Wall clock time and date at job start Mon Jan 13 2020 19:06:24 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09005 * 109.47091 * 269.99803 * 4 2 1 6 6 C 1.53001 * 109.47219 * 29.99449 * 4 2 1 7 7 C 1.53003 * 109.47395 * 180.02562 * 6 4 2 8 8 C 1.53000 * 109.46752 * 300.00470 * 7 6 4 9 9 C 1.52994 * 109.47601 * 59.99912 * 8 7 6 10 10 H 1.09005 * 109.47008 * 60.00018 * 9 8 7 11 11 C 1.50699 * 109.47290 * 179.97438 * 9 8 7 12 12 O 1.21279 * 120.00256 * 119.99957 * 11 9 8 13 13 N 1.34779 * 120.00001 * 299.99558 * 11 9 8 14 14 C 1.46494 * 119.99910 * 180.02562 * 13 11 9 15 15 C 1.50702 * 109.47103 * 180.02562 * 14 13 11 16 16 C 1.38215 * 119.99863 * 270.27508 * 15 14 13 17 17 C 1.38256 * 119.99948 * 179.97438 * 16 15 14 18 18 C 1.38208 * 120.00151 * 359.97438 * 17 16 15 19 19 C 1.38255 * 120.00408 * 359.97438 * 18 17 16 20 Xx 1.80996 * 120.00538 * 179.97438 * 19 18 17 21 20 F 9.67873 * 148.16174 * 307.08348 * 7 1 2 22 21 F 1.61004 * 89.99756 * 314.99593 * 20 19 18 23 22 F 1.60994 * 90.00196 * 134.99621 * 20 19 18 24 23 F 1.61004 * 89.99984 * 44.99735 * 20 19 18 25 24 F 1.61004 * 90.00016 * 224.99735 * 20 19 18 26 25 C 1.38217 * 119.99321 * 359.81254 * 19 18 17 27 26 C 1.52999 * 109.47505 * 149.99956 * 4 2 1 28 27 H 1.08998 * 109.47297 * 300.00853 * 6 4 2 29 28 H 1.09003 * 109.46523 * 60.00640 * 6 4 2 30 29 H 1.09002 * 109.46875 * 59.99842 * 7 6 4 31 30 H 1.08994 * 109.47230 * 180.02562 * 7 6 4 32 31 H 1.09003 * 109.46689 * 179.97438 * 8 7 6 33 32 H 1.09000 * 109.47435 * 299.99368 * 8 7 6 34 33 H 0.97005 * 119.99573 * 0.02562 * 13 11 9 35 34 H 1.09000 * 109.47568 * 299.99988 * 14 13 11 36 35 H 1.09000 * 109.47533 * 60.00693 * 14 13 11 37 36 H 1.08003 * 119.99894 * 359.97438 * 16 15 14 38 37 H 1.08008 * 119.99877 * 179.97438 * 17 16 15 39 38 H 1.08007 * 120.00097 * 179.97438 * 18 17 16 40 39 H 1.08008 * 119.99758 * 180.02562 * 26 19 18 41 40 H 1.09002 * 109.46815 * 299.99480 * 27 4 2 42 41 H 1.08994 * 109.47143 * 59.99836 * 27 4 2 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 1.9728 -1.3050 0.0061 5 1 2.1545 -1.6148 1.0353 6 6 1.1460 -2.3748 -0.7100 7 6 1.9108 -3.6999 -0.7032 8 6 3.2479 -3.5206 -1.4250 9 6 4.0747 -2.4509 -0.7089 10 1 4.2561 -2.7605 0.3204 11 6 5.3919 -2.2748 -1.4195 12 8 5.6899 -1.1957 -1.8858 13 7 6.2390 -3.3166 -1.5367 14 6 7.5197 -3.1453 -2.2269 15 6 8.2725 -4.4508 -2.2203 16 6 9.1310 -4.7482 -1.1787 17 6 9.8212 -5.9461 -1.1724 18 6 9.6524 -6.8465 -2.2073 19 6 8.7929 -6.5496 -3.2487 20 9 8.3766 -8.7746 -5.8138 21 9 10.1659 -7.9472 -4.6732 22 9 6.9788 -7.5094 -4.5355 23 9 8.4532 -8.9303 -3.5398 