Wall clock time and date at job start Mon Jan 13 2020 18:53:42 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= -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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.50692 * 109.47279 * 294.99874 * 3 2 1 5 5 O 1.21921 * 120.00016 * 0.02562 * 4 3 2 6 6 O 1.21928 * 120.00051 * 179.97438 * 4 3 2 7 7 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 8 8 C 1.50704 * 109.47295 * 65.00435 * 7 2 1 9 9 O 1.21279 * 119.99596 * 359.97438 * 8 7 2 10 10 N 1.34778 * 120.00129 * 179.97438 * 8 7 2 11 11 C 1.46502 * 119.99830 * 179.97438 * 10 8 7 12 12 C 1.50702 * 109.46864 * 179.97438 * 11 10 8 13 13 C 1.38211 * 120.00057 * 270.27667 * 12 11 10 14 14 C 1.38258 * 119.99603 * 180.02562 * 13 12 11 15 15 C 1.38212 * 120.00114 * 359.97204 * 14 13 12 16 16 C 1.38254 * 119.99987 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.99936 * 179.97438 * 16 15 14 18 17 F 9.19549 * 110.93623 * 186.83359 * 7 1 2 19 18 F 1.61003 * 90.00218 * 315.00432 * 17 16 15 20 19 F 1.61005 * 90.00177 * 135.00130 * 17 16 15 21 20 F 1.61002 * 90.00219 * 45.00147 * 17 16 15 22 21 F 1.61001 * 90.00377 * 224.99989 * 17 16 15 23 22 C 1.38212 * 120.00181 * 359.81292 * 16 15 14 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 1.09000 * 109.46738 * 184.99930 * 7 2 1 31 30 H 1.08994 * 109.47465 * 305.00017 * 7 2 1 32 31 H 0.97003 * 119.99614 * 359.97438 * 10 8 7 33 32 H 1.08990 * 109.47208 * 300.00469 * 11 10 8 34 33 H 1.09003 * 109.46329 * 60.00266 * 11 10 8 35 34 H 1.07992 * 119.99954 * 359.97438 * 13 12 11 36 35 H 1.08003 * 119.99557 * 179.97438 * 14 13 12 37 36 H 1.07997 * 120.00011 * 179.97438 * 15 14 13 38 37 H 1.08003 * 119.99840 * 179.97438 * 23 16 15 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.6415 2.1162 -1.2876 5 8 1.0077 1.5000 -2.1273 6 8 1.9519 3.2779 -1.4893 7 6 2.0399 -0.7212 1.2493 8 6 1.6413 -2.1734 1.1889 9 8 1.0110 -2.5901 0.2403 10 7 1.9852 -3.0088 2.1891 11 6 1.5972 -4.4203 2.1306 12 6 2.1006 -5.1309 3.3605 13 6 3.3559 -5.7094 3.3592 14 6 3.8174 -6.3618 4.4874 15 6 3.0238 -6.4351 5.6166 16 6 1.7686 -5.8555 5.6182 17 9 -0.2007 -6.0359 8.4110 18 9 1.0949 -7.5122 7.2521 19 9 0.3633 -4.3918 6.9415 20 9 1.9953 -5.5641 8.0124 21 9 -0.5372 -6.3399 6.1812 22 6 1.3089 -5.1994 4.4919 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 3.1263 -0.6443 1.2952 30 1 1.6053 -0.2618 2.1370 31 1 2.4897 -2.6754 2.9476 32 1 0.5109 -4.4968 2.0852 33 1 2.0313 -4.8798 1.2426 34 1 3.9757 -5.6524 2.4767 35 1 4.7981 -6.8142 4.4863 36 1 3.3842 -6.9451 6.4977 37 1 0.3282 -4.7470 4.4930 RHF calculation, no. of doubly occupied orbitals= 63 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) F: (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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300000721123.mol2 38 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 18:53:42 Heat of formation + Delta-G solvation = 221.726289 kcal Electronic energy + Delta-G solvation = -29715.570158 eV Core-core repulsion = 24274.506075 eV Total energy + Delta-G solvation = -5441.064083 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 32.26 seconds Orbital eigenvalues (eV) -43.29584 -43.17165 -43.06149 -42.99852 -42.74680 -41.10331 -39.74249 -37.27658 -35.68946 -34.25361 -32.66396 -32.19911 -32.00082 -28.60357 -26.57509 -26.22837 -23.83113 -22.45215 -21.17330 -19.63678 -18.12446 -17.69727 -17.00975 -16.80547 -16.39114 -15.60441 -15.49217 -14.73455 -14.62533 -14.37736 -14.22487 -14.04811 -13.94552 -13.71653 -13.67589 -13.45483 -13.35732 -13.28780 -13.16717 -13.06742 -12.89291 -12.84743 -12.73525 -12.71025 -12.58193 -12.50965 -12.45259 -11.80245 -11.53330 -11.31186 -10.99288 -10.83137 -10.64206 -10.60911 -10.32460 -10.29118 -10.07267 -9.81587 -9.55294 -9.34893 -7.47831 -7.35854 -6.90252 -4.23687 -3.73939 -2.78087 -0.46616 -0.34322 2.00972 2.64391 2.90262 3.04524 3.21864 3.55466 3.65423 3.73679 4.07691 4.47409 4.56215 4.78294 4.79606 4.88425 5.07623 5.14200 5.21923 5.35459 5.40519 5.61623 5.86645 5.99699 6.19565 6.38219 6.49602 6.67936 6.92544 7.03589 7.10488 7.23728 7.33207 7.53084 8.16686 10.69184 11.07254 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.020999 B = 0.002426 C = 0.002331 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.087319 B =11539.349808 C =12010.210791 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.051 4.051 3 C -0.181 4.181 4 C 0.490 3.510 5 O -0.690 6.690 6 O -0.710 6.710 7 C -0.138 4.138 8 C 0.517 3.483 9 O -0.517 6.517 10 N -0.743 5.743 11 C 0.159 3.841 12 C -0.048 4.048 13 C -0.082 4.082 14 C -0.062 4.062 15 C -0.106 4.106 16 C 0.376 3.624 17 F -0.130 7.130 18 F -0.174 7.174 19 F -0.164 7.164 20 F -0.172 7.172 21 F -0.168 7.168 22 C -0.098 4.098 23 H 0.084 0.916 24 H 0.054 0.946 25 H 0.028 0.972 26 H 0.077 0.923 27 H 0.056 0.944 28 H 0.054 0.946 29 H 0.089 0.911 30 H 0.089 0.911 31 H 0.402 0.598 32 H 0.091 0.909 33 H 0.098 0.902 34 H 0.170 0.830 35 H 0.181 0.819 36 H 0.184 0.816 37 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.267 -25.430 17.336 32.142 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 -0.206 4.206 2 C -0.070 4.070 3 C -0.221 4.221 4 C 0.327 3.673 5 O -0.606 6.606 6 O -0.627 6.627 7 C -0.177 4.177 8 C 0.305 3.695 9 O -0.391 6.391 10 N -0.399 5.399 11 C 0.036 3.964 12 C -0.049 4.049 13 C -0.100 4.100 14 C -0.080 4.080 15 C -0.124 4.124 16 C 0.370 3.630 17 F -0.130 7.130 18 F -0.173 7.173 19 F -0.163 7.163 20 F -0.171 7.171 21 F -0.166 7.166 22 C -0.116 4.116 23 H 0.103 0.897 24 H 0.072 0.928 25 H 0.047 0.953 26 H 0.095 0.905 27 H 0.074 0.926 28 H 0.073 0.927 29 H 0.107 0.893 30 H 0.108 0.892 31 H 0.236 0.764 32 H 0.109 0.891 33 H 0.116 0.884 34 H 0.187 0.813 35 H 0.198 0.802 36 H 0.201 0.799 37 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 8.684 -25.539 16.225 31.478 hybrid contribution -0.456 -0.144 2.258 2.308 sum 8.228 -25.683 18.483 32.694 Atomic orbital electron populations 1.21982 0.95051 1.01297 1.02302 1.20560 0.96860 0.95099 0.94474 1.22689 0.99843 0.95440 1.04131 1.18225 0.79085 0.85210 0.84826 1.90576 1.49804 1.70669 1.49538 1.90617 1.66258 1.22625 1.83210 1.21965 1.02555 0.90366 1.02858 1.21151 0.78476 0.88633 0.81239 1.90726 1.38129 1.77628 1.32630 1.46202 1.60185 1.08163 1.25327 1.20269 1.01833 0.81837 0.92436 1.20147 0.93065 0.99473 0.92232 1.21872 0.94713 