Wall clock time and date at job start Mon Jan 13 2020 18:29:42 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= -2 * 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 1.21923 * 1 3 3 O 1.21923 * 119.99952 * 2 1 4 4 C 1.50742 * 119.99932 * 179.72079 * 2 1 3 5 5 C 1.52662 * 109.45982 * 29.53883 * 4 2 1 6 6 C 1.52486 * 110.34370 * 181.74292 * 5 4 2 7 Xx 1.80655 * 110.36697 * 290.55532 * 6 5 4 8 7 H 5.51447 * 125.99591 * 215.16414 * 2 1 3 9 8 O 1.40384 * 89.78706 * 185.08511 * 7 6 5 10 9 N 1.75014 * 89.86747 * 305.09278 * 7 6 5 11 10 C 1.34776 * 120.00422 * 180.02562 * 10 7 6 12 11 O 1.21364 * 119.99483 * 359.97438 * 11 10 7 13 12 C 1.49289 * 120.00412 * 179.97438 * 11 10 7 14 13 O 1.21353 * 119.99627 * 5.87464 * 13 11 10 15 14 C 1.47391 * 120.00118 * 185.87336 * 13 11 10 16 15 C 1.39900 * 120.16209 * 8.95606 * 15 13 11 17 16 C 1.37977 * 119.83747 * 179.97438 * 16 15 13 18 17 Cl 1.73602 * 119.91875 * 180.02562 * 17 16 15 19 18 C 1.38540 * 120.16293 * 359.97438 * 17 16 15 20 19 C 1.38548 * 120.32606 * 0.02562 * 19 17 16 21 20 Cl 1.73598 * 119.92036 * 179.97438 * 20 19 17 22 21 C 1.37985 * 120.15711 * 359.70112 * 20 19 17 23 22 C 1.80722 * 91.24044 * 65.09143 * 7 6 5 24 23 C 1.52651 * 110.06140 * 294.44739 * 23 7 6 25 24 H 1.09080 * 109.32794 * 269.70481 * 4 2 1 26 25 H 1.09134 * 109.35452 * 302.07707 * 5 4 2 27 26 H 1.09145 * 109.34443 * 61.43006 * 5 4 2 28 27 H 1.09138 * 109.34552 * 50.87216 * 6 5 4 29 28 H 1.09131 * 109.35749 * 170.22672 * 6 5 4 30 29 H 1.07998 * 120.07897 * 359.95434 * 16 15 13 31 30 H 1.07997 * 119.84019 * 180.02562 * 19 17 16 32 31 H 1.08002 * 120.07792 * 180.02562 * 22 20 19 33 32 H 1.09052 * 109.39178 * 54.61969 * 23 7 6 34 33 H 1.09067 * 109.38344 * 174.29206 * 23 7 6 35 34 H 1.09038 * 109.37906 * 310.20699 * 24 23 7 36 35 H 1.09044 * 109.36432 * 190.47567 * 24 23 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9729 -1.3055 0.0064 5 6 1.1427 -2.3755 -0.6981 6 6 1.8682 -3.7163 -0.6654 7 1 4.4602 -3.6473 -2.5695 8 8 3.5461 -5.0321 -1.4833 9 7 2.3282 -3.1667 -3.0734 10 6 2.8849 -2.9419 -4.2800 11 8 4.0802 -3.0858 -4.4331 12 6 2.0313 -2.5159 -5.4283 13 8 0.8563 -2.2688 -5.2520 14 6 2.6156 -2.3954 -6.7761 15 6 3.9135 -2.8552 -7.0233 16 6 4.4537 -2.7395 -8.2876 17 17 6.0638 -3.3100 -8.5968 18 6 3.7138 -2.1702 -9.3113 19 6 2.4278 -1.7125 -9.0740 20 17 1.5104 -1.0003 -10.3643 21 6 1.8724 -1.8267 -7.8161 22 6 4.1051 -2.4251 -0.6684 23 6 3.3074 -1.1245 -0.7151 24 1 2.1580 -1.6104 1.0372 25 1 0.1784 -2.4736 -0.1965 26 1 0.9764 -2.0794 -1.7354 27 1 2.1734 -3.9374 0.3589 28 1 1.1944 -4.5008 -1.0138 29 1 4.4913 -3.2993 -6.2263 30 1 4.1416 -2.0826 -10.2990 31 1 0.8697 -1.4699 -7.6327 32 1 4.1369 -2.7930 0.3576 33 1 5.1220 -2.2379 -1.0156 34 1 3.1230 -0.8502 -1.7542 35 1 3.8777 -0.3328 -0.2282 RHF calculation, no. of doubly occupied orbitals= 60 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=-2 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 REAL300005728157.mol2 36 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 18:29:42 Heat of formation + Delta-G solvation = 130.215365 kcal Electronic energy + Delta-G solvation = -26874.991800 eV Core-core repulsion = 22360.317970 eV Total energy + Delta-G solvation = -4514.673829 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 345.040 amu Computer time = 3.97 seconds Orbital eigenvalues (eV) -39.08652 -37.39194 -36.19956 -36.09942 -35.54345 -35.44455 -32.71804 -30.98189 -30.46674 -29.88526 -27.81029 -27.57523 -25.10386 -24.28737 -23.94287 -22.01799 -20.68700 -18.98765 -18.22358 -17.47030 -16.14772 -16.05292 -15.23558 -14.92312 -14.03246 -13.80088 -13.70284 -13.04989 -13.02434 -12.86044 -12.55596 -12.01831 -11.69354 -11.47868 -11.35609 -11.27928 -11.09313 -10.91691 -10.56240 -10.46302 -10.28814 -10.26985 -10.10217 -9.71956 -9.52653 -9.26169 -8.77893 -8.26498 -8.24290 -8.08824 -7.99369 -6.99647 -6.35367 -6.25917 -6.19400 -5.97868 -5.83200 -5.61558 -4.32592 -3.85704 1.33015 1.65522 1.79528 2.44238 2.94338 3.12613 3.49342 4.06949 4.31958 5.18406 5.53788 5.64033 5.73255 6.00572 6.05072 6.08363 6.52558 6.79714 6.81938 6.87751 7.12522 7.36862 7.45321 7.53279 7.56126 7.78368 7.96070 7.99929 8.20086 8.23503 8.39083 8.51981 8.54478 8.71075 8.72701 8.82879 9.05392 9.51266 10.44156 11.81944 12.26373 Molecular weight = 345.04amu Principal moments of inertia in cm(-1) A = 0.012160 B = 0.003106 C = 0.002728 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2302.046569 B = 9012.211127 C =10263.037252 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.497 3.503 3 O -0.713 6.713 4 C -0.146 4.146 5 C -0.080 4.080 6 C -0.009 4.009 7 H 0.226 0.774 8 O -0.727 6.727 9 N -0.342 5.342 10 C 0.319 3.681 11 O -0.610 6.610 12 C 0.399 3.601 13 O -0.429 6.429 14 C -0.123 4.123 15 C -0.043 4.043 16 C -0.047 4.047 17 Cl -0.063 7.063 18 C -0.083 4.083 19 C -0.048 4.048 20 Cl -0.068 7.068 21 C -0.055 4.055 22 C 0.000 4.000 23 C -0.101 4.101 24 H 0.049 0.951 25 H 0.060 0.940 26 H 0.073 0.927 27 H 0.011 0.989 28 H 0.035 0.965 29 H 0.195 0.805 30 H 0.141 0.859 31 H 0.147 0.853 32 H 0.053 0.947 33 H 0.052 0.948 34 H 0.064 0.936 35 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.090 -2.678 -29.231 30.448 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 -0.624 6.624 2 C 0.334 3.666 3 O -0.630 6.630 4 C -0.167 4.167 5 C -0.117 4.117 6 C -0.067 4.067 7 H 0.183 0.817 8 O -0.673 6.673 9 N -0.171 5.171 10 C 0.089 3.911 11 O -0.507 6.507 12 C 0.270 3.730 13 O -0.299 6.299 14 C -0.126 4.126 15 C -0.061 4.061 16 C -0.074 4.074 17 Cl -0.034 7.034 18 C -0.102 4.102 19 C -0.074 4.074 20 Cl -0.040 7.040 21 C -0.075 4.075 22 C -0.067 4.067 23 C -0.138 4.138 24 H 0.068 0.932 25 H 0.078 0.922 26 H 0.091 0.909 27 H 0.029 0.971 28 H 0.054 0.946 29 H 0.211 0.789 30 H 0.159 0.841 31 H 0.165 0.835 32 H 0.071 0.929 33 H 0.070 0.930 34 H 0.083 0.917 35 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 7.118 -2.759 -28.835 29.828 hybrid contribution 0.550 -0.132 -0.687 0.890 sum 7.668 -2.891 -29.522 30.638 Atomic orbital electron populations 1.90534 1.18450 1.90807 1.62570 1.18348 0.86159 0.86579 0.75535 1.90519 1.74200 1.35165 1.63151 1.22105 0.96455 1.00537 0.97603 1.21182 0.95591 0.93687 1.01260 1.28759 0.92463 0.92919 0.92576 0.81691 1.99532 1.30355 1.77173 