24 9 8.6915 -6.5263 -5.6689 25 6 8.0995 -5.3539 -3.2528 26 6 3.3097 -1.1254 -0.7160 27 1 0.1936 -2.5027 -0.1956 28 1 0.9644 -2.0650 -1.7391 29 1 2.0922 -4.0094 0.3261 30 1 1.3220 -4.4619 -1.2137 31 1 3.7930 -4.4646 -1.4197 32 1 3.0666 -3.2111 -2.4543 33 1 6.0005 -4.1799 -1.1639 34 1 7.3391 -2.8357 -3.2563 35 1 8.1086 -2.3834 -1.7163 36 1 9.2626 -4.0448 -0.3698 37 1 10.4924 -6.1783 -0.3586 38 1 10.1920 -7.7821 -2.2025 39 1 7.4277 -5.1221 -4.0661 40 1 3.1279 -0.8157 -1.7451 41 1 3.8987 -0.3633 -0.2058 RHF calculation, no. of doubly occupied orbitals= 68 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. 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 REAL300000721131.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 19:06:24 Heat of formation + Delta-G solvation = 214.374027 kcal Electronic energy + Delta-G solvation = -33755.488048 eV Core-core repulsion = 28030.341388 eV Total energy + Delta-G solvation = -5725.146660 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 6.10 seconds Orbital eigenvalues (eV) -43.62435 -43.57916 -42.99999 -42.73479 -42.63786 -41.02924 -39.98347 -37.93971 -35.99043 -35.50237 -32.63199 -32.19333 -32.09367 -30.51663 -30.02289 -27.12699 -23.78096 -23.34716 -22.63272 -22.01725 -20.60139 -19.50064 -18.14360 -17.78638 -16.90743 -16.66984 -16.37686 -15.55818 -15.27815 -14.76105 -14.64840 -14.45435 -14.31817 -14.16998 -14.02718 -14.00156 -13.87046 -13.74439 -13.49068 -13.44073 -13.26618 -13.13428 -13.08785 -13.01428 -12.70758 -12.59408 -12.53961 -12.51801 -12.39848 -12.24042 -12.21048 -11.82442 -11.53205 -11.40497 -11.19869 -10.84370 -10.59224 -10.50802 -10.42579 -10.24115 -10.13653 -9.94024 -9.61042 -9.43658 -9.32316 -7.49272 -7.38982 -6.86700 -4.27794 -3.92713 -2.59793 -0.35738 -0.24920 2.09664 2.63641 2.97164 3.14016 3.31276 3.63317 3.74474 3.81582 4.14118 4.53876 4.63666 4.71483 4.86421 4.94223 4.99346 5.04046 5.09629 5.19251 5.27971 5.46520 5.52714 5.60076 5.82874 5.90638 6.01087 6.07029 6.14089 6.16976 6.37732 6.50222 6.61609 6.80786 6.97133 7.12048 7.23652 7.29590 7.36099 8.14800 10.68930 11.07591 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.017167 B = 0.002319 C = 0.002188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1630.668995 B =12073.703045 C =12796.205840 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.495 3.505 3 O -0.698 6.698 4 C -0.154 4.154 5 H 0.061 0.939 6 C -0.096 4.096 7 C -0.117 4.117 8 C -0.106 4.106 9 C -0.106 4.106 10 H 0.094 0.906 11 C 0.522 3.478 12 O -0.522 6.522 13 N -0.740 5.740 14 C 0.159 3.841 15 C -0.053 4.053 16 C -0.083 4.083 17 C -0.066 4.066 18 C -0.105 4.105 19 C 0.364 3.636 20 F -0.008 7.008 21 F -0.127 7.127 22 F -0.173 7.173 23 F -0.240 7.240 24 F -0.223 7.223 25 C -0.097 4.097 26 C -0.070 4.070 27 H 0.067 0.933 28 H 0.054 0.946 29 H 0.059 0.941 30 H 0.059 0.941 31 H 0.056 0.944 32 H 0.066 0.934 33 H 0.402 0.598 34 H 0.090 0.910 35 H 0.097 0.903 36 H 0.167 0.833 37 H 0.178 0.822 38 H 0.177 0.823 39 H 0.180 0.820 40 H 0.061 0.939 41 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.017 -19.764 -0.907 31.894 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 -0.617 6.617 2 C 0.330 3.670 3 O -0.614 6.614 4 C -0.175 4.175 5 H 0.079 0.921 6 C -0.133 4.133 7 C -0.155 4.155 8 C -0.144 4.144 9 C -0.127 4.127 10 H 0.112 0.888 11 C 0.309 3.691 12 O -0.396 6.396 13 N -0.395 5.395 14 C 0.036 3.964 15 C -0.053 4.053 16 C -0.101 4.101 17 C -0.084 4.084 18 C -0.123 4.123 19 C 0.356 3.644 20 F -0.008 7.008 21 F -0.126 7.126 22 F -0.171 7.171 23 F -0.237 7.237 24 F -0.220 7.220 25 C -0.115 4.115 26 C -0.108 4.108 27 H 0.085 0.915 28 H 0.073 0.927 29 H 0.077 0.923 30 H 0.078 0.922 31 H 0.075 0.925 32 H 0.085 0.915 33 H 0.237 0.763 34 H 0.108 0.892 35 H 0.115 0.885 36 H 0.185 0.815 37 H 0.195 0.805 38 H 0.195 0.805 39 H 0.198 0.802 40 H 0.080 0.920 41 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 25.012 -18.563 -1.258 31.173 hybrid contribution 0.023 -1.843 -0.908 2.054 sum 25.036 -20.405 -2.165 32.370 Atomic orbital electron populations 1.90603 1.18073 1.90487 1.62571 1.18170 0.86201 0.86254 0.76335 1.90619 1.74032 1.34516 1.62230 1.22260 0.95782 1.01360 0.98071 0.92052 1.21280 0.98555 0.92663 1.00839 1.21595 0.95310 0.98689 0.99870 1.21517 0.96499 0.96321 1.00041 1.21538 0.91112 1.00365 0.99666 0.88752 1.21106 0.85570 0.83206 0.79181 1.90742 1.76073 1.25804 1.46989 1.46155 1.18380 1.14541 1.60440 1.20266 0.84850 0.90845 1.00465 1.20120 0.98526 0.95190 0.91507 1.21827 0.93191 0.97123 0.97932 1.21455 0.99988 0.91380 0.95571 1.21923 0.97622 1.04053 0.88657 1.26617 1.00748 0.71160 0.65832 1.99967 1.79976 1.65150 1.55665 1.99956 1.98884 1.53024 1.60719 1.99917 1.80318 1.72005 1.64848 1.99926 1.69351 1.78754 1.75647 1.99928 1.72088 1.71069 1.78879 1.21762 1.00052 0.88453 1.01200 1.21086 0.95199 0.92694 1.01777 0.91462 0.92722 0.92257 0.92247 0.92514 0.91523 0.76313 0.89202 0.88481 0.81524 0.80487 0.80533 0.80248 0.92023 0.90904 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 -0.70 -25.23 17.07 -20.23 -0.35 -25.57 16 2 C 0.49 16.36 7.55 36.00 0.27 16.64 16 3 O -0.70 -25.33 17.08 -20.23 -0.35 -25.67 16 4 C -0.15 -3.76 2.65 -91.77 -0.24 -4.00 16 5 