Wall clock time and date at job start Wed Jan 15 2020 12:50:50 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 C 2 2 C 1.52996 * 1 3 3 C 1.52996 * 109.47139 * 2 1 4 4 N 1.46498 * 109.47315 * 175.00258 * 3 2 1 5 5 C 1.34774 * 120.00125 * 179.97438 * 4 3 2 6 6 O 1.21545 * 120.00212 * 0.02562 * 5 4 3 7 7 C 1.47861 * 119.99655 * 179.97438 * 5 4 3 8 8 C 1.39717 * 120.13050 * 0.02562 * 7 5 4 9 9 C 1.38065 * 120.23159 * 180.02562 * 8 7 5 10 10 C 1.38142 * 120.26924 * 0.02562 * 9 8 7 11 11 C 1.39600 * 119.89460 * 359.97438 * 10 9 8 12 12 C 1.38844 * 120.25682 * 0.02562 * 11 10 9 13 Xx 1.57052 * 106.89799 * 180.02562 * 11 10 9 14 13 O 1.41999 * 126.47630 * 179.97438 * 13 11 10 15 14 O 1.42092 * 107.04783 * 0.22544 * 13 11 10 16 15 C 1.42642 * 108.82065 * 359.63274 * 15 13 11 17 16 N 1.46501 * 109.47123 * 119.99721 * 2 1 3 18 17 C 1.34779 * 119.99772 * 84.99718 * 17 2 1 19 18 O 1.21600 * 120.00109 * 0.02562 * 18 17 2 20 19 C 1.47511 * 120.00060 * 179.97438 * 18 17 2 21 20 N 1.31169 * 122.57882 * 359.71559 * 20 18 17 22 21 S 1.56195 * 108.93716 * 179.88649 * 21 20 18 23 22 N 1.69338 * 97.39890 * 0.32706 * 22 21 20 24 23 C 1.30925 * 106.29669 * 359.80901 * 23 22 21 25 24 O 1.35788 * 123.73778 * 179.97438 * 24 23 22 26 25 H 1.08997 * 109.47436 * 299.99899 * 1 2 3 27 26 H 1.09005 * 109.47216 * 60.00072 * 1 2 3 28 27 H 1.09003 * 109.47433 * 180.02562 * 1 2 3 29 28 H 1.08998 * 109.46973 * 239.99837 * 2 1 3 30 29 H 1.08999 * 109.47189 * 54.99943 * 3 2 1 31 30 H 1.09006 * 109.47218 * 294.99978 * 3 2 1 32 31 H 0.97003 * 119.99545 * 359.97438 * 4 3 2 33 32 H 1.07998 * 119.88133 * 359.97438 * 8 7 5 34 33 H 1.07994 * 119.86478 * 179.97438 * 9 8 7 35 34 H 1.07999 * 120.19491 * 179.97438 * 12 11 10 36 35 H 0.96700 * 114.00257 * 180.02562 * 14 13 11 37 36 H 1.09004 * 109.68383 * 240.27537 * 16 15 13 38 37 H 1.08991 * 109.27559 * 120.23481 * 16 15 13 39 38 H 0.96996 * 120.00561 * 265.00404 * 17 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 6 2.0400 1.4425 0.0000 4 7 3.5000 1.4443 0.1203 5 6 4.1730 2.6117 0.1412 6 8 3.5686 3.6632 0.0608 7 6 5.6466 2.6134 0.2633 8 6 6.3440 1.4064 0.3565 9 6 7.7199 1.4056 0.4710 10 6 8.4173 2.5977 0.4948 11 6 7.7288 3.8086 0.4022 12 6 6.3452 3.8196 0.2868 13 8 8.5572 6.3480 0.3967 14 8 10.0739 4.3227 0.5770 15 6 9.8862 2.9090 0.6080 16 7 2.0183 -0.6906 1.1962 17 6 2.1470 -2.0322 1.1945 18 8 1.8581 -2.6694 0.1999 19 6 2.6392 -2.7275 2.3987 20 7 2.9711 -2.0903 3.4961 21 16 3.4428 -3.1294 4.5626 22 7 3.2424 -4.5194 3.6165 23 6 2.7929 -4.1123 2.4561 24 8 2.5086 -4.9461 1.4228 25 1 -0.3634 0.5138 0.8900 26 1 -0.3634 0.5138 -0.8900 27 1 -0.3634 -1.0277 0.0005 28 1 1.8933 -0.5139 -0.8900 29 1 1.6053 1.9815 0.8418 30 1 1.7516 1.9298 -0.9314 31 1 3.9823 0.6051 0.1849 32 1 5.8048 0.4708 0.3397 33 1 8.2529 0.4691 0.5431 34 1 5.8136 4.7570 0.2156 35 1 9.3553 6.8916 0.4469 36 1 10.2720 2.5079 1.5453 37 1 10.4195 2.4569 -0.2281 38 1 2.2490 -0.1823 1.9895 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031985192.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 12:50:50 Heat of formation + Delta-G solvation = 63.861550 kcal Electronic energy + Delta-G solvation = -29404.378899 eV Core-core repulsion = 24803.548192 eV Total energy + Delta-G solvation = -4600.830708 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 = 11.56 seconds Orbital eigenvalues (eV) -40.98154 -39.93309 -39.18586 -38.06635 -36.32074 -35.21150 -34.07351 -32.99859 -32.10155 -31.92306 -31.39216 -30.79267 -30.15709 -27.36302 -25.89911 -25.56318 -23.10038 -22.80669 -22.05012 -20.62398 -20.45515 -19.33404 -18.42629 -17.97084 -17.08924 -16.70873 -16.34207 -16.09136 -15.63802 -15.47105 -15.06426 -15.04317 -14.92943 -14.63032 -14.40637 -14.07299 -13.68463 -13.64504 -13.49566 -13.34688 -13.15486 -13.02869 -12.75858 -12.45703 -12.12756 -12.08511 -11.72408 -11.20541 -10.73468 -10.71839 -10.57676 -10.51706 -10.13565 -10.00944 -9.68589 -9.55949 -9.32699 -9.25115 -9.00327 -8.95718 -8.79688 -7.90502 -6.51121 -5.91220 -2.14348 -0.14659 0.26525 1.21717 2.09745 2.34274 2.53658 2.95120 2.96967 3.24399 3.36052 3.67607 3.76654 4.02588 4.12785 4.15026 4.24994 4.34755 4.59072 4.86974 4.97941 5.08701 5.19984 5.24783 5.25511 5.28834 5.33144 5.38158 5.41875 5.47206 5.59846 5.62542 5.69973 5.87466 5.90173 6.14973 6.33579 6.34439 6.59110 6.94854 7.32200 7.64516 7.65738 8.10867 8.61100 8.95932 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010949 B = 0.002902 C = 0.002471 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2556.698017 B = 9647.184512 C =11330.835869 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.131 3.869 3 C 0.113 3.887 4 N -0.716 5.716 5 C 0.566 3.434 6 O -0.524 6.524 7 C -0.101 4.101 8 C -0.068 4.068 9 C -0.102 4.102 10 C -0.054 4.054 11 C 0.246 3.754 12 C -0.069 4.069 13 O -0.593 6.593 14 O -0.467 6.467 15 C 0.090 3.910 16 N -0.729 5.729 17 C 0.604 3.396 18 O -0.497 6.497 19 C -0.041 4.041 20 N -0.503 5.503 21 S 0.441 5.559 22 N -0.586 5.586 23 C 0.378 3.622 24 O -0.621 6.621 25 H 0.060 0.940 26 H 0.068 0.932 27 H 0.071 0.929 28 H 0.098 0.902 29 H 0.081 0.919 30 H 0.089 0.911 31 H 0.406 0.594 32 H 0.154 0.846 33 H 0.169 0.831 34 H 0.176 0.824 35 H 0.346 0.654 36 H 0.071 0.929 37 H 0.071 0.929 38 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.742 10.705 -1.460 11.146 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 -0.220 4.220 2 C 0.026 3.974 3 C -0.010 4.010 4 N -0.369 5.369 5 C 0.352 3.648 6 O -0.401 6.401 7 C -0.104 4.104 8 C -0.087 4.087 9 C -0.120 4.120 10 C -0.055 4.055 11 C 0.229 3.771 12 C -0.088 4.088 13 O -0.423 6.423 14 O -0.405 6.405 15 C 0.008 3.992 16 N -0.386 5.386 17 C 0.386 3.614 18 O -0.368 6.368 19 C -0.231 4.231 20 N -0.350 5.350 21 S 0.478 5.522 22 N -0.464 5.464 23 C 0.161 3.839 24 O -0.528 6.528 25 H 0.079 0.921 26 H 0.087 0.913 27 H 0.090 0.910 28 H 0.116 0.884 29 H 0.099 0.901 30 H 0.107 0.893 31 H 0.243 0.757 32 H 0.171 0.829 33 H 0.186 0.814 34 H 0.193 0.807 35 H 0.181 0.819 36 H 0.089 0.911 37 H 0.088 0.912 38 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 2.147 10.720 -0.975 10.977 hybrid contribution 0.533 0.630 -0.906 1.225 sum 2.680 11.351 -1.880 11.813 Atomic orbital electron populations 1.22122 0.93903 1.03699 1.02315 1.21169 0.95309 0.90708 0.90198 1.21830 0.78674 0.96628 1.03881 1.45841 1.08363 1.08449 1.74272 1.17734 0.85748 0.84209 0.77150 1.90842 1.69168 1.30956 1.49150 1.19703 0.93758 0.90377 1.06580 1.21680 0.94199 0.98166 0.94614 1.21052 0.93680 0.96912 1.00387 1.23697 