Wall clock time and date at job start Mon Jan 13 2020 18:34:16 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 1.21561 * 1 3 3 C 1.47721 * 120.00232 * 2 1 4 4 C 1.39287 * 120.10627 * 233.87525 * 3 2 1 5 5 C 1.39148 * 119.75658 * 180.28794 * 4 3 2 6 Xx 1.57000 * 120.01406 * 179.70022 * 5 4 3 7 6 O 1.42002 * 119.99947 * 180.02562 * 6 5 4 8 7 O 1.41996 * 119.99908 * 0.02781 * 6 5 4 9 8 C 1.39618 * 119.96742 * 359.72938 * 5 4 3 10 9 C 1.37894 * 120.22179 * 0.02562 * 9 5 4 11 10 C 1.38482 * 120.23930 * 0.02562 * 10 9 5 12 11 F 1.35106 * 119.98429 * 179.97438 * 11 10 9 13 12 N 1.34782 * 120.00091 * 179.97438 * 2 1 3 14 13 C 1.46927 * 120.63020 * 185.51466 * 13 2 1 15 14 C 1.53622 * 108.54178 * 126.37345 * 14 13 2 16 15 C 1.53045 * 109.24231 * 54.85243 * 15 14 13 17 16 C 1.50704 * 109.44754 * 178.50067 * 16 15 14 18 17 N 1.32096 * 126.53740 * 59.74571 * 17 16 15 19 18 N 1.28944 * 107.64558 * 179.87040 * 18 17 16 20 19 N 1.28783 * 108.88993 * 0.40104 * 19 18 17 21 20 N 1.28941 * 108.89350 * 359.75298 * 20 19 18 22 21 C 1.53037 * 109.53787 * 298.51374 * 16 15 14 23 22 C 1.46923 * 120.62882 * 5.79802 * 13 2 1 24 23 H 1.08007 * 120.12409 * 0.02562 * 4 3 2 25 24 H 0.96700 * 114.00307 * 180.02562 * 7 6 5 26 25 H 0.96707 * 113.99787 * 180.02562 * 8 6 5 27 26 H 1.08007 * 119.88716 * 179.97438 * 9 5 4 28 27 H 1.07996 * 119.87981 * 179.97438 * 10 9 5 29 28 H 1.08997 * 109.58311 * 246.20176 * 14 13 2 30 29 H 1.08996 * 109.58808 * 6.62770 * 14 13 2 31 30 H 1.09002 * 109.63058 * 294.86339 * 15 14 13 32 31 H 1.08993 * 109.46348 * 174.73922 * 15 14 13 33 32 H 1.08993 * 109.45739 * 58.53883 * 16 15 14 34 33 H 1.09004 * 109.49724 * 301.41297 * 22 16 15 35 34 H 1.09000 * 109.52344 * 181.33735 * 22 16 15 36 35 H 1.09001 * 109.58650 * 353.37004 * 23 13 2 37 36 H 1.09000 * 109.59113 * 113.65219 * 23 13 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 1.2156 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 2.9188 1.5291 -0.9733 5 6 3.6145 2.7342 -0.9629 6 8 5.4181 4.2488 -2.0416 7 8 4.9867 2.0474 -3.0499 8 6 3.3401 3.6894 0.0177 9 6 2.3814 3.4430 0.9777 10 6 1.6845 2.2463 0.9764 11 9 0.7466 2.0100 1.9197 12 7 1.8895 -1.1672 0.0005 13 6 3.3536 -1.1862 0.1220 14 6 3.7351 -2.1111 1.2878 15 6 3.1052 -3.4882 1.0662 16 6 3.5067 -4.4102 2.1886 17 7 3.2623 -4.2360 3.4750 18 7 3.7635 -5.2416 4.1077 19 7 4.3202 -6.0333 3.2581 20 7 4.1754 -5.5437 2.0741 21 6 1.5809 -3.3549 1.0364 22 6 1.1745 -2.4444 -0.1266 23 1 3.1290 0.7885 -1.7308 24 1 6.0699 4.3331 -2.7509 25 1 5.6745 2.3123 -3.6760 26 1 3.8812 4.6241 0.0249 27 1 2.1739 4.1856 1.7339 28 1 3.7922 -1.5601 -0.8031 29 1 3.7170 -0.1778 0.3197 30 1 3.3690 -1.6900 2.2242 31 1 4.8196 -2.2102 1.3329 32 1 3.4525 -3.8979 0.1178 33 1 1.2351 -2.9221 1.9752 34 1 1.1317 -4.3389 0.9022 35 1 0.0997 -2.2664 -0.0930 36 1 1.4371 -2.9176 -1.0728 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300020185609.mol2 37 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 18:34:16 Heat of formation + Delta-G solvation = 120.390067 kcal Electronic energy + Delta-G solvation = -27032.785707 eV Core-core repulsion = 22704.190792 eV