Wall clock time and date at job start Wed Jan 15 2020 14:35:38 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 1.52999 * 1 3 3 H 1.08996 * 109.47110 * 2 1 4 4 C 1.52999 * 109.47245 * 120.00637 * 2 1 3 5 5 N 1.46503 * 109.47300 * 175.00177 * 4 2 1 6 6 C 1.34770 * 120.00036 * 179.97438 * 5 4 2 7 7 O 1.21593 * 119.99980 * 0.02562 * 6 5 4 8 8 C 1.47514 * 119.99938 * 179.97438 * 6 5 4 9 9 N 1.31170 * 122.58065 * 359.71949 * 8 6 5 10 10 S 1.56189 * 108.93782 * 179.88741 * 9 8 6 11 11 N 1.69340 * 97.39929 * 0.32128 * 10 9 8 12 12 C 1.30928 * 106.29638 * 359.81294 * 11 10 9 13 13 O 1.35797 * 123.73411 * 179.97438 * 12 11 10 14 14 N 1.46505 * 109.47062 * 240.00335 * 2 1 3 15 15 C 1.34774 * 119.99828 * 85.00118 * 14 2 1 16 16 O 1.21555 * 120.00131 * 0.02562 * 15 14 2 17 17 C 1.47856 * 119.99996 * 179.97438 * 15 14 2 18 18 C 1.39717 * 120.12748 * 0.02562 * 17 15 14 19 19 C 1.38066 * 120.23174 * 180.02562 * 18 17 15 20 20 C 1.38142 * 120.26909 * 359.97370 * 19 18 17 21 21 C 1.39600 * 119.89460 * 0.02750 * 20 19 18 22 22 C 1.38844 * 120.25682 * 0.02562 * 21 20 19 23 Xx 1.57052 * 106.89799 * 180.02562 * 21 20 19 24 23 O 1.41999 * 126.47630 * 179.97438 * 23 21 20 25 24 O 1.42092 * 107.04783 * 0.22544 * 23 21 20 26 25 C 1.42642 * 108.82065 * 359.63274 * 25 23 21 27 26 H 1.08994 * 109.47258 * 299.99598 * 1 2 3 28 27 H 1.09004 * 109.47257 * 59.99681 * 1 2 3 29 28 H 1.09003 * 109.46725 * 179.97438 * 1 2 3 30 29 H 1.08997 * 109.46827 * 295.00127 * 4 2 1 31 30 H 1.09000 * 109.47460 * 54.99869 * 4 2 1 32 31 H 0.97000 * 119.99894 * 0.02562 * 5 4 2 33 32 H 0.96993 * 120.00420 * 264.99809 * 14 2 1 34 33 H 1.08003 * 119.88530 * 0.02562 * 18 17 15 35 34 H 1.07994 * 119.86493 * 179.97438 * 19 18 17 36 35 H 1.07999 * 120.19491 * 179.97438 * 22 21 20 37 36 H 0.96700 * 114.00257 * 180.02562 * 24 23 21 38 37 H 1.09004 * 109.68383 * 240.27537 * 26 25 23 39 38 H 1.08991 * 109.27559 * 120.23481 * 26 25 23 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 1.8933 1.0276 0.0000 4 6 2.0400 -0.7214 1.2491 5 7 3.5001 -0.8265 1.1905 6 6 4.1731 -1.4284 2.1910 7 8 3.5684 -1.8847 3.1421 8 6 5.6432 -1.5347 2.1316 9 7 6.3453 -1.0663 1.1275 10 16 7.8588 -1.3462 1.3930 11 7 7.6774 -2.1309 2.8827 12 6 6.3929 -2.1460 3.1360 13 8 5.8509 -2.6965 4.2528 14 7 2.0183 -0.6906 -1.1963 15 6 2.1470 -0.0181 -2.3571 16 8 1.8584 1.1614 -2.4115 17 6 2.6404 -0.7149 -3.5643 18 6 2.9734 -2.0705 -3.5047 19 6 3.4349 -2.7231 -4.6305 20 6 3.5703 -2.0412 -5.8242 21 6 3.2399 -0.6866 -5.8931 22 6 2.7761 -0.0214 -4.7661 23 8 3.3068 1.0770 -7.8980 24 8 3.9768 -1.3625 -8.0827 25 6 4.0360 -2.4731 -7.1894 26 1 -0.3633 0.5137 0.8900 27 1 -0.3634 0.5139 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 1.7516 -0.1585 2.1369 30 1 1.6054 -1.7199 1.2950 31 1 3.9825 -0.4621 0.4319 32 1 2.2490 -1.6316 -1.1528 33 1 2.8696 -2.6097 -2.5747 34 1 3.6910 -3.7709 -4.5776 35 1 2.5212 1.0267 -4.8204 36 1 3.5286 1.1603 -8.8356 37 1 5.0609 -2.8386 -7.1255 38 1 3.3888 -3.2678 -7.5601 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 REAL300032564396.