1.60191 1.89233 0.85940 1.42908 0.99047 1.23070 0.90727 0.86401 0.90907 1.90363 1.13827 1.62887 1.83633 1.23392 0.88265 0.73333 0.88000 1.90512 1.17877 1.35522 1.85991 1.20660 0.94988 1.01760 0.95151 1.22942 0.94178 0.92707 0.96243 1.20742 0.87997 1.03659 0.94958 1.98354 1.21442 1.87707 1.95882 1.21004 0.92343 0.97541 0.99362 1.20439 0.93189 1.03942 0.89866 1.98347 1.73723 1.82487 1.49413 1.21467 1.00619 0.95454 0.89913 1.30654 0.93602 0.88712 0.93737 1.21387 0.96782 0.94656 1.00990 0.93243 0.92190 0.90899 0.97079 0.94619 0.78910 0.84146 0.83486 0.92859 0.92990 0.91748 0.90903 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 85. 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 -0.71 -35.12 17.01 -20.23 -0.34 -35.46 16 2 C 0.50 23.56 7.55 36.03 0.27 23.84 16 3 O -0.71 -34.93 17.02 -20.23 -0.34 -35.28 16 4 C -0.15 -6.13 2.57 -92.04 -0.24 -6.37 16 5 C -0.08 -3.32 4.59 -27.17 -0.12 -3.44 16 6 C -0.01 -0.37 4.77 36.89 0.18 -0.19 16 7 H 0.23 9.29 7.52 56.52 0.42 9.72 16 8 O -0.73 -33.11 18.81 -35.23 -0.66 -33.77 16 9 N -0.34 -13.94 10.68 30.87 0.33 -13.61 16 10 C 0.32 12.07 7.97 -11.66 -0.09 11.98 16 11 O -0.61 -22.79 11.97 5.48 0.07 -22.72 16 12 C 0.40 13.61 7.16 -31.26 -0.22 13.38 16 13 O -0.43 -15.29 16.95 5.49 0.09 -15.19 16 14 C -0.12 -3.56 5.88 -104.93 -0.62 -4.17 16 15 C -0.04 -1.17 8.99 -39.06 -0.35 -1.52 16 16 C -0.05 -1.10 6.31 -39.57 -0.25 -1.35 16 17 Cl -0.06 -1.35 28.95 -51.86 -1.50 -2.85 16 18 C -0.08 -1.77 9.61 -39.36 -0.38 -2.15 16 19 C -0.05 -1.06 6.31 -39.56 -0.25 -1.31 16 20 Cl -0.07 -1.35 28.95 -51.86 -1.50 -2.85 16 21 C -0.06 -1.41 9.38 -39.05 -0.37 -1.78 16 22 C 0.00 0.01 7.28 36.98 0.27 0.27 16 23 C -0.10 -3.97 5.03 -27.03 -0.14 -4.10 16 24 H 0.05 1.98 8.15 -51.88 -0.42 1.56 16 25 H 0.06 2.49 7.78 -51.85 -0.40 2.08 16 26 H 0.07 3.17 6.44 -51.85 -0.33 2.83 16 27 H 0.01 0.43 7.86 -51.85 -0.41 0.02 16 28 H 0.04 1.47 8.15 -51.86 -0.42 1.05 16 29 H 0.19 5.81 5.09 -52.49 -0.27 5.54 16 30 H 0.14 2.56 8.06 -52.49 -0.42 2.14 16 31 H 0.15 3.69 7.68 -52.49 -0.40 3.29 16 32 H 0.05 1.90 7.84 -51.90 -0.41 1.50 16 33 H 0.05 1.76 8.06 -51.89 -0.42 1.34 16 34 H 0.06 2.64 8.15 -51.91 -0.42 2.22 16 35 H 0.07 2.80 7.76 -51.90 -0.40 2.40 16 LS Contribution 342.28 15.07 5.16 5.16 Total: -2.00 -92.48 342.28 -5.32 -97.81 By element: Atomic # 1 Polarization: 40.00 SS G_CDS: -4.31 Total: 35.69 kcal Atomic # 6 Polarization: 25.39 SS G_CDS: -2.31 Total: 23.08 kcal Atomic # 7 Polarization: -13.94 SS G_CDS: 0.33 Total: -13.61 kcal Atomic # 8 Polarization: -141.23 SS G_CDS: -1.19 Total: -142.42 kcal Atomic # 17 Polarization: -2.70 SS G_CDS: -3.00 Total: -5.70 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -92.48 -5.32 -97.81 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. REAL300005728157.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 228.020 kcal (2) G-P(sol) polarization free energy of solvation -92.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 135.540 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.805 kcal (6) G-S(sol) free energy of system = (1) + (5) 130.215 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.97 seconds