Total energy + Delta-G solvation = -4328.594915 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.122 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -49.73102 -41.17706 -40.91864 -39.28061 -37.47044 -33.81533 -32.56240 -32.39024 -31.79927 -31.09279 -30.83891 -30.54623 -29.06923 -25.96660 -24.35966 -23.68455 -22.87303 -21.49966 -20.59543 -19.84782 -19.02655 -18.32844 -17.69766 -17.37198 -16.60676 -16.12898 -15.39053 -15.24290 -15.13274 -14.65862 -14.52287 -14.36071 -14.32605 -14.19968 -14.07016 -13.63087 -13.60123 -13.25834 -12.96787 -12.47773 -12.35738 -12.18516 -11.16088 -11.08405 -10.71037 -10.54729 -10.53173 -10.50155 -10.44072 -10.16665 -9.90673 -9.86341 -9.25226 -8.99478 -8.76247 -8.34342 -8.32956 -7.64876 -5.59772 -2.45705 -0.34542 -0.15905 1.94441 2.29559 2.60179 3.07149 3.39136 3.53318 3.72298 3.87672 4.26944 4.32089 4.55075 4.63498 4.75773 4.81096 4.86313 4.98864 5.07183 5.14900 5.18830 5.33420 5.38150 5.50059 5.59034 5.72802 5.94430 5.98344 6.11161 6.18824 6.37541 6.60753 6.66180 7.02407 7.15259 7.33717 7.51806 7.66576 8.01093 8.09958 8.61313 11.37171 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.015631 B = 0.004135 C = 0.003792 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1790.931742 B = 6770.545874 C = 7381.570988 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.513 6.513 2 C 0.565 3.435 3 C -0.119 4.119 4 C -0.054 4.054 5 C 0.296 3.704 6 O -0.660 6.660 7 O -0.645 6.645 8 C -0.061 4.061 9 C -0.115 4.115 10 C 0.164 3.836 11 F -0.097 7.097 12 N -0.591 5.591 13 C 0.099 3.901 14 C -0.120 4.120 15 C 0.031 3.969 16 C 0.058 3.942 17 N -0.385 5.385 18 N -0.199 5.199 19 N -0.199 5.199 20 N -0.391 5.391 21 C -0.120 4.120 22 C 0.113 3.887 23 H 0.185 0.815 24 H 0.336 0.664 25 H 0.339 0.661 26 H 0.185 0.815 27 H 0.185 0.815 28 H 0.081 0.919 29 H 0.079 0.921 30 H 0.075 0.925 31 H 0.077 0.923 32 H 0.077 0.923 33 H 0.075 0.925 34 H 0.076 0.924 35 H 0.095 0.905 36 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.299 20.470 -9.308 22.894 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 -0.389 6.389 2 C 0.350 3.650 3 C -0.123 4.123 4 C -0.072 4.072 5 C 0.283 3.717 6 O -0.489 6.489 7 O -0.473 6.473 8 C -0.079 4.079 9 C -0.133 4.133 10 C 0.143 3.857 11 F -0.075 7.075 12 N -0.323 5.323 13 C -0.023 4.023 14 C -0.159 4.159 15 C 0.009 3.991 16 C -0.224 4.224 17 N -0.250 5.250 18 N -0.191 5.191 19 N -0.191 5.191 20 N -0.255 5.255 21 C -0.159 4.159 22 C -0.008 4.008 23 H 0.202 0.798 24 H 0.172 0.828 25 H 0.174 0.826 26 H 0.202 0.798 27 H 0.202 0.798 28 H 0.100 0.900 29 H 0.098 0.902 30 H 0.094 0.906 31 H 0.095 0.905 32 H 0.095 0.905 33 H 0.094 0.906 34 H 0.094 0.906 35 H 0.114 0.886 36 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -5.707 19.446 -7.409 21.578 hybrid contribution 1.392 0.832 -2.008 2.582 sum -4.315 20.278 -9.418 22.771 Atomic orbital electron populations 1.90870 1.12272 1.86222 1.49512 1.17539 0.86829 0.82526 0.78107 1.19952 0.98407 0.97694 0.96297 1.21443 0.90567 0.96477 0.98752 1.28390 0.76224 0.93090 0.73973 1.93484 1.60872 1.43499 1.51030 1.93491 1.60482 1.41526 1.51836 1.21478 0.95764 