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 14:35:38 Heat of formation + Delta-G solvation = 8.347525 kcal Electronic energy + Delta-G solvation = -29394.736921 eV Core-core repulsion = 24791.498945 eV Total energy + Delta-G solvation = -4603.237976 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 = 5.63 seconds Orbital eigenvalues (eV) -41.96342 -41.27154 -40.32432 -39.39631 -37.57182 -36.70164 -35.22908 -34.45210 -33.26170 -32.68197 -32.18125 -31.68777 -31.42933 -28.31523 -27.62375 -26.24500 -24.30159 -23.94748 -22.55364 -22.21329 -21.50696 -20.83391 -19.53206 -19.29580 -18.36226 -17.81189 -17.33627 -16.90316 -16.88007 -16.58213 -16.38518 -15.99786 -15.79984 -15.54862 -15.45723 -15.16614 -15.00059 -14.85049 -14.43305 -14.28848 -14.11679 -13.94179 -13.69459 -13.51019 -13.40143 -13.18572 -12.94595 -12.55336 -12.33788 -12.07812 -11.57370 -11.37230 -11.30849 -10.98336 -10.92381 -10.79752 -10.54954 -10.37074 -10.14469 -10.03797 -9.83967 -9.41694 -8.54009 -6.68902 -2.96743 -1.02583 -0.62407 -0.38987 0.79839 1.24788 1.34490 1.60233 1.65921 2.10314 2.16278 2.53686 2.59379 2.70391 3.16645 3.21350 3.34491 3.50567 3.71989 3.89548 4.04117 4.13801 4.14447 4.15946 4.22935 4.29206 4.32978 4.42364 4.57850 4.60240 4.66968 4.69524 4.79911 4.95334 4.96449 4.98648 5.24207 5.28682 5.41039 6.21238 6.23036 6.55835 6.88830 7.13796 7.20458 7.25164 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010504 B = 0.002954 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2664.906926 B = 9476.099520 C =11192.335732 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 H 0.086 0.914 4 C 0.113 3.887 5 N -0.704 5.704 6 C 0.606 3.394 7 O -0.549 6.549 8 C -0.081 4.081 9 N -0.470 5.470 10 S 0.508 5.492 11 N -0.645 5.645 12 C 0.355 3.645 13 O -0.731 6.731 14 N -0.697 5.697 15 C 0.563 3.437 16 O -0.561 6.561 17 C -0.075 4.075 18 C -0.051 4.051 19 C -0.015 4.015 20 C -0.081 4.081 21 C 0.273 3.727 22 C -0.086 4.086 23 O -1.010 7.010 24 O -0.409 6.409 25 C 0.077 3.923 26 H 0.081 0.919 27 H 0.057 0.943 28 H 0.082 0.918 29 H 0.082 0.918 30 H 0.092 0.908 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 0.242 0.758 38 H 0.248 0.752 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.308 -10.026 -15.826 20.919 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 H 0.105 0.895 4 C -0.010 4.010 5 N -0.359 5.359 6 C 0.388 3.612 7 O -0.425 6.425 8 C -0.270 4.270 9 N -0.320 5.320 10 S 0.547 5.453 11 N -0.518 5.518 12 C 0.138 3.862 13 O -0.643 6.643 14 N -0.351 5.351 15 C 0.349 3.651 16 O -0.439 6.439 17 C -0.078 4.078 18 C -0.069 4.069 19 C -0.031 4.031 20 C -0.082 4.082 21 C 0.261 3.739 22 C -0.105 4.105 23 O -0.827 6.827 24 O -0.351 6.351 25 C -0.005 4.005 26 H 0.100 0.900 27 H 0.076 0.924 28 H 0.101 0.899 29 H 0.100 0.900 30 H 0.110 0.890 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 0.255 0.745 38 H 0.261 0.739 Dipole moment (debyes) X Y Z Total from point charges -8.783 -9.089 -15.157 19.735 hybrid contribution -0.747 1.121 -0.755 1.544 sum -9.530 -7.968 -15.911 20.186 Atomic orbital electron populations 1.22071 0.91871 1.04129 1.03326 1.21219 0.96210 0.97025 0.81753 0.89550 1.21861 0.78560 1.02657 0.97951 1.45597 1.07865 1.59486 1.22975 1.16843 0.83865 0.78052 