Wall clock time and date at job start Mon Jan 13 2020 18:22:22 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 1.21295 * 1 3 3 C 1.50701 * 119.99797 * 2 1 4 4 C 1.52999 * 109.47410 * 0.02562 * 3 2 1 5 5 O 1.42658 * 109.49615 * 294.22500 * 4 3 2 6 Xx 1.42028 * 108.83860 * 239.99874 * 5 4 3 7 6 O 1.42000 * 126.49035 * 179.97438 * 6 5 4 8 7 C 1.57023 * 107.03213 * 0.03827 * 6 5 4 9 8 C 1.39047 * 132.97889 * 179.97438 * 8 6 5 10 9 C 1.38113 * 119.71257 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05335 * 359.97030 * 10 9 8 12 11 C 1.38414 * 120.38393 * 0.02562 * 11 10 9 13 12 C 1.37927 * 120.07137 * 0.02562 * 12 11 10 14 13 N 1.34775 * 120.00321 * 180.02562 * 2 1 3 15 14 C 1.40110 * 119.99944 * 5.27370 * 14 2 1 16 15 C 1.38855 * 120.01168 * 33.30412 * 15 14 2 17 16 C 1.38089 * 119.97993 * 179.97438 * 16 15 14 18 17 C 1.38717 * 120.01798 * 0.25501 * 17 16 15 19 18 O 1.35970 * 119.98394 * 179.72659 * 18 17 16 20 19 C 1.42906 * 117.00100 * 180.02562 * 19 18 17 21 20 C 1.50700 * 109.47141 * 179.97438 * 20 19 18 22 21 N 1.32102 * 126.53561 * 269.67883 * 21 20 19 23 22 N 1.28937 * 107.63922 * 179.87346 * 22 21 20 24 23 N 1.28778 * 108.89704 * 0.39846 * 23 22 21 25 24 N 1.28942 * 108.89383 * 359.75354 * 24 23 22 26 25 C 1.38725 * 120.02760 * 359.49038 * 18 17 16 27 26 C 1.38084 * 120.01894 * 0.51056 * 26 18 17 28 27 H 1.09007 * 109.47000 * 120.00399 * 3 2 1 29 28 H 1.08997 * 109.47008 * 239.99758 * 3 2 1 30 29 H 1.08995 * 109.49646 * 54.29221 * 4 3 2 31 30 H 0.96705 * 113.99673 * 0.05927 * 7 6 5 32 31 H 1.08002 * 120.14267 * 0.03191 * 9 8 6 33 32 H 1.07998 * 119.96989 * 179.97438 * 10 9 8 34 33 H 1.07998 * 119.80528 * 180.02562 * 11 10 9 35 34 H 1.07992 * 119.96136 * 180.02562 * 12 11 10 36 35 H 0.97002 * 119.99989 * 185.27641 * 14 2 1 37 36 H 1.07994 * 120.00576 * 359.95852 * 16 15 14 38 37 H 1.07999 * 119.98473 * 179.97438 * 17 16 15 39 38 H 1.09002 * 109.46324 * 299.99583 * 20 19 18 40 39 H 1.09001 * 109.47340 * 59.99516 * 20 19 18 41 40 H 1.08006 * 119.99009 * 180.23038 * 26 18 17 42 41 H 1.07993 * 120.00974 * 179.72212 * 27 26 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4681 0.0006 5 8 0.2429 2.4717 -1.2254 6 8 -0.0689 4.1017 -3.1432 7 6 1.4431 4.5433 -0.9863 8 6 2.0091 5.8064 -1.1191 9 6 2.8456 6.2889 -0.1317 10 6 3.1174 5.5175 0.9842 11 6 2.5556 4.2598 1.1195 12 6 1.7196 3.7671 0.1393 13 7 1.8869 -1.1671 -0.0005 14 6 1.1908 -2.3779 -0.1126 15 6 0.0299 -2.4440 -0.8715 16 6 -0.6553 -3.6378 -0.9819 17 6 -0.1870 -4.7695 -0.3307 18 8 -0.8653 -5.9433 -0.4354 19 6 -0.3265 -7.0684 0.2619 20 6 -1.2059 -8.2704 0.0315 21 7 -2.2348 -8.6453 0.7703 22 7 -2.7240 -9.7160 0.2443 23 7 -2.0284 -10.0259 -0.7942 24 7 -1.0912 -9.1532 -0.9446 25 6 0.9757 -4.7055 0.4234 26 6 1.6619 -3.5124 0.5347 27 1 2.5931 1.3629 0.8900 28 1 2.5931 1.3629 -0.8899 29 1 0.2803 2.3547 0.8352 30 1 -0.6478 3.4417 -3.5486 31 1 1.7954 6.4076 -1.9905 32 1 3.2877 7.2693 -0.2307 33 1 3.7717 5.8990 1.7540 34 1 2.7721 3.6636 1.9936 35 1 2.8538 -1.1689 0.0767 36 1 -0.3371 -1.5619 -1.3750 37 1 -1.5585 -3.6892 -1.5718 38 1 0.6781 -7.2768 -0.1063 39 1 -0.2843 -6.8486 1.3286 40 1 1.3417 -5.5879 0.9271 41 1 2.5645 -3.4616 1.1254 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) 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 REAL300019713108.mol2 42 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 18:22:22 Heat of formation + Delta-G solvation = 165.811941 kcal Electronic energy + Delta-G solvation = -30424.457763 eV Core-core repulsion = 25735.699710 eV Total energy + Delta-G solvation = -4688.758053 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.131 amu Computer time = 3.80 seconds Orbital eigenvalues (eV) -41.12510 -40.81340 -40.32465 -39.32318 -37.27285 -36.02727 -34.41403 -32.39081 -32.17745 -31.26068 -31.17357 -30.80612 -30.62598 -30.38228 -28.22251 -26.16236 -25.01210 -23.25033 -22.86957 -22.32060 -21.27697 -20.67999 -20.41970 -19.57042 -18.11184 -17.83091 -17.46219 -16.88815 -16.62715 -15.90982 -15.68165 -15.51133 -15.11952 -15.02837 -14.87098 -14.63575 -14.45485 -14.04011 -13.95203 -13.79722 -13.65566 -13.61049 -13.25952 -13.13745 -12.73730 -12.62029 -12.35272 -12.27279 -11.97536 -11.58934 -11.17955 -10.82243 -10.69054 -10.42859 -10.22741 -10.18291 -10.03031 -9.73222 -9.62347 -9.11988 -8.98164 -8.83814 -8.42721 -8.37919 -7.83482 -7.51346 -5.92587 -2.34957 -0.03585 0.03056 1.44989 1.51006 2.41701 2.50118 2.84749 3.39410 3.43177 3.54902 3.83767 3.95274 4.01451 4.04229 4.28179 4.42762 4.51021 4.61806 4.64187 4.67071 4.75922 4.88810 4.93446 5.04715 5.06433 5.16817 5.25187 5.38670 5.40480 5.46600 5.51237 5.59432 5.67223 5.69239 5.79121 6.02816 6.10182 6.17253 6.37392 6.53412 6.59403 7.00682 7.05442 7.25640 7.37575 7.83294 7.93665 7.97461 8.01136 8.52486 11.29120 Molecular weight = 353.13amu Principal moments of inertia in cm(-1) A = 0.029065 B = 0.001619 C = 0.001565 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 963.126315 B =17292.809959 C =17891.718533 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.507 6.507 2 C 0.513 3.487 3 C -0.157 4.157 4 C 0.130 3.870 5 O -0.381 6.381 6 O -0.578 6.578 7 C 0.242 3.758 8 C -0.123 4.123 9 C -0.081 4.081 10 C -0.105 4.105 11 C -0.093 4.093 12 C -0.077 4.077 13 N -0.671 5.671 