Wall clock time and date at job start Mon Jan 13 2020 18:54:05 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 1.21566 * 1 3 3 C 1.47715 * 119.99814 * 2 1 4 4 C 1.39284 * 120.10894 * 220.61105 * 3 2 1 5 5 C 1.39142 * 119.76131 * 180.02562 * 4 3 2 6 Xx 1.57003 * 120.01700 * 179.97438 * 5 4 3 7 6 O 1.42004 * 119.99835 * 0.02562 * 6 5 4 8 7 O 1.41997 * 120.00136 * 179.97438 * 6 5 4 9 8 C 1.39617 * 119.96933 * 0.25494 * 5 4 3 10 9 C 1.37900 * 120.21647 * 359.48832 * 9 5 4 11 10 C 1.38481 * 120.24215 * 0.51431 * 10 9 5 12 11 F 1.35106 * 119.98642 * 179.76527 * 11 10 9 13 12 N 1.34772 * 119.99882 * 180.02562 * 2 1 3 14 13 C 1.46925 * 120.63023 * 184.96815 * 13 2 1 15 14 C 1.53624 * 108.54574 * 126.36573 * 14 13 2 16 15 C 1.53042 * 109.24212 * 54.85676 * 15 14 13 17 16 C 1.53049 * 109.53413 * 298.51133 * 16 15 14 18 17 C 1.46926 * 120.63136 * 5.24249 * 13 2 1 19 18 C 1.53002 * 109.58632 * 353.37513 * 18 13 2 20 19 C 1.50702 * 109.47070 * 79.86102 * 19 18 13 21 20 N 1.32098 * 126.53440 * 261.76973 * 20 19 18 22 21 N 1.28945 * 107.64158 * 179.87459 * 21 20 19 23 22 N 1.28784 * 108.89001 * 0.39502 * 22 21 20 24 23 N 1.28942 * 108.89489 * 359.75192 * 23 22 21 25 24 H 1.08007 * 120.11641 * 0.02562 * 4 3 2 26 25 H 0.96693 * 113.99825 * 180.02562 * 7 6 5 27 26 H 0.96696 * 114.00090 * 179.97438 * 8 6 5 28 27 H 1.08001 * 119.89222 * 179.74879 * 9 5 4 29 28 H 1.08000 * 119.87843 * 180.25562 * 10 9 5 30 29 H 1.09003 * 109.58137 * 246.20103 * 14 13 2 31 30 H 1.09003 * 109.58887 * 6.62408 * 14 13 2 32 31 H 1.08997 * 109.63431 * 294.86751 * 15 14 13 33 32 H 1.08998 * 109.43260 * 174.72123 * 15 14 13 34 33 H 1.08997 * 109.45916 * 178.49153 * 16 15 14 35 34 H 1.09000 * 109.45012 * 58.51854 * 16 15 14 36 35 H 1.08998 * 109.49562 * 301.41264 * 17 16 15 37 36 H 1.09004 * 109.51731 * 181.33387 * 17 16 15 38 37 H 1.08998 * 109.58417 * 113.79947 * 18 13 2 39 38 H 1.08995 * 109.47006 * 199.86300 * 19 18 13 40 39 H 1.09003 * 109.47072 * 319.86220 * 19 18 13 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 1.2157 0.0000 0.0000 3 6 1.9542 1.2793 0.0000 4 6 3.0957 1.4271 -0.7843 5 6 3.7861 2.6351 -0.7784 6 8 5.5340 1.7316 -2.4635 7 8 5.7779 4.0412 -1.6538 8 6 3.3365 3.6915 0.0161 9 6 2.2033 3.5457 0.7882 10 6 1.5093 2.3473 0.7891 11 9 0.4023 2.2087 1.5511 12 7 1.8895 -1.1672 -0.0005 13 6 3.3545 -1.1858 0.1090 14 6 3.7457 -2.1060 1.2753 15 6 3.1141 -3.4839 1.0643 16 6 1.5895 -3.3507 1.0467 17 6 1.1735 -2.4449 -0.1166 18 6 -0.3348 -2.1948 -0.0579 19 6 -0.8187 -1.7239 -1.4051 20 7 -1.0367 -0.4729 -1.7692 21 7 -1.4395 -0.4869 -2.9941 22 7 -1.4878 -1.7071 -3.4032 23 7 -1.1113 -2.4838 -2.4453 24 1 3.4437 0.6069 -1.3948 25 1 6.3330 1.9323 -2.9697 26 1 6.5569 4.0521 -2.2266 27 1 3.8757 4.6272 0.0229 28 1 1.8580 4.3678 1.3976 29 1 3.7854 -1.5633 -0.8184 30 1 3.7196 -0.1766 0.2997 31 1 3.3874 -1.6813 2.2129 32 1 4.8306 -2.2048 1.3111 33 1 3.4112 -4.1477 1.8761 34 1 3.4534 -3.8972 0.1145 35 1 1.2516 -2.9142 1.9865 36 1 1.1393 -4.3353 0.9201 37 1 1.4302 -2.9230 -1.0619 38 1 -0.8463 -3.1196 0.2091 39 1 -0.5478 -1.4324 0.6915 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300020214014.mol2 40 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 18:54:05 Heat of formation + Delta-G solvation = 173.331550 kcal Electronic energy + Delta-G solvation = -30515.999177 eV Core-core repulsion = 26034.162357 eV Total