Wall clock time and date at job start Thu Jan 16 2020 23:55:50 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= 0 * 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 1.21915 * 1 3 3 O 1.21927 * 119.99844 * 2 1 4 4 C 1.50698 * 120.00273 * 180.02562 * 2 1 3 5 5 N 1.46902 * 109.46939 * 349.99815 * 4 2 1 6 6 H 1.00897 * 109.46879 * 55.00314 * 5 4 2 7 7 H 1.00898 * 109.46931 * 174.99662 * 5 4 2 8 8 C 1.46893 * 109.47314 * 294.99837 * 5 4 2 9 9 C 1.50690 * 109.47388 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.88218 * 269.72406 * 9 8 5 11 11 C 1.37973 * 120.12282 * 179.76121 * 10 9 8 12 12 C 1.39384 * 119.87866 * 0.53889 * 11 10 9 13 Xx 1.57001 * 120.12425 * 179.70110 * 12 11 10 14 13 O 1.41997 * 120.00355 * 180.02562 * 13 12 11 15 14 O 1.42006 * 119.99694 * 0.02562 * 13 12 11 16 15 C 1.39394 * 119.75904 * 359.71916 * 12 11 10 17 16 C 1.37976 * 119.87066 * 359.97438 * 16 12 11 18 17 C 1.50708 * 109.47329 * 109.99904 * 4 2 1 19 18 C 1.38172 * 120.01060 * 264.95703 * 18 4 2 20 19 C 1.38270 * 120.02638 * 180.02562 * 19 18 4 21 20 C 1.38225 * 120.04716 * 0.02562 * 20 19 18 22 21 C 1.38214 * 120.02588 * 0.02562 * 21 20 19 23 22 C 1.38440 * 119.97864 * 359.97438 * 22 21 20 24 23 F 1.35102 * 120.02698 * 180.02562 * 23 22 21 25 24 H 1.08998 * 109.47179 * 230.00023 * 4 2 1 26 25 H 1.09000 * 109.47547 * 300.00579 * 8 5 4 27 26 H 1.09008 * 109.46733 * 59.99878 * 8 5 4 28 27 H 1.08006 * 119.93492 * 0.02562 * 10 9 8 29 28 H 1.08004 * 120.05763 * 180.23972 * 11 10 9 30 29 H 0.96701 * 113.99914 * 180.02562 * 14 13 12 31 30 H 0.96697 * 113.99736 * 180.02562 * 15 13 12 32 31 H 1.07991 * 120.05919 * 180.02562 * 16 12 11 33 32 H 1.08002 * 119.93326 * 179.97438 * 17 16 12 34 33 H 1.08003 * 119.99070 * 0.02562 * 19 18 4 35 34 H 1.07993 * 119.97440 * 180.27441 * 20 19 18 36 35 H 1.07998 * 119.98129 * 179.97438 * 21 20 19 37 36 H 1.08001 * 120.01051 * 179.97438 * 22 21 20 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 1.9727 -1.3050 -0.0006 5 7 1.0363 -2.4112 0.2395 6 1 0.2925 -2.3759 -0.4413 7 1 1.5256 -3.2898 0.1576 8 6 0.4707 -2.2897 1.5897 9 6 -0.4903 -3.4241 1.8357 10 6 -1.8287 -3.2750 1.5176 11 6 -2.7120 -4.3121 1.7362 12 6 -2.2561 -5.5077 2.2890 13 8 -2.7904 -7.9057 3.1105 14 8 -4.6305 -6.5408 2.2160 15 6 -0.9077 -5.6505 2.6126 16 6 -0.0321 -4.6091 2.3838 17 6 2.6448 -1.4965 -1.3359 18 6 2.0222 -2.2361 -2.3231 19 6 2.6388 -2.4124 -3.5481 20 6 3.8786 -1.8497 -3.7864 21 6 4.5036 -1.1104 -2.7999 22 6 3.8873 -0.9332 -1.5730 23 9 4.4972 -0.2103 -0.6082 24 1 2.7264 -1.2897 0.7866 25 1 1.2743 -2.3278 2.3251 26 1 -0.0579 -1.3405 1.6781 27 1 -2.1817 -2.3466 1.0934 28 1 -3.7557 -4.1960 1.4839 29 1 -3.4794 -8.5733 3.2312 30 1 -5.1684 -7.3204 2.4110 31 1 -0.5492 -6.5748 3.0407 32 1 1.0127 -4.7185 2.6345 33 1 1.0537 -2.6766 -2.1380 34 1 2.1495 -2.9869 -4.3207 35 1 4.3594 -1.9884 -4.7434 36 1 5.4725 -0.6711 -2.9862 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=0 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 REAL300018345594.