0.97282 0.88093 0.96446 1.30546 0.82684 0.58558 1.05263 1.21495 0.90078 1.00619 0.96572 1.93523 1.25677 1.23769 1.99352 1.94982 1.36391 1.12415 1.96725 1.20629 0.87160 0.90587 1.00844 1.46010 1.69167 1.06928 1.16457 1.17024 0.77500 0.81000 0.85905 1.90845 1.47732 1.65473 1.32713 1.22977 1.11229 0.95095 0.93768 1.72149 1.16371 1.39172 1.07287 1.81640 1.54995 0.90613 1.24978 1.77551 1.40558 1.18209 1.10076 1.20885 0.85262 0.88484 0.89307 1.93962 1.64133 1.59238 1.35512 0.92058 0.91327 0.90972 0.88432 0.90122 0.89270 0.75726 0.82885 0.81378 0.80695 0.81853 0.91146 0.91176 0.75943 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -1.64 9.48 37.16 0.35 -1.28 16 2 C 0.13 1.40 2.73 -67.93 -0.19 1.22 16 3 C 0.11 0.98 5.23 -4.04 -0.02 0.96 16 4 N -0.72 -6.28 5.34 -61.25 -0.33 -6.61 16 5 C 0.57 5.83 7.77 -12.32 -0.10 5.73 16 6 O -0.52 -7.05 16.35 5.33 0.09 -6.96 16 7 C -0.10 -0.90 5.87 -104.97 -0.62 -1.52 16 8 C -0.07 -0.47 9.54 -39.09 -0.37 -0.84 16 9 C -0.10 -0.67 10.02 -39.68 -0.40 -1.07 16 10 C -0.05 -0.51 6.31 -104.21 -0.66 -1.17 16 11 C 0.25 2.90 10.26 -38.85 -0.40 2.50 16 12 C -0.07 -0.71 9.64 -38.92 -0.38 -1.09 16 13 O -0.59 -10.44 18.54 -56.57 -1.05 -11.48 16 14 O -0.47 -7.78 15.05 -56.57 -0.85 -8.63 16 15 C 0.09 0.99 7.74 35.94 0.28 1.27 16 16 N -0.73 -9.86 4.51 -54.86 -0.25 -10.11 16 17 C 0.60 11.88 7.77 -12.48 -0.10 11.78 16 18 O -0.50 -11.64 15.38 -13.01 -0.20 -11.84 16 19 C -0.04 -0.90 6.69 -83.92 -0.56 -1.46 16 20 N -0.50 -9.49 10.83 24.02 0.26 -9.23 16 21 S 0.44 8.19 24.20 -107.50 -2.60 5.59 16 22 N -0.59 -14.65 12.18 28.49 0.35 -14.31 16 23 C 0.38 10.27 8.19 -17.49 -0.14 10.12 16 24 O -0.62 -20.04 17.64 -37.37 -0.66 -20.70 16 25 H 0.06 0.57 8.14 -51.93 -0.42 0.14 16 26 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 28 H 0.10 1.14 7.58 -51.93 -0.39 0.75 16 29 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 30 H 0.09 0.71 8.14 -51.93 -0.42 0.29 16 31 H 0.41 3.23 6.17 -40.82 -0.25 2.98 16 32 H 0.15 0.78 6.39 -52.49 -0.34 0.45 16 33 H 0.17 0.64 8.06 -52.49 -0.42 0.21 16 34 H 0.18 1.87 7.65 -52.49 -0.40 1.47 16 35 H 0.35 4.98 9.30 45.56 0.42 5.41 16 36 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 37 H 0.07 0.66 8.14 -51.93 -0.42 0.23 16 38 H 0.41 4.99 8.09 -40.82 -0.33 4.66 16 LS Contribution 357.51 15.07 5.39 5.39 Total: -1.00 -38.18 357.51 -7.82 -45.99 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -4.67 Total: 17.74 kcal Atomic # 6 Polarization: 28.46 SS G_CDS: -3.29 Total: 25.17 kcal Atomic # 7 Polarization: -40.29 SS G_CDS: 0.03 Total: -40.26 kcal Atomic # 8 Polarization: -56.95 SS G_CDS: -2.67 Total: -59.62 kcal Atomic # 16 Polarization: 8.19 SS G_CDS: -2.60 Total: 5.59 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -38.18 -7.82 -45.99 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. REAL300031985192.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 109.856 kcal (2) G-P(sol) polarization free energy of solvation -38.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 71.680 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.818 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.995 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.862 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.56 seconds