0.93546 0.99917 1.21483 0.99587 0.98730 0.88179 1.21996 0.88214 0.99967 1.02196 1.26665 0.76338 1.05338 0.54675 2.00000 1.86603 1.36317 1.90090 1.99921 1.99667 1.29446 1.88219 1.99922 1.91914 1.25245 1.99194 1.99921 1.61254 1.64835 1.91065 1.99921 1.80748 1.67018 1.68933 1.21867 1.05105 0.98403 0.86221 0.89694 0.92751 0.95280 0.90484 0.92560 0.92698 0.89261 0.89221 0.76370 0.89101 0.88394 0.81270 0.80195 0.79865 0.79719 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 685. 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 -0.15 -3.26 8.67 37.16 0.32 -2.93 16 2 C -0.05 -1.07 1.68 -90.62 -0.15 -1.22 16 3 C -0.18 -4.45 5.25 -27.89 -0.15 -4.60 16 4 C 0.49 16.20 7.77 36.00 0.28 16.48 16 5 O -0.69 -24.28 14.86 -20.23 -0.30 -24.58 16 6 O -0.71 -26.10 18.00 -20.23 -0.36 -26.46 16 7 C -0.14 -1.91 5.17 -27.88 -0.14 -2.06 16 8 C 0.52 6.54 7.55 -10.98 -0.08 6.46 16 9 O -0.52 -8.79 13.96 5.56 0.08 -8.71 16 10 N -0.74 -5.23 5.55 -61.47 -0.34 -5.57 16 11 C 0.16 0.77 5.80 -5.19 -0.03 0.74 16 12 C -0.05 -0.11 5.25 -104.62 -0.55 -0.66 16 13 C -0.08 0.02 9.70 -39.58 -0.38 -0.36 16 14 C -0.06 0.05 10.05 -39.58 -0.40 -0.34 16 15 C -0.11 -0.26 8.62 -39.59 -0.34 -0.60 16 16 C 0.38 2.32 4.82 -39.58 -0.19 2.13 16 17 F -0.13 -2.26 16.68 2.25 0.04 -2.22 16 18 F -0.17 -2.26 15.32 2.25 0.03 -2.23 16 19 F -0.16 -2.29 15.30 2.25 0.03 -2.26 16 20 F -0.17 -2.25 15.32 2.25 0.03 -2.22 16 21 F -0.17 -2.32 15.31 2.25 0.03 -2.28 16 22 C -0.10 -0.44 8.28 -39.58 -0.33 -0.77 16 23 H 0.08 2.23 5.94 -51.93 -0.31 1.92 16 24 H 0.05 1.11 5.95 -51.93 -0.31 0.80 16 25 H 0.03 0.56 8.14 -51.93 -0.42 0.14 16 26 H 0.08 1.82 7.77 -51.93 -0.40 1.42 16 27 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 28 H 0.05 1.23 8.14 -51.93 -0.42 0.81 16 29 H 0.09 1.03 8.14 -51.93 -0.42 0.61 16 30 H 0.09 1.09 8.14 -51.93 -0.42 0.67 16 31 H 0.40 1.77 8.46 -40.82 -0.35 1.43 16 32 H 0.09 0.53 8.09 -51.93 -0.42 0.11 16 33 H 0.10 0.43 8.09 -51.93 -0.42 0.01 16 34 H 0.17 -0.38 8.06 -52.49 -0.42 -0.80 16 35 H 0.18 -0.75 8.06 -52.48 -0.42 -1.17 16 36 H 0.18 0.35 7.40 -52.49 -0.39 -0.04 16 37 H 0.19 0.96 7.40 -52.48 -0.39 0.57 16 LS Contribution 334.84 15.07 5.05 5.05 Total: -1.00 -48.07 334.84 -3.79 -51.87 By element: Atomic # 1 Polarization: 13.28 SS G_CDS: -5.94 Total: 7.34 kcal Atomic # 6 Polarization: 14.41 SS G_CDS: -2.14 Total: 12.26 kcal Atomic # 7 Polarization: -5.23 SS G_CDS: -0.34 Total: -5.57 kcal Atomic # 8 Polarization: -59.16 SS G_CDS: -0.59 Total: -59.74 kcal Atomic # 9 Polarization: -11.38 SS G_CDS: 0.18 Total: -11.20 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -48.07 -3.79 -51.87 kcal The number of atoms in the molecule is 37 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. REAL300000721123.mol2 38 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 273.595 kcal (2) G-P(sol) polarization free energy of solvation -48.074 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.521 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.794 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.868 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.726 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.26 seconds