14 C 0.091 3.909 15 C -0.077 4.077 16 C -0.138 4.138 17 C 0.136 3.864 18 O -0.306 6.306 19 C 0.184 3.816 20 C 0.044 3.956 21 N -0.369 5.369 22 N -0.191 5.191 23 N -0.191 5.191 24 N -0.369 5.369 25 C -0.196 4.196 26 C -0.102 4.102 27 H 0.100 0.900 28 H 0.103 0.897 29 H 0.103 0.897 30 H 0.354 0.646 31 H 0.164 0.836 32 H 0.161 0.839 33 H 0.151 0.849 34 H 0.161 0.839 35 H 0.406 0.594 36 H 0.138 0.862 37 H 0.133 0.867 38 H 0.070 0.930 39 H 0.070 0.930 40 H 0.134 0.866 41 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.284 39.792 5.213 45.427 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 -0.381 6.381 2 C 0.300 3.700 3 C -0.197 4.197 4 C 0.066 3.934 5 O -0.320 6.320 6 O -0.410 6.410 7 C 0.226 3.774 8 C -0.140 4.140 9 C -0.099 4.099 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.078 4.078 13 N -0.317 5.317 14 C -0.002 4.002 15 C -0.097 4.097 16 C -0.158 4.158 17 C 0.089 3.911 18 O -0.217 6.217 19 C 0.106 3.894 20 C -0.237 4.237 21 N -0.235 5.235 22 N -0.183 5.183 23 N -0.183 5.183 24 N -0.236 5.236 25 C -0.215 4.215 26 C -0.122 4.122 27 H 0.118 0.882 28 H 0.122 0.878 29 H 0.120 0.880 30 H 0.190 0.810 31 H 0.182 0.818 32 H 0.178 0.822 33 H 0.169 0.831 34 H 0.178 0.822 35 H 0.241 0.759 36 H 0.156 0.844 37 H 0.151 0.849 38 H 0.088 0.912 39 H 0.088 0.912 40 H 0.152 0.848 41 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 19.858 39.331 5.024 44.346 hybrid contribution 0.536 0.009 -0.326 0.627 sum 20.394 39.340 4.698 44.561 Atomic orbital electron populations 1.90783 1.13696 1.87051 1.46527 1.20524 0.88447 0.84960 0.76113 1.22292 0.99651 0.92733 1.05066 1.20061 0.92311 0.86787 0.94245 1.95033 1.61802 1.46221 1.28989 1.93465 1.71089 1.36816 1.39644 1.31009 0.82595 0.90528 0.73287 1.21694 0.96693 0.93501 1.02149 1.21255 0.96474 1.00880 0.91257 1.21513 0.99085 0.93374 0.98296 1.21147 0.95218 0.96555 0.98196 1.23005 0.98192 0.95871 0.90725 1.43420 1.10295 1.04328 1.73698 1.17506 0.96317 0.85384 1.01018 1.20895 0.94360 0.97490 0.96913 1.20370 1.02163 0.90178 1.03043 1.19149 0.90888 0.86603 0.94489 1.86253 1.50390 1.16090 1.68963 1.20265 0.94066 0.79879 0.95221 1.24688 1.01418 1.00241 0.97337 1.74639 1.10143 1.10094 1.28657 1.77971 1.24164 1.09364 1.06784 1.77971 1.03339 1.21993 1.14992 1.74637 1.21278 1.03983 1.23661 1.21101 0.96987 0.99109 1.04311 1.20565 1.00730 0.91704 0.99190 0.88179 0.87836 0.88038 0.80987 0.81819 0.82203 0.83085 0.82202 0.75860 0.84434 0.84902 0.91174 0.91189 0.84839 0.85759 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.51 -8.18 13.13 -8.09 -0.11 -8.29 16 2 C 0.51 5.81 7.45 -10.99 -0.08 5.73 16 3 C -0.16 -1.09 5.39 -27.88 -0.15 -1.24 16 4 C 0.13 1.18 3.12 -27.97 -0.09 1.09 16 5 O -0.38 -5.47 13.97 -63.29 -0.88 -6.36 16 6 O -0.58 -8.31 18.54 -56.58 -1.05 -9.36 16 7 C 0.24 1.72 10.27 -38.81 -0.40 1.32 16 8 C -0.12 -0.41 10.09 -39.33 -0.40 -0.81 16 9 C -0.08 -0.03 10.04 -39.59 -0.40 -0.43 16 10 C -0.10 0.01 10.04 -39.48 -0.40 -0.39 16 11 C -0.09 -0.14 10.04 -39.63 -0.40 -0.54 16 12 C -0.08 -0.41 5.56 -104.36 -0.58 -0.99 16 13 N -0.67 -6.69 5.35 -9.83 -0.05 -6.74 16 14 C 0.09 1.22 6.28 -83.62 -0.53 0.70 16 15 C -0.08 -1.22 8.65 -39.41 -0.34 -1.56 16 16 C -0.14 -2.42 9.98 -39.46 -0.39 -2.81 16 17 C 0.14 2.53 6.69 -39.22 -0.26 2.27 16 18 O -0.31 -6.92 10.12 -19.65 -0.20 -7.12 16 19 C 0.18 4.14 5.36 36.01 0.19 4.33 16 20 C 0.04 1.28 7.99 -156.72 -1.25 0.03 16 21 N -0.37 -11.59 12.43 32.44 0.40 -11.19 16 22 N -0.19 -6.25 13.47 60.35 0.81 -5.44 16 23 N -0.19 -6.25 13.47 60.35 0.81 -5.44 16 24 N -0.37 -11.56 12.43 32.44 0.40 -11.16 16 25 C -0.20 -3.01 9.03 -39.46 -0.36 -3.36 16 26 C -0.10 -1.30 9.96 -39.41 -0.39 -1.69 16 27 H 0.10 0.28 8.14 -51.93 -0.42 -0.14 16 28 H 0.10 0.64 8.14 -51.93 -0.42 0.21 16 29 H 0.10 0.98 7.93 -51.93 -0.41 0.57 16 30 H 0.35 4.35 9.30 45.56 0.42 4.77 16 31 H 0.16 0.39 8.06 -52.49 -0.42 -0.04 16 32 H 0.16 -0.41 8.06 -52.49 -0.42 -0.83 16 33 H 0.15 -0.42 8.06 -52.49 -0.42 -0.84 16 34 H 0.16 -0.16 8.06 -52.49 -0.42 -0.58 16 35 H 0.41 2.38 8.82 -40.82 -0.36 2.02 16 36 H 0.14 2.27 6.41 -52.49 -0.34 1.94 16 37 H 0.13 2.27 8.06 -52.49 -0.42 1.85 16 38 H 0.07 1.40 7.65 -51.93 -0.40 1.01 16 39 H 0.07 1.41 7.67 -51.93 -0.40 1.02 16 40 H 0.13 1.86 6.29 -52.48 -0.33 1.53 16 41 H 0.12 1.15 8.06 -52.49 -0.42 0.73 16 LS Contribution 367.54 15.07 5.54 5.54 Total: -1.00 -44.96 367.54 -5.73 -50.69 By element: Atomic # 1 Polarization: 18.41 SS G_CDS: -5.19 Total: 13.21 kcal Atomic # 6 Polarization: 7.87 SS G_CDS: -6.22 Total: 1.66 kcal Atomic # 7 Polarization: -42.35 SS G_CDS: 2.38 Total: -39.97 kcal Atomic # 8 Polarization: -28.89 SS G_CDS: -2.24 Total: -31.13 kcal Total LS contribution 5.54 Total: 5.54 kcal Total: -44.96 -5.73 -50.69 kcal The number of atoms in the molecule is 41 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. REAL300019713108.mol2 42 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 216.499 kcal (2) G-P(sol) polarization free energy of solvation -44.957 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.543 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.731 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.688 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.812 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.80 seconds