1.01563 0.89068 1.21102 0.95263 0.97416 0.99517 1.17910 0.88000 0.92982 0.86787 1.91693 1.60822 1.94255 1.60710 1.48115 1.08222 1.05774 1.70166 1.22189 0.78526 1.01136 1.00473 1.21968 1.01439 0.94816 0.97639 1.18893 0.93805 0.91592 0.94811 1.25041 1.06659 0.97306 0.93410 1.74571 1.24188 1.22042 1.04165 1.77948 1.14018 1.00163 1.26975 1.77943 1.21567 1.25296 0.94271 1.74628 1.20532 1.10293 1.20023 1.21899 0.96207 0.99442 0.98370 1.21852 0.98022 0.81705 0.99216 0.79814 0.82827 0.82575 0.79832 0.79775 0.90029 0.90225 0.90579 0.90488 0.90451 0.90628 0.90554 0.88623 0.90592 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -7.99 16.26 5.31 0.09 -7.90 16 2 C 0.56 7.09 6.89 -12.38 -0.09 7.01 16 3 C -0.12 -1.11 4.62 -104.96 -0.48 -1.60 16 4 C -0.05 -0.46 7.46 -38.85 -0.29 -0.75 16 5 C 0.30 2.59 9.79 -38.73 -0.38 2.21 16 6 O -0.66 -9.22 17.23 -57.73 -0.99 -10.22 16 7 O -0.64 -9.35 17.23 -57.73 -0.99 -10.35 16 8 C -0.06 -0.34 9.74 -39.19 -0.38 -0.72 16 9 C -0.11 -0.51 10.00 -39.62 -0.40 -0.91 16 10 C 0.16 1.30 7.28 -38.82 -0.28 1.02 16 11 F -0.10 -0.99 16.63 2.25 0.04 -0.95 16 12 N -0.59 -7.33 2.97 -173.67 -0.52 -7.84 16 13 C 0.10 1.14 5.59 -3.49 -0.02 1.12 16 14 C -0.12 -1.89 5.36 -26.38 -0.14 -2.03 16 15 C 0.03 0.59 2.62 -91.73 -0.24 0.35 16 16 C 0.06 1.52 6.87 -156.72 -1.08 0.45 16 17 N -0.39 -11.13 12.43 32.44 0.40 -10.73 16 18 N -0.20 -6.24 13.47 60.35 0.81 -5.42 16 19 N -0.20 -6.26 13.47 60.35 0.81 -5.45 16 20 N -0.39 -11.49 12.43 32.44 0.40 -11.09 16 21 C -0.12 -2.00 5.34 -26.62 -0.14 -2.14 16 22 C 0.11 1.47 6.44 -3.72 -0.02 1.45 16 23 H 0.18 1.56 7.45 -52.48 -0.39 1.17 16 24 H 0.34 3.80 8.90 45.56 0.41 4.20 16 25 H 0.34 3.93 8.90 45.56 0.41 4.33 16 26 H 0.18 0.79 7.76 -52.48 -0.41 0.39 16 27 H 0.19 0.20 8.06 -52.49 -0.42 -0.22 16 28 H 0.08 0.82 8.14 -51.93 -0.42 0.40 16 29 H 0.08 0.76 5.37 -51.93 -0.28 0.48 16 30 H 0.08 1.32 8.14 -51.93 -0.42 0.90 16 31 H 0.08 1.25 8.14 -51.93 -0.42 0.83 16 32 H 0.08 1.39 8.14 -51.93 -0.42 0.96 16 33 H 0.07 1.41 8.14 -51.93 -0.42 0.98 16 34 H 0.08 1.31 8.14 -51.93 -0.42 0.88 16 35 H 0.10 1.26 7.00 -51.93 -0.36 0.90 16 36 H 0.08 0.85 8.14 -51.93 -0.42 0.42 16 LS Contribution 320.53 15.07 4.83 4.83 Total: -1.00 -39.96 320.53 -3.07 -43.03 By element: Atomic # 1 Polarization: 20.63 SS G_CDS: -4.01 Total: 16.62 kcal Atomic # 6 Polarization: 9.40 SS G_CDS: -3.94 Total: 5.46 kcal Atomic # 7 Polarization: -42.44 SS G_CDS: 1.92 Total: -40.52 kcal Atomic # 8 Polarization: -26.56 SS G_CDS: -1.90 Total: -28.47 kcal Atomic # 9 Polarization: -0.99 SS G_CDS: 0.04 Total: -0.95 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -39.96 -3.07 -43.03 kcal The number of atoms in the molecule is 36 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. REAL300020185609.mol2 37 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 163.421 kcal (2) G-P(sol) polarization free energy of solvation -39.959 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.073 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.031 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.390 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds