAL300032545847.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 14:29:39 Heat of formation + Delta-G solvation = 10.042004 kcal Electronic energy + Delta-G solvation = -29410.148081 eV Core-core repulsion = 24806.983583 eV Total energy + Delta-G solvation = -4603.164498 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 = 2.47 seconds Orbital eigenvalues (eV) -41.90262 -41.34066 -40.19983 -39.48781 -37.41687 -36.77980 -35.17648 -34.61629 -32.96250 -32.73959 -32.28271 -31.72056 -31.58570 -27.78217 -27.28978 -26.91322 -24.62666 -23.47058 -23.26152 -21.75443 -21.31507 -20.89055 -19.57660 -19.34153 -18.32169 -17.73407 -17.29917 -16.80373 -16.58680 -16.45415 -16.37222 -16.17800 -15.95889 -15.49958 -15.39160 -15.17334 -14.98680 -14.90010 -14.85336 -14.39474 -14.20023 -13.96330 -13.65359 -13.43862 -13.42907 -12.94608 -12.89291 -12.56810 -12.34247 -12.03201 -11.64109 -11.31586 -11.30885 -10.97053 -10.96296 -10.80899 -10.56284 -10.26117 -10.17345 -10.07790 -9.85301 -9.41662 -8.55875 -6.71389 -2.98945 -1.12286 -0.55873 -0.39687 0.78681 1.20155 1.32792 1.59453 1.73560 2.12978 2.17327 2.52403 2.62204 2.68028 3.09921 3.13801 3.37740 3.53418 3.74734 3.89744 4.07837 4.11586 4.11988 4.14011 4.14983 4.29019 4.32560 4.33862 4.55112 4.62147 4.66974 4.73815 4.77042 4.80223 4.90226 5.03164 5.13723 5.34767 5.48993 6.21325 6.23016 6.58202 6.88802 7.12384 7.17620 7.26862 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010025 B = 0.003015 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2792.334257 B = 9284.044031 C =11192.771526 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.159 4.159 2 C 0.130 3.870 3 H 0.085 0.915 4 C 0.124 3.876 5 N -0.717 5.717 6 C 0.572 3.428 7 O -0.542 6.542 8 C -0.118 4.118 9 C -0.011 4.011 10 C -0.126 4.126 11 C 0.301 3.699 12 C -0.112 4.112 13 C 0.029 3.971 14 C 0.082 3.918 15 O -0.404 6.404 16 O -0.996 6.996 17 N -0.701 5.701 18 C 0.608 3.392 19 O -0.548 6.548 20 C -0.081 4.081 21 N -0.467 5.467 22 S 0.505 5.495 23 N -0.647 5.647 24 C 0.354 3.646 25 O -0.731 6.731 26 H 0.034 0.966 27 H 0.097 0.903 28 H 0.075 0.925 29 H 0.109 0.891 30 H 0.094 0.906 31 H 0.408 0.592 32 H 0.186 0.814 33 H 0.172 0.828 34 H 0.222 0.778 35 H 0.240 0.760 36 H 0.241 0.759 37 H 0.280 0.720 38 H 0.415 0.585 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.469 -11.998 -26.332 29.279 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 -0.218 4.218 2 C 0.026 3.974 3 H 0.103 0.897 4 C 0.001 3.999 5 N -0.368 5.368 6 C 0.358 3.642 7 O -0.421 6.421 8 C -0.121 4.121 9 C -0.029 4.029 10 C -0.144 4.144 11 C 0.289 3.711 12 C -0.114 4.114 13 C 0.011 3.989 14 C 0.000 4.000 15 O -0.346 6.346 16 O -0.812 6.812 17 N -0.356 5.356 18 C 0.390 3.610 19 O -0.423 6.423 20 C -0.270 4.270 21 N -0.316 5.316 22 S 0.544 5.456 23 N -0.521 5.521 24 C 0.137 3.863 25 O -0.644 6.644 26 H 0.053 0.947 27 H 0.115 0.885 28 H 0.094 0.906 29 H 0.127 0.873 30 H 0.112 0.888 31 H 0.245 0.755 32 H 0.203 0.797 33 H 0.189 0.811 34 H 0.239 0.761 35 H 0.253 0.747 36 H 0.254 0.746 37 H 0.108 0.892 38 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges -4.979 -12.324 -25.671 28.908 hybrid contribution 1.649 1.442 0.736 2.311 sum -3.330 -10.882 -24.935 27.409 Atomic orbital electron populations 1.22097 0.93277 1.03489 1.02920 1.21382 0.95884 0.97532 0.82652 0.89703 1.21786 