H 0.06 1.40 8.14 -51.93 -0.42 0.98 16 6 C -0.10 -2.00 4.80 -26.73 -0.13 -2.13 16 7 C -0.12 -1.74 5.92 -26.73 -0.16 -1.90 16 8 C -0.11 -1.39 5.10 -26.73 -0.14 -1.52 16 9 C -0.11 -1.56 2.53 -91.75 -0.23 -1.79 16 10 H 0.09 1.20 8.14 -51.93 -0.42 0.78 16 11 C 0.52 7.02 7.15 -10.98 -0.08 6.95 16 12 O -0.52 -9.37 15.98 5.56 0.09 -9.28 16 13 N -0.74 -5.82 5.44 -61.48 -0.33 -6.16 16 14 C 0.16 0.89 5.80 -5.20 -0.03 0.86 16 15 C -0.05 -0.17 5.25 -104.62 -0.55 -0.71 16 16 C -0.08 -0.05 9.70 -39.58 -0.38 -0.43 16 17 C -0.07 0.01 10.05 -39.59 -0.40 -0.39 16 18 C -0.10 -0.32 8.62 -39.59 -0.34 -0.67 16 19 C 0.36 2.45 4.82 -39.58 -0.19 2.26 16 20 F -0.01 -0.12 16.67 2.25 0.04 -0.08 16 21 F -0.13 -1.52 15.31 2.25 0.03 -1.49 16 22 F -0.17 -2.41 15.31 2.25 0.03 -2.37 16 23 F -0.24 -3.17 15.32 2.25 0.03 -3.13 16 24 F -0.22 -3.06 15.31 2.25 0.03 -3.02 16 25 C -0.10 -0.51 8.28 -39.58 -0.33 -0.84 16 26 C -0.07 -1.50 3.38 -26.71 -0.09 -1.59 16 27 H 0.07 1.50 7.85 -51.93 -0.41 1.09 16 28 H 0.05 1.20 8.14 -51.93 -0.42 0.78 16 29 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 30 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 31 H 0.06 0.54 7.56 -51.93 -0.39 0.15 16 32 H 0.07 0.95 8.14 -51.93 -0.42 0.52 16 33 H 0.40 2.19 7.88 -40.82 -0.32 1.86 16 34 H 0.09 0.60 8.09 -51.93 -0.42 0.18 16 35 H 0.10 0.50 8.09 -51.93 -0.42 0.08 16 36 H 0.17 -0.24 8.06 -52.48 -0.42 -0.67 16 37 H 0.18 -0.60 8.06 -52.48 -0.42 -1.02 16 38 H 0.18 0.44 7.40 -52.48 -0.39 0.05 16 39 H 0.18 1.10 7.40 -52.48 -0.39 0.71 16 40 H 0.06 1.45 8.10 -51.93 -0.42 1.03 16 41 H 0.07 1.73 7.81 -51.93 -0.41 1.33 16 LS Contribution 360.24 15.07 5.43 5.43 Total: -1.00 -46.73 360.24 -5.30 -52.03 By element: Atomic # 1 Polarization: 15.54 SS G_CDS: -6.95 Total: 8.59 kcal Atomic # 6 Polarization: 13.75 SS G_CDS: -3.02 Total: 10.73 kcal Atomic # 7 Polarization: -5.82 SS G_CDS: -0.33 Total: -6.16 kcal Atomic # 8 Polarization: -59.93 SS G_CDS: -0.60 Total: -60.53 kcal Atomic # 9 Polarization: -10.27 SS G_CDS: 0.18 Total: -10.10 kcal Total LS contribution 5.43 Total: 5.43 kcal Total: -46.73 -5.30 -52.03 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. REAL300000721131.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 266.404 kcal (2) G-P(sol) polarization free energy of solvation -46.735 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.669 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.295 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.030 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.374 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.10 seconds