Wall clock time and date at job start Wed Jan 15 2020 11:18:45 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 1.53001 * 1 3 3 C 1.54322 * 109.88407 * 2 1 4 4 N 1.46506 * 110.71471 * 260.12859 * 3 2 1 5 5 C 1.34782 * 119.99542 * 154.99661 * 4 3 2 6 6 O 1.21589 * 120.00060 * 0.02562 * 5 4 3 7 7 C 1.47507 * 119.99402 * 179.97438 * 5 4 3 8 8 N 1.31173 * 122.58508 * 0.23889 * 7 5 4 9 9 S 1.56198 * 108.93653 * 180.26037 * 8 7 5 10 10 N 1.69339 * 97.39923 * 359.72501 * 9 8 7 11 11 C 1.30929 * 106.29869 * 359.97438 * 10 9 8 12 12 O 1.35785 * 123.73571 * 179.97438 * 11 10 9 13 13 C 1.55151 * 102.94609 * 141.76553 * 3 2 1 14 14 C 1.54915 * 101.58146 * 324.49571 * 13 3 2 15 15 N 1.47024 * 110.01009 * 117.88256 * 2 1 3 16 16 C 1.34776 * 125.65086 * 61.53281 * 15 2 1 17 17 O 1.21551 * 120.00518 * 181.40425 * 16 15 2 18 18 C 1.47860 * 119.99714 * 1.40866 * 16 15 2 19 19 C 1.39713 * 120.12739 * 5.78092 * 18 16 15 20 20 C 1.38062 * 120.23019 * 179.73871 * 19 18 16 21 21 C 1.38144 * 120.27381 * 0.52240 * 20 19 18 22 22 C 1.39605 * 119.88627 * 359.75504 * 21 20 19 23 23 C 1.38842 * 120.26103 * 359.97438 * 22 21 20 24 Xx 1.57057 * 106.89675 * 179.97438 * 22 21 20 25 24 O 1.41998 * 126.47622 * 179.97438 * 24 22 21 26 25 O 1.42088 * 107.04710 * 0.02562 * 24 22 21 27 26 C 1.42643 * 108.82148 * 359.97438 * 26 24 22 28 27 H 1.08998 * 109.46813 * 75.32569 * 1 2 3 29 28 H 1.09001 * 109.47017 * 195.32345 * 1 2 3 30 29 H 1.08996 * 109.47366 * 315.32341 * 1 2 3 31 30 H 1.09001 * 109.87369 * 238.97904 * 2 1 3 32 31 H 1.08998 * 110.71843 * 23.21465 * 3 2 1 33 32 H 0.96998 * 120.00412 * 334.99617 * 4 3 2 34 33 H 1.09001 * 111.00508 * 82.56806 * 13 3 2 35 34 H 1.09000 * 111.00468 * 206.42474 * 13 3 2 36 35 H 1.09003 * 110.36386 * 278.17296 * 14 13 3 37 36 H 1.08994 * 110.36673 * 155.85116 * 14 13 3 38 37 H 1.08003 * 119.88489 * 0.02562 * 19 18 16 39 38 H 1.08004 * 119.86822 * 180.28271 * 20 19 18 40 39 H 1.07997 * 120.20106 * 180.02562 * 23 22 21 41 40 H 0.96699 * 114.00153 * 180.02562 * 25 24 22 42 41 H 1.08998 * 109.49899 * 240.01330 * 27 26 24 43 42 H 1.08995 * 109.46279 * 119.97279 * 27 26 24 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 2.0549 1.4512 0.0000 4 7 2.4521 1.8586 -1.3501 5 6 2.4539 3.1637 -1.6869 6 8 2.1263 4.0028 -0.8702 7 6 2.8543 3.5739 -3.0460 8 7 3.2132 2.7118 -3.9672 9 16 3.5759 3.4874 -5.2736 10 7 3.2669 5.0480 -4.6936 11 6 2.8753 4.9078 -3.4521 12 8 2.5343 5.9467 -2.6470 13 6 3.2900 1.3741 0.9358 14 6 2.8196 0.3380 1.9870 15 7 2.0331 -0.6461 1.2211 16 6 1.8114 -1.9258 1.5812 17 8 2.2574 -2.3481 2.6301 18 6 1.0257 -2.8161 0.7001 19 6 0.6147 -2.3719 -0.5591 20 6 -0.1144 -3.2033 -1.3857 21 6 -0.4524 -4.4766 -0.9699 22 6 -0.0510 -4.9268 0.2891 23 6 0.6873 -4.1000 1.1251 24 8 -0.4206 -7.2421 1.5687 25 8 -1.2865 -6.7092 -0.7552 26 6 -1.2268 -5.5854 -1.6317 27 1 -0.3633 0.2603 -0.9941 28 1 -0.3633 -0.9911 0.2716 29 1 -0.3634 0.7307 0.7225 30 1 1.9006 -0.5283 -0.8785 31 1 1.3049 2.1325 0.4019 32 1 2.7137 1.1892 -2.0015 33 1 4.1664 1.0138 0.3971 34 1 3.4887 2.3397 1.4008 35 1 2.1956 0.8186 2.7405 36 1 3.6778 -0.1439 2.4551 37 1 0.8722 -1.3762 -0.8890 38 1 -0.4252 -2.8555 -2.3598 39 1 0.9978 -4.4495 2.0987 40 1 -0.8307 -8.1124 1.4709 41 1 -2.2374 -5.2422 -1.8526 42 1 -0.7298 -5.8734 -2.5580 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300031123374.mol2 43 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 11:18:45 Heat of formation + Delta-G solvation = 115.934685 kcal Electronic energy + Delta-G solvation = -33709.805204 eV Core-core repulsion = 28827.468798 eV Total energy + Delta-G solvation = -4882.336407 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 7.43 seconds Orbital eigenvalues (eV) -41.80811 -40.01519 -39.35718 -38.41637 -37.40525 -35.48868 -34.28219 -33.14063 -32.80219 -32.23512 -32.03694 -30.94487 -30.31226 -30.13675 -26.96136 -26.31047 -25.08415 -23.81469 -23.24599 -22.02184 -21.82123 -20.85337 -19.91593 -19.22252 -17.99712 -17.59231 -17.36126 -16.94840 -16.50828 -16.18697 -15.73730 -15.65264 -15.19341 -14.97406 -14.89959 -14.75414 -14.57015 -14.34410 -14.02955 -13.91188 -13.75616 -13.67428 -13.30312 -13.06671 -13.01117 -12.81693 -12.42830 -12.24405 -12.07671 -11.92683 -11.70395 -11.60391 -11.13712 -10.67835 -10.65925 -10.65612 -10.62669 -10.22935 -9.87857 -9.64636 -9.40116 -9.28893 -9.22292 -9.03692 -8.98111 -8.73194 -7.80813 -6.49739 -5.96621 -2.23811 -0.22647 0.18118 1.26466 2.00473 2.18729 2.41288 2.83480 3.03188 3.24451 3.27926 3.54323 3.61422 3.79923 3.86879 4.03778 4.05792 4.16056 4.33664 4.35876 4.52622 4.64676 4.80333 4.85353 4.90388 5.03042 5.08571 5.16814 5.19490 5.24164 5.27199 5.29221 5.37429 5.41858 5.50925 5.53335 5.64256 5.68238 5.77115 5.81637 5.90531 6.22733 6.39456 6.52891 6.84141 7.19990 7.50082 7.62917 8.18020 8.61329 9.06174 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012682 B = 0.002335 C = 0.002062 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2207.327090 B =11987.391875 C =13575.170337 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.190 4.190 2 C 0.104 3.896 3 C 0.145 3.855 4 N -0.722 5.722 5 C 0.609 3.391 6 O -0.495 6.495 7 C -0.044 4.044 8 N -0.502 5.502 9 S 0.430 5.570 10 N -0.589 5.589 11 C 0.380 3.620 12 O -0.630 6.630 13 C -0.148 4.148 14 C 0.109 3.891 15 N -0.601 5.601 16 C 0.583 3.417 17 O -0.522 6.522 18 C -0.105 