0.78546 1.02697 0.96916 1.45967 1.08713 1.58670 1.23477 1.17748 0.85857 0.78136 0.82417 1.90841 1.69455 1.48356 1.33415 1.20349 0.94432 1.01304 0.95989 1.21670 0.87486 0.95307 0.98485 1.21789 0.92470 0.99787 1.00364 1.29805 0.40096 1.03119 0.98127 1.22424 0.92858 1.01130 0.94944 1.21223 0.86266 0.92310 0.99066 1.23038 0.83028 0.98625 0.95273 1.95382 1.28337 1.42693 1.68217 1.93441 1.25782 1.89663 1.72338 1.45763 1.67481 1.14488 1.07904 1.16830 0.77104 0.85115 0.81961 1.90805 1.50306 1.16808 1.84372 1.22612 1.15233 0.90119 0.99082 1.71976 1.15028 1.16012 1.28587 1.81115 1.54300 1.18106 0.92036 1.77112 1.40959 1.04237 1.29744 1.21237 0.85781 0.92299 0.86936 1.93859 1.71109 1.09542 1.89885 0.94682 0.88453 0.90640 0.87323 0.88835 0.75475 0.79722 0.81074 0.76109 0.74699 0.74598 0.89199 0.74803 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 -2.81 9.48 71.98 0.68 -2.13 16 2 C 0.13 2.37 2.73 44.99 0.12 2.50 16 3 H 0.08 1.85 7.58 -2.39 -0.02 1.83 16 4 C 0.12 1.31 5.23 86.38 0.45 1.76 16 5 N -0.72 -7.15 5.34 -465.72 -2.49 -9.64 16 6 C 0.57 5.41 7.78 86.86 0.68 6.09 16 7 O -0.54 -7.51 16.33 -3.78 -0.06 -7.58 16 8 C -0.12 -0.69 5.88 -20.04 -0.12 -0.80 16 9 C -0.01 -0.09 9.54 22.52 0.21 0.13 16 10 C -0.13 -1.82 10.08 22.41 0.23 -1.59 16 11 C 0.30 5.55 10.27 22.76 0.23 5.78 16 12 C -0.11 -0.64 6.30 -19.71 -0.12 -0.77 16 13 C 0.03 0.04 9.58 22.50 0.22 0.25 16 14 C 0.08 0.31 7.74 71.19 0.55 0.86 16 15 O -0.40 -10.43 15.05 -128.57 -1.94 -12.37 16 16 O -1.00 -54.38 18.54 -128.57 -2.38 -56.76 16 17 N -0.70 -17.94 4.51 -445.74 -2.01 -19.95 16 18 C 0.61 25.20 7.77 86.69 0.67 25.87 16 19 O -0.55 -27.90 15.38 13.49 0.21 -27.70 16 20 C -0.08 -3.85 6.69 41.98 0.28 -3.56 16 21 N -0.47 -17.91 10.83 -77.91 -0.84 -18.75 16 22 S 0.50 19.50 24.20 -56.49 -1.37 18.14 16 23 N -0.65 -35.50 12.18 -177.23 -2.16 -37.66 16 24 C 0.35 21.30 8.19 85.12 0.70 22.00 16 25 O -0.73 -53.35 17.64 -73.75 -1.30 -54.65 16 26 H 0.03 0.90 8.14 -2.39 -0.02 0.88 16 27 H 0.10 1.15 8.14 -2.39 -0.02 1.13 16 28 H 0.07 1.11 8.14 -2.39 -0.02 1.09 16 29 H 0.11 0.88 8.14 -2.39 -0.02 0.86 16 30 H 0.09 0.87 8.14 -2.38 -0.02 0.85 16 31 H 0.41 4.09 6.16 -92.71 -0.57 3.52 16 32 H 0.19 0.93 6.39 -2.91 -0.02 0.91 16 33 H 0.17 2.93 8.06 -2.91 -0.02 2.91 16 34 H 0.22 -1.15 7.64 -2.91 -0.02 -1.17 16 35 H 0.24 -1.42 8.14 -2.38 -0.02 -1.44 16 36 H 0.24 -1.48 8.14 -2.39 -0.02 -1.50 16 37 H 0.28 14.91 9.30 -74.06 -0.69 14.22 16 38 H 0.41 8.90 8.09 -92.71 -0.75 8.15 16 Total: -1.00 -126.52 357.47 -11.79 -138.30 By element: Atomic # 1 Polarization: 34.46 SS G_CDS: -2.23 Total: 32.23 kcal Atomic # 6 Polarization: 51.60 SS G_CDS: 4.78 Total: 56.38 kcal Atomic # 7 Polarization: -78.50 SS G_CDS: -7.50 Total: -86.00 kcal Atomic # 8 Polarization: -153.58 SS G_CDS: -5.47 Total: -159.05 kcal Atomic # 16 Polarization: 19.50 SS G_CDS: -1.37 Total: 18.14 kcal Total: -126.52 -11.79 -138.30 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. REAL300032545847.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 148.345 kcal (2) G-P(sol) polarization free energy of solvation -126.518 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.827 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) -138.303 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.042 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.47 seconds