Wall clock time and date at job start Fri Jan 17 2020 00:06:48 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 00:06:48 Heat of formation + Delta-G solvation = 153.678063 kcal Electronic energy + Delta-G solvation = -21277.601019 eV Core-core repulsion = 17528.533223 eV Total energy + Delta-G solvation = -3749.067797 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 = 2.03 seconds Orbital eigenvalues (eV) -43.39616 -41.35764 -40.27322 -38.00080 -35.62815 -33.89247 -33.65358 -33.48630 -33.34781 -33.01946 -30.05106 -28.46196 -27.00258 -25.46743 -24.79056 -23.79242 -22.12675 -21.76089 -20.06263 -19.49624 -18.80525 -18.30191 -17.95498 -17.93653 -17.39729 -16.33379 -16.23322 -16.20162 -16.09564 -15.67599 -15.54575 -15.48575 -15.18796 -15.08014 -14.71403 -14.53272 -14.49524 -13.96745 -13.78473 -13.66763 -13.50456 -12.00153 -11.93832 -11.79730 -11.70435 -11.68753 -10.64111 -10.46856 -9.98550 -9.44309 -8.92741 -8.76938 -8.72443 -6.78451 -3.68979 -1.91388 -1.44099 -0.66940 -0.20049 0.61692 0.81877 1.04718 1.19426 1.28142 1.43144 1.77816 1.98286 2.04101 2.08471 2.26841 2.29789 2.46254 2.49186 2.60276 2.69486 2.75145 3.04183 3.13842 3.29454 3.32095 3.39489 3.54547 3.69809 3.89048 3.93265 4.34796 4.68597 4.92751 5.18052 5.70071 5.96267 6.15255 6.91557 9.16176 9.52761 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.541 3.459 3 O -0.668 6.668 4 C -0.205 4.205 5 C 0.036 3.964 6 N -0.452 5.452 7 C -0.064 4.064 8 C -0.049 4.049 9 C -0.007 4.007 10 N -0.509 5.509 11 H 0.430 0.570 12 H 0.429 0.571 13 C 0.047 3.953 14 C -0.160 4.160 15 C -0.051 4.051 16 C -0.107 4.107 17 C 0.324 3.676 18 O -0.637 6.637 19 O -0.637 6.637 20 C -0.107 4.107 21 C -0.051 4.051 22 S 0.182 5.818 23 H 0.186 0.814 24 H 0.108 0.892 25 H 0.102 0.898 26 H 0.138 0.862 27 H 0.141 0.859 28 H 0.149 0.851 29 H 0.149 0.851 30 H 0.171 0.829 31 H 0.180 0.820 32 H 0.346 0.654 33 H 0.346 0.654 34 H 0.180 0.820 35 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.775 -22.120 -7.529 31.267 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 -0.569 6.569 2 C 0.372 3.628 3 O -0.583 6.583 4 C -0.330 4.330 5 C -0.118 4.118 6 N -0.168 5.168 7 C -0.337 4.337 8 C -0.090 4.090 9 C -0.131 4.131 10 N 0.001 4.999 11 H 0.262 0.738 12 H 0.261 0.739 13 C -0.075 4.075 14 C -0.160 4.160 15 C -0.069 4.069 16 C -0.124 4.124 17 C 0.310 3.690 18 O -0.466 6.466 19 O -0.466 6.466 20 C -0.124 4.124 21 C -0.069 4.069 22 S 0.435 5.565 23 H 0.203 0.797 24 H 0.127 0.873 25 H 0.120 0.880 26 H 0.156 0.844 27 H 0.159 0.841 28 H 0.167 0.833 29 H 0.167 0.833 30 H 0.189 0.811 31 H 0.197 0.803 32 H 0.183 0.817 33 H 0.183 0.817 34 H 0.197 0.803 35 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges 20.050 -20.574 -7.804 29.769 hybrid contribution 1.036 -2.114 0.302 2.374 sum 21.085 -22.688 -7.501 31.869 Atomic orbital electron populations 1.90896 1.15795 1.89077 1.61120 1.15794 0.85987 0.83089 0.77891 1.90877 1.73599 1.32323 1.61496 1.30037 0.94256 1.05524 1.03145 1.22435 1.00542 0.85520 1.03278 1.65827 1.00011 1.37729 1.13221 1.26035 0.95218 0.97672 1.14782 1.20259 0.96270 1.00129 0.92328 1.24185 0.89699 0.95479 1.03690 1.44373 1.18939 1.19672 1.16873 0.73771 0.73868 1.22530 1.00317 1.03504 0.81108 1.19904 0.94113 0.94153 1.07878 1.21217 0.88611 1.00220 0.96867 1.21711 1.03894 0.87779 0.99033 1.29083 0.66980 0.73953 0.98970 1.93425 1.26080 1.27145 1.99982 1.93425 1.26371 1.26794 1.99982 1.21708 0.86478 1.05189 0.99043 1.21213 0.98759 0.90077 0.96891 1.83858 1.08323 0.99557 1.64731 0.79707 0.87348 0.87996 0.84374 0.84057 0.83262 0.83308 0.81149 0.80303 0.81713 0.81701 0.80321 0.81191 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.65 -15.59 17.77 -20.70 -0.37 -15.96 16 2 C 0.54 11.03 8.02 33.91 0.27 11.30 16 3 O -0.67 -15.56 17.87 -20.69 -0.37 -15.93 16 4 C -0.21 -2.42 6.51 -36.87 -0.24 -2.66 16 5 C 0.04 0.29 11.17 -18.45 -0.21 0.09 16 6 N -0.45 -1.16 10.50 -11.22 -0.12 -1.28 16 7 C -0.06 0.15 6.63 -13.28 -0.09 0.07 16 8 C -0.05 0.64 6.02 -27.88 -0.17 0.47 16 9 C -0.01 0.15 5.35 -3.82 -0.02 0.13 16 10 N -0.51 13.04 1.74 -115.05 -0.20 12.84 16 11 H 0.43 -11.78 8.67 -39.29 -0.34 -12.12 16 12 H 0.43 -11.87 8.66 -39.29 -0.34 -12.21 16 13 C 0.05 -1.14 5.50 -4.97 -0.03 -1.17 16 14 C -0.16 3.23 5.36 -104.52 -0.56 2.67 16 15 C -0.05 0.91 9.68 -39.63 -0.38 0.52 16 16 C -0.11 1.31 9.75 -39.25 -0.38 0.92 16 17 C 0.32 -2.79 9.79 -38.73 -0.38 -3.17 16 18 O -0.64 -0.60 17.25 -57.73 -1.00 -1.59 16 19 O -0.64 -0.59 17.25 -57.73 -1.00 -1.58 16 20 C -0.11 1.30 9.75 -39.25 -0.38 0.92 16 21 C -0.05 0.91 9.68 -39.63 -0.38 0.52 16 22 S 0.18 0.61 23.00 -107.50 -2.47 -1.86 16 23 H 0.19 1.63 8.06 -52.49 -0.42 1.21 16 24 H 0.11 -1.54 8.14 -51.93 -0.42 -1.96 16 25 H 0.10 -1.56 8.14 -51.93 -0.42 -1.99 16 26 H 0.14 -2.70 8.14 -51.93 -0.42 -3.12 16 27 H 0.14 -2.66 8.14 -51.93 -0.42 -3.08 16 28 H 0.15 -3.73 8.08 -51.93 -0.42 -4.15 16 29 H 0.15 -3.70 8.08 -51.93 -0.42 -4.12 16 30 H 0.17 -3.55 8.06 -52.48 -0.42 -3.98 16 31 H 0.18 -1.94 7.77 -52.49 -0.41 -2.35 16 32 H 0.35 -0.38 8.90 45.56 0.41 0.03 16 33 H 0.35 -0.38 8.90 45.56 0.41 0.03 16 34 H 0.18 -1.93 7.77 -52.49 -0.41 -2.34 16 35 H 0.17 -3.52 8.06 -52.49 -0.42 -3.95 16 LS Contribution 332.17 15.07 5.01 5.01 Total: 0.00 -55.88 332.17 -7.95 -63.83 By element: Atomic # 1 Polarization: -49.61 SS G_CDS: -4.48 Total: -54.10 kcal Atomic # 6 Polarization: 13.57 SS G_CDS: -2.95 Total: 10.62 kcal Atomic # 7 Polarization: 11.88 SS G_CDS: -0.32 Total: 11.56 kcal Atomic # 8 Polarization: -32.33 SS G_CDS: -2.73 Total: -35.06 kcal Atomic # 16 Polarization: 0.61 SS G_CDS: -2.47 Total: -1.86 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -55.88 -7.95 -63.83 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 217.510 kcal (2) G-P(sol) polarization free energy of solvation -55.883 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.627 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.949 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.832 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.678 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.03 seconds