Wall clock time and date at job start Fri Jan 17 2020 00:06:47 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= 0 * 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 O 2 2 C 1.22480 * 1 3 3 O 1.22477 * 119.99244 * 2 1 4 4 C 1.46156 * 120.00106 * 180.02562 * 2 1 3 5 5 C 1.36959 * 126.19140 * 359.97438 * 4 2 1 6 6 N 1.30812 * 113.90619 * 179.73127 * 5 4 2 7 7 C 1.29453 * 117.49028 * 0.52540 * 6 5 4 8 8 C 1.50696 * 124.69974 * 179.76199 * 7 6 5 9 9 C 1.53009 * 109.46983 * 89.69093 * 8 7 6 10 10 N 1.46906 * 109.46950 * 179.97438 * 9 8 7 11 11 H 1.00907 * 109.46405 * 60.00606 * 10 9 8 12 12 H 1.00896 * 109.47329 * 300.00789 * 10 9 8 13 13 C 1.46897 * 109.46864 * 180.02562 * 10 9 8 14 14 C 1.50706 * 109.46900 * 180.02562 * 13 10 9 15 15 C 1.38368 * 119.87987 * 269.72825 * 14 13 10 16 16 C 1.37977 * 120.11866 * 179.76599 * 15 14 13 17 17 C 1.39386 * 119.87751 * 0.52862 * 16 15 14 18 Xx 1.56996 * 120.12036 * 179.69855 * 17 16 15 19 18 O 1.41997 * 120.00232 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00066 * 0.02765 * 18 17 16 21 20 C 1.39389 * 119.75925 * 359.72991 * 17 16 15 22 21 C 1.37977 * 119.87474 * 359.97438 * 21 17 16 23 22 S 1.70924 * 110.60465 * 359.49242 * 7 6 5 24 23 H 1.07996 * 123.04856 * 0.02884 * 5 4 2 25 24 H 1.09004 * 109.47136 * 329.70090 * 8 7 6 26 25 H 1.08995 * 109.47896 * 209.69650 * 8 7 6 27 26 H 1.09000 * 109.46622 * 60.00979 * 9 8 7 28 27 H 1.08991 * 109.47507 * 300.00488 * 9 8 7 29 28 H 1.09000 * 109.46743 * 60.01022 * 13 10 9 30 29 H 1.09000 * 109.47313 * 300.00205 * 13 10 9 31 30 H 1.08003 * 119.93508 * 0.02562 * 15 14 13 32 31 H 1.08001 * 120.05866 * 180.23724 * 16 15 14 33 32 H 0.96697 * 114.00283 * 180.02562 * 19 18 17 34 33 H 0.96702 * 114.00184 * 179.97438 * 20 18 17 35 34 H 1.07998 * 120.06232 * 180.02562 * 21 17 16 36 35 H 1.07997 * 119.93666 * 180.02562 * 22 21 17 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 1.2248 0.0000 0.0000 3 8 1.8370 1.0608 0.0000 4 6 1.9556 -1.2657 -0.0006 5 6 1.4028 -2.5188 -0.0006 6 7 2.2829 -3.4865 -0.0068 7 6 3.5345 -3.1560 -0.0014 8 6 4.6803 -4.1348 -0.0020 9 6 5.0676 -4.4658 -1.4448 10 7 6.1850 -5.4195 -1.4453 11 1 5.9060 -6.2646 -0.9696 12 1 6.9758 -5.0114 -0.9699 13 6 6.5572 -5.7368 -2.8304 14 6 7.7030 -6.7157 -2.8310 15 6 9.0064 -6.2512 -2.8365 16 6 10.0592 -7.1430 -2.8322 17 6 9.8079 -8.5140 -2.8334 18 8 10.7426 -10.9300 -2.8373 19 8 12.3402 -9.0600 -2.8358 20 6 8.4929 -8.9764 -2.8332 21 6 7.4477 -8.0756 -2.8314 22 16 3.7075 -1.4555 -0.0011 23 1 0.3368 -2.6922 -0.0007 24 1 4.3786 -5.0476 0.5117 25 1 5.5348 -3.6944 0.5117 26 1 5.3693 -3.5530 -1.9584 27 1 4.2131 -4.9063 -1.9584 28 1 6.8587 -4.8238 -3.3438 29 1 5.7029 -6.1776 -3.3444 30 1 9.1999 -5.1887 -2.8400 31 1 11.0762 -6.7794 -2.8326 32 1 11.5395 -11.4778 -2.8382 33 1 13.0057 -9.7616 -2.8368 34 1 8.2926 -10.0376 -2.8337 35 1 6.4285 -8.4327 -2.8309 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018422148.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:06:47 Heat of formation + Delta-G solvation = 90.317908 kcal Electronic energy + Delta-G solvation = -21280.348522 eV Core-core repulsion = 17528.533223 eV Total energy + Delta-G solvation = -3751.815299 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 0.71 seconds Orbital eigenvalues (eV) -41.86595 -40.79192 -39.99152 -39.31761 -35.11214 -34.64523 -33.21786 -32.90518 -32.59360 -32.58651 -30.11735 -27.31858 -26.10493 -24.40671 -24.19625 -22.83453 -22.52252 -20.07426 -19.78587 -18.86041 -18.32055 -17.42255 -17.02471 -16.88027 -16.57130 -16.20263 -16.06916 -15.88321 -15.67698 -15.31118 -15.27266 -14.98498 -14.96052 -14.72948 -14.42624 -14.33698 -13.60962 -13.34168 -13.20802 -12.59707 -12.50549 -12.27738 -11.39655 -11.29544 -10.92136 -10.85882 -10.74791 -10.60152 -10.50844 -10.34240 -10.30800 -10.09059 -9.82295 -6.69033 -2.83192 -0.92276 -0.56624 -0.38437 0.36517 0.82419 1.08350 1.63885 1.90878 2.72085 2.74186 2.95200 3.11503 3.13751 3.22358 3.32148 3.46976 3.57710 3.62858 3.90097 4.05655 4.14598 4.18121 4.26546 4.39478 4.41903 4.46113 4.57652 4.61273 4.67564 4.72513 4.80017 4.92648 4.98888 5.10027 5.21328 6.26342 6.44296 6.60088 7.69495 8.00015 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.525 3.475 3 O -0.722 6.722 4 C -0.327 4.327 5 C 0.072 3.928 6 N -0.473 5.473 7 C 0.034 3.966 8 C -0.067 4.067 9 C 0.012 3.988 10 N -0.489 5.489 11 H 0.447 0.553 12 H 0.448 0.552 13 C 0.055 3.945 14 C -0.105 4.105 15 C -0.014 4.014 16 C -0.123 4.123 17 C 0.326 3.674 18 O -0.753 6.753 19 O -0.752 6.752 20 C -0.124 4.124 21 C -0.015 4.015 22 S 0.214 5.786 23 H 0.160 0.840 24 H 0.140 0.860 25 H 0.143 0.857 26 H 0.151 0.849 27 H 0.147 0.853 28 H 0.180 0.820 29 H 0.177 0.823 30 H 0.228 0.772 31 H 0.165 0.835 32 H 0.333 0.667 33 H 0.334 0.666 34 H 0.165 0.835 35 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.397 -21.467 -7.987 30.015 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 -0.639 6.639 2 C 0.363 3.637 3 O -0.640 6.640 4 C -0.451 4.451 5 C -0.083 4.083 6 N -0.188 5.188 7 C -0.242 4.242 8 C -0.108 4.108 9 C -0.113 4.113 10 N 0.016 4.984 11 H 0.283 0.717 12 H 0.284 0.716 13 C -0.066 4.066 14 C -0.105 4.105 15 C -0.031 4.031 16 C -0.141 4.141 17 C 0.320 3.680 18 O -0.584 6.584 19 O -0.584 6.584 20 C -0.141 4.141 21 C -0.032 4.032 22 S 0.471 5.529 23 H 0.177 0.823 24 H 0.158 0.842 25 H 0.161 0.839 26 H 0.169 0.831 27 H 0.165 0.835 28 H 0.198 0.802 29 H 0.195 0.805 30 H 0.245 0.755 31 H 0.183 0.817 32 H 0.168 0.832 33 H 0.168 0.832 34 H 0.182 0.818 35 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges 18.612 -19.840 -8.240 28.425 hybrid contribution 1.011 -1.973 0.478 2.269 sum 19.624 -21.814 -7.762 30.351 Atomic orbital electron populations 1.90781 1.19003 1.91107 1.62997 1.16396 0.85677 0.85761 0.75829 1.90769 1.74060 1.36008 1.63195 1.28035 1.00176 1.02090 1.14750 1.22261 1.00893 0.85697 0.99462 1.66037 1.00971 1.34709 1.17087 1.28024 0.96418 0.96903 1.02903 1.20914 0.92982 0.98588 0.98344 1.23604 0.91883 0.97592 0.98226 1.43862 1.18030 1.19599 1.16881 0.71704 0.71629 1.22697 0.98731 1.03345 0.81832 1.20380 0.94836 0.93983 1.01338 1.21975 0.86880 1.00865 0.93361 1.22178 1.05584 0.85572 1.00727 1.29199 0.59405 0.69610 1.09751 1.93344 1.27825 1.37289 1.99987 1.93344 1.34420 1.30601 1.99986 1.22167 0.84958 1.06205 1.00772 1.21958 0.98055 0.89712 0.93457 1.83310 1.01000 1.03692 1.64930 0.82263 0.84191 0.83936 0.83107 0.83516 0.80244 0.80513 0.75522 0.81748 0.83186 0.83170 0.81804 0.75699 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -38.50 17.77 17.16 0.30 -38.19 16 2 C 0.53 23.85 8.02 69.88 0.56 24.41 16 3 O -0.72 -36.95 17.87 17.17 0.31 -36.64 16 4 C -0.33 -8.18 6.51 24.03 0.16 -8.02 16 5 C 0.07 1.19 11.17 84.54 0.94 2.14 16 6 N -0.47 -0.42 10.50 -189.42 -1.99 -2.41 16 7 C 0.03 -0.39 6.63 88.46 0.59 0.20 16 8 C -0.07 2.47 6.02 29.85 0.18 2.65 16 9 C 0.01 -0.61 5.35 86.31 0.46 -0.15 16 10 N -0.49 31.26 1.74 -517.91 -0.90 30.36 16 11 H 0.45 -30.32 8.67 -89.69 -0.78 -31.09 16 12 H 0.45 -30.66 8.66 -89.70 -0.78 -31.44 16 13 C 0.06 -3.41 5.50 85.56 0.47 -2.94 16 14 C -0.10 5.34 5.36 -19.80 -0.11 5.23 16 15 C -0.01 0.60 9.68 22.24 0.22 0.82 16 16 C -0.12 3.29 9.75 22.48 0.22 3.51 16 17 C 0.33 -5.23 9.79 22.82 0.22 -5.00 16 18 O -0.75 -9.10 17.25 -127.47 -2.20 -11.30 16 19 O -0.75 -9.04 17.25 -127.47 -2.20 -11.24 16 20 C -0.12 3.28 9.75 22.49 0.22 3.50 16 21 C -0.01 0.64 9.68 22.24 0.22 0.86 16 22 S 0.21 0.75 23.00 -56.49 -1.30 -0.54 16 23 H 0.16 3.20 8.06 -2.91 -0.02 3.17 16 24 H 0.14 -5.61 8.14 -2.39 -0.02 -5.63 16 25 H 0.14 -6.07 8.14 -2.39 -0.02 -6.09 16 26 H 0.15 -7.73 8.14 -2.39 -0.02 -7.75 16 27 H 0.15 -7.26 8.14 -2.39 -0.02 -7.28 16 28 H 0.18 -11.56 8.08 -2.39 -0.02 -11.58 16 29 H 0.18 -11.29 8.08 -2.39 -0.02 -11.31 16 30 H 0.23 -12.06 8.06 -2.91 -0.02 -12.09 16 31 H 0.17 -3.45 7.77 -2.91 -0.02 -3.48 16 32 H 0.33 3.47 8.90 -74.06 -0.66 2.81 16 33 H 0.33 3.46 8.90 -74.06 -0.66 2.80 16 34 H 0.16 -3.41 7.77 -2.91 -0.02 -3.43 16 35 H 0.23 -11.86 8.06 -2.91 -0.02 -11.88 16 Total: 0.00 -170.28 332.17 -6.74 -177.01 By element: Atomic # 1 Polarization: -131.15 SS G_CDS: -3.11 Total: -134.25 kcal Atomic # 6 Polarization: 22.86 SS G_CDS: 4.35 Total: 27.20 kcal Atomic # 7 Polarization: 30.85 SS G_CDS: -2.89 Total: 27.96 kcal Atomic # 8 Polarization: -93.59 SS G_CDS: -3.78 Total: -97.37 kcal Atomic # 16 Polarization: 0.75 SS G_CDS: -1.30 Total: -0.54 kcal Total: -170.28 -6.74 -177.01 kcal The number of atoms in the molecule is 35 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. REAL300018422148.mol2 36 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 267.330 kcal (2) G-P(sol) polarization free energy of solvation -170.276 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 97.053 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.735 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -177.012 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.318 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.71 seconds