energy + Delta-G solvation = -4481.836819 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.138 amu Computer time = 1.26 seconds Orbital eigenvalues (eV) -49.36489 -41.09239 -40.54536 -39.14608 -37.14640 -33.86657 -32.79534 -32.12460 -31.61469 -31.46935 -30.68940 -30.23463 -29.61069 -26.70065 -24.97983 -24.05799 -23.46633 -21.97344 -21.00724 -20.45244 -19.33446 -19.10913 -17.99294 -17.18704 -16.94791 -16.18372 -15.61411 -15.15812 -15.08307 -14.94433 -14.60048 -14.36563 -14.28009 -14.04131 -13.97433 -13.79358 -13.70648 -13.38054 -13.18130 -12.85359 -12.59334 -12.26759 -11.98602 -11.97911 -11.45497 -11.08552 -10.82184 -10.71253 -10.54666 -10.27420 -10.16411 -9.95025 -9.77520 -9.60099 -9.05083 -8.75636 -8.53290 -8.30088 -8.03215 -7.82941 -7.34405 -5.35436 -2.17982 -0.02015 0.13653 2.33660 2.91603 3.09384 3.42654 3.67520 3.86488 4.04518 4.21193 4.52268 4.63317 4.68476 4.80045 4.82135 4.90046 4.98108 5.09327 5.11924 5.18108 5.28757 5.36225 5.38230 5.55295 5.69668 5.72335 5.76491 5.84578 5.93369 6.00081 6.10650 6.19907 6.22202 6.43564 6.66210 6.94092 7.40496 7.54239 7.58775 7.84024 8.24804 8.39127 8.52115 8.97215 11.66873 Molecular weight = 321.14amu Principal moments of inertia in cm(-1) A = 0.010962 B = 0.005716 C = 0.005064 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2553.592795 B = 4897.067497 C = 5527.494829 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.403 6.403 2 C 0.532 3.468 3 C -0.104 4.104 4 C -0.060 4.060 5 C 0.299 3.701 6 O -0.650 6.650 7 O -0.675 6.675 8 C -0.067 4.067 9 C -0.119 4.119 10 C 0.166 3.834 11 F -0.095 7.095 12 N -0.604 5.604 13 C 0.096 3.904 14 C -0.132 4.132 15 C -0.120 4.120 16 C -0.129 4.129 17 C 0.163 3.837 18 C -0.017 4.017 19 C 0.062 3.938 20 N -0.349 5.349 21 N -0.216 5.216 22 N -0.208 5.208 23 N -0.401 5.401 24 H 0.183 0.817 25 H 0.335 0.665 26 H 0.332 0.668 27 H 0.183 0.817 28 H 0.183 0.817 29 H 0.072 0.928 30 H 0.082 0.918 31 H 0.068 0.932 32 H 0.074 0.926 33 H 0.065 0.935 34 H 0.065 0.935 35 H 0.068 0.932 36 H 0.077 0.923 37 H 0.074 0.926 38 H 0.058 0.942 39 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.107 4.209 15.259 20.551 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 -0.270 6.270 2 C 0.315 3.685 3 C -0.108 4.108 4 C -0.078 4.078 5 C 0.287 3.713 6 O -0.479 6.479 7 O -0.503 6.503 8 C -0.085 4.085 9 C -0.137 4.137 10 C 0.145 3.855 11 F -0.072 7.072 12 N -0.341 5.341 13 C -0.027 4.027 14 C -0.170 4.170 15 C -0.157 4.157 16 C -0.167 4.167 17 C 0.060 3.940 18 C -0.057 4.057 19 C -0.220 4.220 20 N -0.214 5.214 21 N -0.208 5.208 22 N -0.199 5.199 23 N -0.266 5.266 24 H 0.200 0.800 25 H 0.170 0.830 26 H 0.167 0.833 27 H 0.200 0.800 28 H 0.200 0.800 29 H 0.090 0.910 30 H 0.100 0.900 31 H 0.086 0.914 32 H 0.092 0.908 33 H 0.083 0.917 34 H 0.083 0.917 35 H 0.086 0.914 36 H 0.096 0.904 37 H 0.092 0.908 38 H 0.077 0.923 39 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges 10.739 4.383 15.119 19.055 hybrid contribution 2.163 -0.059 -0.704 2.276 sum 12.902 4.324 14.415 19.823 Atomic orbital electron populations 1.91187 1.10494 1.83979 1.41328 1.17675 0.87499 0.82089 0.81246 1.20519 0.93629 0.98006 0.98672 1.21731 0.90351 0.97734 0.98021 1.28473 0.64182 0.93418 0.85201 1.93519 1.47433 1.38341 1.68632 1.93497 1.47576 1.41376 1.67890 1.21411 0.94222 1.00615 0.92246 1.21059 0.93240 0.98001 1.01408 1.17901 0.84357 0.92827 0.90405 1.91681 1.48183 1.95874 1.71490 1.47730 1.06427 1.05649 1.74284 1.22137 0.80540 1.00777 0.99267 1.21976 1.00620 0.96018 0.98377 1.21524 0.95558 0.96501 1.02141 1.22007 0.95705 1.00107 0.98926 1.21355 0.92863 0.81822 0.97993 1.20156 0.90877 1.00526 0.94144 1.24966 1.10539 0.89174 0.97310 1.74751 1.18585 1.21738 1.06284 1.77993 1.20607 1.16582 1.05575 1.77889 1.21199 0.97254 1.23556 1.74573 1.20682 1.31783 0.99580 0.79983 0.82969 0.83293 0.80036 0.79999 0.90980 0.90025 0.91350 0.90781 0.91673 0.91661 0.91356 0.90413 0.90788 0.92318 0.87127 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.40 -8.94 8.25 5.31 0.04 -8.89 16 2 C 0.53 9.48 6.80 -12.39 -0.08 9.39 16 3 C -0.10 -1.45 5.14 -104.96 -0.54 -1.99 16 4 C -0.06 -0.79 7.06 -38.86 -0.27 -1.07 16 5 C 0.30 3.75 9.79 -38.73 -0.38 3.37 16 6 O -0.65 -11.64 17.23 -57.73 -0.99 -12.64 16 7 O -0.67 -11.36 17.23 -57.73 -0.99 -12.36 16 8 C -0.07 -0.59 9.74 -39.19 -0.38 -0.97 16 9 C -0.12 -0.90 10.00 -39.62 -0.40 -1.30 16 10 C 0.17 1.93 7.25 -38.81 -0.28 1.65 16 11 F -0.09 -1.27 16.25 2.25 0.04 -1.23 16 12 N -0.60 -9.53 2.97 -166.11 -0.49 -10.02 16 13 C 0.10 1.13 4.93 -3.49 -0.02 1.12 16 14 C -0.13 -1.25 6.10 -26.39 -0.16 -1.41 16 15 C -0.12 -1.21 5.88 -26.68 -0.16 -1.36 16 16 C -0.13 -1.60 5.28 -26.61 -0.14 -1.74 16 17 C 0.16 2.79 2.89 -67.60 -0.20 2.59 16 18 C -0.02 -0.36 4.90 -27.88 -0.14 -0.49 16 19 C 0.06 1.74 6.81 -156.73 -1.07 0.67 16 20 N -0.35 -10.62 9.22 32.44 0.30 -10.32 16 21 N -0.22 -7.09 13.47 60.35 0.81 -6.27 16 22 N -0.21 -6.84 13.47 60.35 0.81 -6.02 16 23 N -0.40 -12.38 12.43 32.44 0.40 -11.97 16 24 H 0.18 2.59 6.27 -52.48 -0.33 2.26 16 25 H 0.34 4.91 8.90 45.56 0.41 5.31 16 26 H 0.33 4.66 8.90 45.56 0.41 5.07 16 27 H 0.18 1.31 7.76 -52.49 -0.41 0.90 16 28 H 0.18 0.69 8.06 -52.49 -0.42 0.27 16 29 H 0.07 0.87 8.12 -51.93 -0.42 0.45 16 30 H 0.08 0.86 4.69 -51.93 -0.24 0.62 16 31 H 0.07 0.63 8.14 -51.93 -0.42 0.20 16 32 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 33 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 34 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 35 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 36 H 0.08 0.92 8.14 -51.93 -0.42 0.49 16 37 H 0.07 1.44 7.99 -51.93 -0.42 1.03 16 38 H 0.06 1.17 8.00 -51.93 -0.42 0.75 16 39 H 0.11 2.36 5.44 -54.50 -0.30 2.07 16 LS Contribution 326.08 15.07 4.91 4.91 Total: -1.00 -41.98 326.08 -4.05 -46.02 By element: Atomic # 1 Polarization: 25.02 SS G_CDS: -4.68 Total: 20.35 kcal Atomic # 6 Polarization: 12.66 SS G_CDS: -4.21 Total: 8.45 kcal Atomic # 7 Polarization: -46.45 SS G_CDS: 1.84 Total: -44.61 kcal Atomic # 8 Polarization: -31.94 SS G_CDS: -1.95 Total: -33.89 kcal Atomic # 9 Polarization: -1.27 SS G_CDS: 0.04 Total: -1.23 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -41.98 -4.05 -46.02 kcal The number of atoms in the molecule is 39 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. REAL300020214014.mol2 40 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 219.356 kcal (2) G-P(sol) polarization free energy of solvation -41.975 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.381 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.049 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.025 kcal (6) G-S(sol) free energy of system = (1) + (5) 173.332 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds