Wall clock time and date at job start Mon Jan 13 2020 18:59:59 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 * 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 1.21283 * 1 3 3 C 1.50697 * 120.00097 * 2 1 4 4 C 1.53003 * 109.47093 * 359.97438 * 3 2 1 5 5 O 1.42663 * 109.50243 * 294.89625 * 4 3 2 6 Xx 1.42102 * 108.78946 * 240.01098 * 5 4 3 7 6 O 1.42007 * 126.47201 * 179.97438 * 6 5 4 8 7 C 1.57016 * 107.04741 * 0.02562 * 6 5 4 9 8 C 1.39051 * 132.97812 * 179.97438 * 8 6 5 10 9 C 1.38109 * 119.71127 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05726 * 359.97438 * 10 9 8 12 11 C 1.38413 * 120.38035 * 0.02562 * 11 10 9 13 12 C 1.37926 * 120.07452 * 359.97438 * 12 11 10 14 13 N 1.34780 * 119.99861 * 180.02562 * 2 1 3 15 14 C 1.46377 * 119.64417 * 185.56096 * 14 2 1 16 15 C 1.53238 * 109.48638 * 245.05966 * 15 14 2 17 16 S 1.81735 * 108.80175 * 302.34732 * 16 15 14 18 17 C 1.81740 * 102.30717 * 54.53627 * 17 16 15 19 18 C 1.46376 * 119.64736 * 5.53306 * 14 2 1 20 19 C 1.50700 * 109.47049 * 354.94011 * 19 14 2 21 20 N 1.32099 * 126.53929 * 80.31482 * 20 19 14 22 21 N 1.28938 * 107.64546 * 179.87363 * 21 20 19 23 22 N 1.28784 * 108.88908 * 0.39896 * 22 21 20 24 23 N 1.28936 * 108.89887 * 359.75021 * 23 22 21 25 24 H 1.08996 * 109.47202 * 120.00138 * 3 2 1 26 25 H 1.09002 * 109.46887 * 240.00404 * 3 2 1 27 26 H 1.09003 * 109.49290 * 54.92507 * 4 3 2 28 27 H 0.96702 * 114.00093 * 0.04489 * 7 6 5 29 28 H 1.07999 * 120.14342 * 0.02562 * 9 8 6 30 29 H 1.08005 * 119.97317 * 179.97438 * 10 9 8 31 30 H 1.07997 * 119.80858 * 180.02562 * 11 10 9 32 31 H 1.07999 * 119.96276 * 180.02562 * 12 11 10 33 32 H 1.08997 * 109.46657 * 5.06940 * 15 14 2 34 33 H 1.09004 * 109.46601 * 125.05569 * 15 14 2 35 34 H 1.09006 * 109.58062 * 62.14214 * 16 15 14 36 35 H 1.08998 * 109.58145 * 182.41076 * 16 15 14 37 36 H 1.09001 * 109.58120 * 185.66789 * 18 17 16 38 37 H 1.09000 * 109.58239 * 65.25828 * 18 17 16 39 38 H 1.08998 * 109.46810 * 234.94131 * 19 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2328 2.4619 -1.2207 6 8 -0.0932 4.0781 -3.1485 7 6 1.4358 4.5355 -1.0070 8 6 2.0012 5.7973 -1.1538 9 6 2.8455 6.2870 -0.1767 10 6 3.1258 5.5241 0.9429 11 6 2.5647 4.2677 1.0922 12 6 1.7201 3.7682 0.1229 13 7 1.8867 -1.1672 -0.0005 14 6 3.3453 -1.1612 0.1228 15 6 3.9695 -1.7035 -1.1674 16 16 3.3273 -3.3763 -1.4707 17 6 1.5294 -3.1122 -1.4417 18 6 1.1521 -2.4273 -0.1237 19 6 -0.3289 -2.1490 -0.1085 20 7 -1.0612 -1.7316 -1.1256 21 7 -2.2765 -1.6159 -0.7107 22 7 -2.3244 -1.9397 0.5349 23 7 -1.1412 -2.2703 0.9262 24 1 2.5930 1.3628 0.8899 25 1 2.5929 1.3628 -0.8900 26 1 0.2866 2.3610 0.8401 27 1 -0.6755 3.4152 -3.5443 28 1 1.7811 6.3919 -2.0281 29 1 3.2873 7.2664 -0.2866 30 1 3.7863 5.9112 1.7047 31 1 2.7878 3.6780 1.9691 32 1 3.6912 -0.1418 0.2933 33 1 3.6415 -1.7905 0.9621 34 1 3.7057 -1.0539 -2.0020 35 1 5.0537 -1.7399 -1.0613 36 1 1.0180 -4.0720 -1.5141 37 1 1.2398 -2.4775 -2.2792 38 1 1.4078 -3.0800 0.7110 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019783851.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:59:59 Heat of formation + Delta-G solvation = 209.771359 kcal Electronic energy + Delta-G solvation = -29001.043161 eV Core-core repulsion = 24822.940432 eV Total energy + Delta-G solvation = -4178.102729 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.103 amu Computer time = 2.39 seconds Orbital eigenvalues (eV) -40.82261 -40.17065 -39.32309 -36.38522 -35.38230 -32.66316 -31.89489 -31.74493 -30.86521 -30.30566 -30.06321 -29.11094 -28.16535 -24.81691 -23.61717 -23.06514 -22.55502 -21.21034 -20.20790 -19.86361 -18.33987 -17.39097 -16.63928 -16.21563 -16.06617 -15.69560 -15.28983 -14.94193 -14.70490 -14.41185 -14.27170 -14.07404 -13.95342 -13.61536 -13.39283 -13.31711 -13.21433 -12.90235 -12.74990 -12.59509 -12.30994 -11.77171 -11.61663 -11.41449 -11.40074 -10.84987 -10.30741 -10.04181 -9.83121 -9.82546 -9.68076 -9.45268 -9.25454 -8.65266 -8.44845 -8.40446 -7.91079 -7.78923 -7.48719 -6.81064 -5.44312 -1.89339 0.37200 0.42165 1.89934 2.65691 2.81183 3.20371 3.27815 3.81263 3.95214 4.20507 4.39800 4.42097 4.64562 4.77654 4.80960 4.88247 4.97997 5.05297 5.06790 5.13082 5.14231 5.17121 5.34512 5.40751 5.45999 5.51539 5.55188 5.57595 5.64402 5.76962 5.80260 5.85261 5.89652 6.00056 6.38656 6.44077 6.94852 7.54518 7.80646 7.85853 8.50435 8.51886 8.87333 9.09444 11.82031 Molecular weight = 333.10amu Principal moments of inertia in cm(-1) A = 0.012377 B = 0.004528 C = 0.003839 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2261.748070 B = 6181.918882 C = 7291.344708 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.453 6.453 2 C 0.502 3.498 3 C -0.154 4.154 4 C 0.124 3.876 5 O -0.335 6.335 6 O -0.592 6.592 7 C 0.224 3.776 8 C -0.124 4.124 9 C -0.086 4.086 10 C -0.109 4.109 11 C -0.096 4.096 12 C -0.073 4.073 13 N -0.621 5.621 14 C 0.112 3.888 15 C -0.102 4.102 16 S -0.273 6.273 17 C -0.072 4.072 18 C 0.267 3.733 19 C 0.082 3.918 20 N -0.364 5.364 21 N -0.192 5.192 22 N -0.203 5.203 23 N -0.391 5.391 24 H 0.092 0.908 25 H 0.094 0.906 26 H 0.103 0.897 27 H 0.352 0.648 28 H 0.161 0.839 29 H 0.157 0.843 30 H 0.148 0.852 31 H 0.157 0.843 32 H 0.090 0.910 33 H 0.082 0.918 34 H 0.085 0.915 35 H 0.111 0.889 36 H 0.111 0.889 37 H 0.097 0.903 38 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.528 14.821 3.311 26.345 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 -0.320 6.320 2 C 0.287 3.713 3 C -0.195 4.195 4 C 0.061 3.939 5 O -0.273 6.273 6 O -0.424 6.424 7 C 0.207 3.793 8 C -0.142 4.142 9 C -0.104 4.104 10 C -0.126 4.126 11 C -0.114 4.114 12 C -0.074 4.074 13 N -0.359 5.359 14 C -0.014 4.014 15 C -0.251 4.251 16 S -0.046 6.046 17 C -0.222 4.222 18 C 0.159 3.841 19 C -0.200 4.200 20 N -0.231 5.231 21 N -0.184 5.184 22 N -0.194 5.194 23 N -0.257 5.257 24 H 0.110 0.890 25 H 0.112 0.888 26 H 0.120 0.880 27 H 0.189 0.811 28 H 0.178 0.822 29 H 0.174 0.826 30 H 0.166 0.834 31 H 0.175 0.825 32 H 0.108 0.892 33 H 0.100 0.900 34 H 0.104 0.896 35 H 0.130 0.870 36 H 0.129 0.871 37 H 0.115 0.885 38 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 20.581 14.486 3.230 25.374 hybrid contribution -0.227 0.412 -0.489 0.678 sum 20.354 14.899 2.741 25.373 Atomic orbital electron populations 1.91007 1.12808 1.84935 1.43211 1.20333 0.88616 0.84545 0.77842 1.22352 0.99407 0.93903 1.03817 1.20165 0.92523 0.87193 0.94059 1.95060 1.60635 1.42316 1.29330 1.93443 1.70612 1.37750 1.40571 1.31336 0.82561 0.90524 0.74906 1.21620 0.96887 0.93585 1.02064 1.21188 0.96827 1.00699 0.91684 1.21424 0.99480 0.93505 0.98233 1.21121 0.95376 0.96466 0.98397 1.22977 0.97890 0.95510 0.90973 1.47968 1.05810 1.06435 1.75692 1.21700 0.80601 1.02465 0.96586 1.23823 1.03275 0.96582 1.01436 1.86602 1.07946 1.14695 1.95330 1.23848 0.90998 1.05360 1.01973 1.18756 0.86443 0.83597 0.95310 1.24135 0.95205 1.09496 0.91183 1.74460 0.99213 1.19526 1.29925 1.77803 1.13171 1.20856 1.06543 1.77799 1.15270 1.18936 1.07435 1.74475 0.98356 1.24329 1.28539 0.88969 0.88771 0.88018 0.81142 0.82162 0.82600 0.83415 0.82533 0.89210 0.89997 0.89611 0.87048 0.87056 0.88453 0.89462 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 O -0.45 -12.63 10.73 -8.76 -0.09 -12.72 16 2 C 0.50 10.57 7.46 -10.99 -0.08 10.49 16 3 C -0.15 -2.29 3.74 -27.88 -0.10 -2.40 16 4 C 0.12 2.08 3.12 -27.97 -0.09 1.99 16 5 O -0.34 -7.52 13.93 -63.49 -0.88 -8.41 16 6 O -0.59 -12.10 18.54 -56.57 -1.05 -13.15 16 7 C 0.22 2.85 10.28 -38.81 -0.40 2.45 16 8 C -0.12 -1.01 10.09 -39.33 -0.40 -1.40 16 9 C -0.09 -0.40 10.04 -39.59 -0.40 -0.80 16 10 C -0.11 -0.48 10.04 -39.48 -0.40 -0.87 16 11 C -0.10 -0.64 10.04 -39.63 -0.40 -1.04 16 12 C -0.07 -0.83 5.56 -104.36 -0.58 -1.41 16 13 N -0.62 -11.59 2.79 -167.33 -0.47 -12.05 16 14 C 0.11 1.39 6.12 -3.99 -0.02 1.36 16 15 C -0.10 -1.21 6.66 37.28 0.25 -0.96 16 16 S -0.27 -4.18 22.29 -107.50 -2.40 -6.57 16 17 C -0.07 -1.41 5.80 37.28 0.22 -1.19 16 18 C 0.27 5.86 3.26 -69.03 -0.22 5.64 16 19 C 0.08 2.38 4.40 -156.72 -0.69 1.69 16 20 N -0.36 -11.66 10.55 32.44 0.34 -11.32 16 21 N -0.19 -6.61 13.37 60.35 0.81 -5.80 16 22 N -0.20 -6.95 13.47 60.35 0.81 -6.14 16 23 N -0.39 -12.51 12.24 32.44 0.40 -12.12 16 24 H 0.09 0.96 7.43 -51.93 -0.39 0.57 16 25 H 0.09 1.29 8.08 -51.93 -0.42 0.87 16 26 H 0.10 1.88 7.95 -51.93 -0.41 1.46 16 27 H 0.35 6.71 9.30 45.56 0.42 7.14 16 28 H 0.16 1.11 8.06 -52.49 -0.42 0.69 16 29 H 0.16 0.21 8.06 -52.48 -0.42 -0.21 16 30 H 0.15 0.19 8.06 -52.49 -0.42 -0.24 16 31 H 0.16 0.69 8.06 -52.49 -0.42 0.26 16 32 H 0.09 0.83 5.76 -51.93 -0.30 0.53 16 33 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 34 H 0.09 1.08 8.14 -51.92 -0.42 0.66 16 35 H 0.11 0.97 8.14 -51.93 -0.42 0.55 16 36 H 0.11 2.19 8.14 -51.93 -0.42 1.76 16 37 H 0.10 2.11 8.02 -51.93 -0.42 1.70 16 38 H 0.09 1.86 8.14 -51.93 -0.42 1.43 16 LS Contribution 334.00 15.07 5.03 5.03 Total: -1.00 -45.88 334.00 -6.13 -52.01 By element: Atomic # 1 Polarization: 23.00 SS G_CDS: -5.32 Total: 17.69 kcal Atomic # 6 Polarization: 16.86 SS G_CDS: -3.32 Total: 13.55 kcal Atomic # 7 Polarization: -49.32 SS G_CDS: 1.89 Total: -47.42 kcal Atomic # 8 Polarization: -32.25 SS G_CDS: -2.03 Total: -34.28 kcal Atomic # 16 Polarization: -4.18 SS G_CDS: -2.40 Total: -6.57 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -45.88 -6.13 -52.01 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. REAL300019783851.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 261.777 kcal (2) G-P(sol) polarization free energy of solvation -45.875 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.902 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.130 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.006 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.771 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.39 seconds