4.105 19 C -0.103 4.103 20 C -0.112 4.112 21 C -0.050 4.050 22 C 0.242 3.758 23 C -0.066 4.066 24 O -0.584 6.584 25 O -0.463 6.463 26 C 0.088 3.912 27 H 0.085 0.915 28 H 0.076 0.924 29 H 0.076 0.924 30 H 0.099 0.901 31 H 0.115 0.885 32 H 0.405 0.595 33 H 0.084 0.916 34 H 0.098 0.902 35 H 0.079 0.921 36 H 0.087 0.913 37 H 0.193 0.807 38 H 0.169 0.831 39 H 0.176 0.824 40 H 0.348 0.652 41 H 0.072 0.928 42 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.687 -14.289 2.333 14.725 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 -0.247 4.247 2 C 0.000 4.000 3 C 0.039 3.961 4 N -0.378 5.378 5 C 0.391 3.609 6 O -0.366 6.366 7 C -0.235 4.235 8 N -0.349 5.349 9 S 0.468 5.532 10 N -0.466 5.466 11 C 0.163 3.837 12 O -0.538 6.538 13 C -0.187 4.187 14 C -0.013 4.013 15 N -0.335 5.335 16 C 0.372 3.628 17 O -0.399 6.399 18 C -0.108 4.108 19 C -0.120 4.120 20 C -0.129 4.129 21 C -0.051 4.051 22 C 0.226 3.774 23 C -0.085 4.085 24 O -0.415 6.415 25 O -0.402 6.402 26 C 0.006 3.994 27 H 0.104 0.896 28 H 0.095 0.905 29 H 0.095 0.905 30 H 0.116 0.884 31 H 0.133 0.867 32 H 0.241 0.759 33 H 0.103 0.897 34 H 0.117 0.883 35 H 0.097 0.903 36 H 0.106 0.894 37 H 0.209 0.791 38 H 0.187 0.813 39 H 0.193 0.807 40 H 0.184 0.816 41 H 0.090 0.910 42 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -2.023 -13.740 2.350 14.086 hybrid contribution -0.759 -1.188 1.168 1.831 sum -2.783 -14.928 3.518 15.588 Atomic orbital electron populations 1.22896 0.93264 1.03805 1.04726 1.22296 0.95350 0.94263 0.88134 1.21920 0.97247 0.92928 0.84052 1.45768 1.70912 1.08228 1.12877 1.16983 0.77178 0.81481 0.85267 1.90838 1.45509 1.50646 1.49627 1.22891 1.12098 0.92993 0.95499 1.72106 1.16511 1.38716 1.07605 1.81595 1.57020 0.95923 1.18666 1.77560 1.40726 1.12224 1.16097 1.20868 0.85344 0.90432 0.87099 1.93960 1.62939 1.40547 1.56362 1.23333 0.98484 1.00105 0.96816 1.22373 0.95786 0.88582 0.94520 1.48247 1.52155 1.09635 1.23415 1.17338 0.80097 0.80208 0.85186 1.90854 1.51109 1.74086 1.23802 1.19595 1.03455 0.91657 0.96121 1.23453 0.93594 1.02935 0.92025 1.21103 0.99715 0.90317 1.01809 1.23697 0.96308 0.95886 0.89181 1.30457 1.00226 0.57094 0.89656 1.21501 0.94732 0.89323 1.02894 1.93520 1.78692 1.33497 1.35755 1.94980 1.79833 1.30236 1.35102 1.20660 0.97225 0.87130 0.94347 0.89625 0.90513 0.90465 0.88373 0.86740 0.75939 0.89713 0.88313 0.90268 0.89414 0.79089 0.81339 0.80727 0.81606 0.91041 0.91016 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.19 -1.16 7.80 37.16 0.29 -0.87 16 2 C 0.10 0.74 2.46 -66.95 -0.16 0.58 16 3 C 0.14 1.46 2.84 -66.10 -0.19 1.28 16 4 N -0.72 -9.42 5.17 -53.08 -0.27 -9.69 16 5 C 0.61 12.03 7.81 -12.48 -0.10 11.94 16 6 O -0.50 -11.68 15.36 -13.00 -0.20 -11.88 16 7 C -0.04 -0.99 6.69 -83.92 -0.56 -1.56 16 8 N -0.50 -9.52 10.83 24.03 0.26 -9.26 16 9 S 0.43 8.10 24.20 -107.50 -2.60 5.50 16 10 N -0.59 -15.00 12.18 28.50 0.35 -14.65 16 11 C 0.38 10.51 8.19 -17.49 -0.14 10.37 16 12 O -0.63 -20.72 17.64 -37.36 -0.66 -21.38 16 13 C -0.15 -1.38 6.77 -24.58 -0.17 -1.54 16 14 C 0.11 0.92 6.90 -2.52 -0.02 0.90 16 15 N -0.60 -5.12 3.07 -167.53 -0.51 -5.63 16 16 C 0.58 5.92 7.62 -12.32 -0.09 5.83 16 17 O -0.52 -7.04 16.63 5.32 0.09 -6.95 16 18 C -0.10 -0.87 5.33 -104.97 -0.56 -1.43 16 19 C -0.10 -0.60 6.34 -39.10 -0.25 -0.85 16 20 C -0.11 -0.58 10.02 -39.68 -0.40 -0.98 16 21 C -0.05 -0.41 6.31 -104.21 -0.66 -1.07 16 22 C 0.24 2.62 10.26 -38.85 -0.40 2.23 16 23 C -0.07 -0.63 9.63 -38.92 -0.38 -1.01 16 24 O -0.58 -9.70 18.54 -56.57 -1.05 -10.75 16 25 O -0.46 -7.23 15.05 -56.57 -0.85 -8.09 16 26 C 0.09 0.88 7.74 35.94 0.28 1.16 16 27 H 0.08 0.44 8.14 -51.93 -0.42 0.02 16 28 H 0.08 0.44 4.53 -51.93 -0.24 0.20 16 29 H 0.08 0.52 7.79 -51.93 -0.40 0.12 16 30 H 0.10 0.54 5.74 -51.93 -0.30 0.25 16 31 H 0.11 1.31 7.03 -51.93 -0.37 0.94 16 32 H 0.40 4.49 7.86 -40.82 -0.32 4.17 16 33 H 0.08 0.79 8.14 -51.93 -0.42 0.36 16 34 H 0.10 1.00 8.14 -51.93 -0.42 0.58 16 35 H 0.08 0.62 8.14 -51.93 -0.42 0.20 16 36 H 0.09 0.76 8.05 -51.93 -0.42 0.34 16 37 H 0.19 0.88 2.06 -57.11 -0.12 0.76 16 38 H 0.17 0.36 8.06 -52.48 -0.42 -0.06 16 39 H 0.18 1.76 7.67 -52.49 -0.40 1.36 16 40 H 0.35 4.66 9.30 45.56 0.42 5.09 16 41 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 42 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 LS Contribution 368.32 15.07 5.55 5.55 Total: -1.00 -39.09 368.32 -8.50 -47.60 By element: Atomic # 1 Polarization: 19.77 SS G_CDS: -5.10 Total: 14.67 kcal Atomic # 6 Polarization: 28.46 SS G_CDS: -3.50 Total: 24.96 kcal Atomic # 7 Polarization: -39.06 SS G_CDS: -0.18 Total: -39.24 kcal Atomic # 8 Polarization: -56.37 SS G_CDS: -2.67 Total: -59.04 kcal Atomic # 16 Polarization: 8.10 SS G_CDS: -2.60 Total: 5.50 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -39.09 -8.50 -47.60 kcal The number of atoms in the molecule is 42 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. REAL300031123374.mol2 43 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 163.531 kcal (2) G-P(sol) polarization free energy of solvation -39.094 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.437 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.502 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.597 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.935 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.43 seconds