0.82464 1.90803 1.68472 1.48734 1.34443 1.22579 0.97849 1.11455 0.95095 1.71968 1.11510 1.20526 1.27949 1.81085 1.04505 1.45092 1.14574 1.77110 1.20303 1.37252 1.17143 1.21201 0.86413 0.87139 0.91402 1.93859 1.77325 1.63254 1.29901 1.45812 1.66052 1.14990 1.08212 1.17980 0.77728 0.86028 0.83340 1.90888 1.50918 1.17086 1.85057 1.19791 1.03829 0.95026 0.89191 1.22416 0.91356 0.90637 1.02460 1.21705 0.93956 1.03220 0.84265 1.23093 0.98778 0.85258 1.01114 1.29270 1.08017 0.82698 0.53874 1.21532 0.96998 1.04285 0.87703 1.93465 1.93843 1.74015 1.21367 1.95400 1.37076 1.43689 1.58887 1.23169 0.99564 0.93981 0.83772 0.90020 0.92402 0.89888 0.90003 0.88995 0.75069 0.74101 0.77791 0.73375 0.83305 0.89526 0.74516 0.73947 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 H 0.09 1.54 7.58 -2.39 -0.02 1.52 16 4 C 0.11 2.11 5.23 86.38 0.45 2.56 16 5 N -0.70 -18.71 5.38 -466.30 -2.51 -21.22 16 6 C 0.61 25.35 7.81 86.69 0.68 26.03 16 7 O -0.55 -28.01 15.72 13.48 0.21 -27.80 16 8 C -0.08 -3.80 6.69 41.98 0.28 -3.52 16 9 N -0.47 -17.93 10.83 -77.92 -0.84 -18.77 16 10 S 0.51 19.08 24.20 -56.49 -1.37 17.71 16 11 N -0.64 -34.53 12.18 -177.22 -2.16 -36.69 16 12 C 0.35 21.04 8.19 85.12 0.70 21.74 16 13 O -0.73 -52.58 17.64 -73.79 -1.30 -53.88 16 14 N -0.70 -6.85 4.47 -445.39 -1.99 -8.84 16 15 C 0.56 8.41 7.74 86.79 0.67 9.08 16 16 O -0.56 -14.14 16.01 -3.89 -0.06 -14.20 16 17 C -0.07 -0.72 5.87 -20.09 -0.12 -0.84 16 18 C -0.05 0.11 9.54 22.59 0.22 0.33 16 19 C -0.01 0.11 10.02 22.21 0.22 0.33 16 20 C -0.08 -0.20 6.31 -19.60 -0.12 -0.33 16 21 C 0.27 5.19 10.26 22.74 0.23 5.42 16 22 C -0.09 -1.58 9.64 22.70 0.22 -1.36 16 23 O -1.01 -57.14 18.54 -128.57 -2.38 -59.52 16 24 O -0.41 -10.42 15.05 -128.57 -1.93 -12.35 16 25 C 0.08 0.11 7.74 71.20 0.55 0.66 16 26 H 0.08 0.82 8.14 -2.39 -0.02 0.80 16 27 H 0.06 0.79 8.14 -2.38 -0.02 0.77 16 28 H 0.08 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.08 1.71 8.14 -2.39 -0.02 1.69 16 30 H 0.09 1.51 8.14 -2.39 -0.02 1.49 16 31 H 0.41 9.59 7.63 -92.71 -0.71 8.88 16 32 H 0.42 1.37 6.63 -92.71 -0.61 0.75 16 33 H 0.21 -1.89 6.39 -2.91 -0.02 -1.90 16 34 H 0.25 -4.77 8.06 -2.91 -0.02 -4.79 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 -2.00 8.14 -2.39 -0.02 -2.02 16 38 H 0.25 -2.31 8.14 -2.39 -0.02 -2.33 16 Total: -1.00 -138.77 357.51 -11.79 -150.56 By element: Atomic # 1 Polarization: 26.05 SS G_CDS: -2.23 Total: 23.82 kcal Atomic # 6 Polarization: 56.39 SS G_CDS: 4.78 Total: 61.17 kcal Atomic # 7 Polarization: -78.01 SS G_CDS: -7.50 Total: -85.51 kcal Atomic # 8 Polarization: -162.28 SS G_CDS: -5.47 Total: -167.75 kcal Atomic # 16 Polarization: 19.08 SS G_CDS: -1.37 Total: 17.71 kcal Total: -138.77 -11.79 -150.56 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. REAL300032564396.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 158.908 kcal (2) G-P(sol) polarization free energy of solvation -138.775 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.786 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.561 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.348 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.63 seconds