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:55:50 Heat of formation + Delta-G solvation = 81.286954 kcal Electronic energy + Delta-G solvation = -24685.448827 eV Core-core repulsion = 20595.599225 eV Total energy + Delta-G solvation = -4089.849603 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.117 amu Computer time = 4.50 seconds Orbital eigenvalues (eV) -49.96235 -43.06536 -41.23268 -39.78078 -38.58280 -34.77922 -34.45676 -33.38111 -33.18294 -32.60225 -32.47189 -31.90105 -28.58580 -27.56649 -24.90946 -24.10838 -23.80527 -23.10171 -21.51005 -19.95276 -19.74830 -18.54794 -18.24717 -17.43641 -17.36593 -17.25588 -16.84561 -16.82759 -16.64487 -15.88445 -15.77610 -15.69045 -15.63116 -15.35353 -15.09940 -15.04258 -14.81475 -14.39332 -14.30075 -14.21289 -13.90822 -13.61751 -13.22290 -12.95288 -12.46783 -11.45057 -11.29996 -11.25952 -11.23442 -10.69760 -10.11918 -10.07474 -9.98622 -9.84290 -9.43949 -6.40545 -3.26864 -1.33521 -0.93839 -0.32926 -0.14845 0.35623 1.36648 1.85051 2.10266 2.23605 2.42144 2.49811 2.55190 2.70643 2.84398 2.86226 2.93030 3.05693 3.18781 3.38869 3.42452 3.56728 3.62941 3.73915 3.80343 3.83301 3.86914 3.91496 3.95728 4.03899 4.13424 4.34506 4.36085 4.44814 4.64561 4.74526 4.86752 5.05577 5.51109 6.35377 6.54046 8.10783 8.37719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.499 3.501 3 O -0.616 6.616 4 C -0.005 4.005 5 N -0.482 5.482 6 H 0.428 0.572 7 H 0.411 0.589 8 C 0.041 3.959 9 C -0.142 4.142 10 C -0.043 4.043 11 C -0.107 4.107 12 C 0.328 3.672 13 O -0.655 6.655 14 O -0.647 6.647 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.139 4.139 18 C -0.106 4.106 19 C -0.119 4.119 20 C -0.079 4.079 21 C -0.145 4.145 22 C 0.140 3.860 23 F -0.119 7.119 24 H 0.144 0.856 25 H 0.138 0.862 26 H 0.168 0.832 27 H 0.180 0.820 28 H 0.180 0.820 29 H 0.341 0.659 30 H 0.342 0.658 31 H 0.178 0.822 32 H 0.170 0.830 33 H 0.124 0.876 34 H 0.138 0.862 35 H 0.140 0.860 36 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.623 -8.998 -1.327 10.203 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 -0.582 6.582 2 C 0.328 3.672 3 O -0.523 6.523 4 C -0.111 4.111 5 N 0.026 4.974 6 H 0.263 0.737 7 H 0.241 0.759 8 C -0.081 4.081 9 C -0.142 4.142 10 C -0.061 4.061 11 C -0.124 4.124 12 C 0.316 3.684 13 O -0.484 6.484 14 O -0.476 6.476 15 C -0.127 4.127 16 C -0.074 4.074 17 C -0.141 4.141 18 C -0.124 4.124 19 C -0.137 4.137 20 C -0.097 4.097 21 C -0.164 4.164 22 C 0.119 3.881 23 F -0.097 7.097 24 H 0.161 0.839 25 H 0.156 0.844 26 H 0.185 0.815 27 H 0.197 0.803 28 H 0.197 0.803 29 H 0.177 0.823 30 H 0.178 0.822 31 H 0.195 0.805 32 H 0.187 0.813 33 H 0.142 0.858 34 H 0.156 0.844 35 H 0.158 0.842 36 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 5.461 -7.176 -1.306 9.112 hybrid contribution -1.221 -2.184 0.295 2.520 sum 4.240 -9.360 -1.011 10.325 Atomic orbital electron populations 1.90814 1.15727 1.88251 1.63423 1.17844 0.86439 0.84430 0.78519 1.90945 1.73065 1.29717 1.58570 1.24206 0.95577 0.92891 0.98453 1.44088 1.18922 1.17184 1.17156 0.73721 0.75862 1.22597 1.00338 1.02836 0.82284 1.20073 0.95070 0.95129 1.03943 1.21458 0.90337 0.97588 0.96754 1.21764 1.04997 0.87433 0.98251 1.28972 0.74029 0.67007 0.98411 1.93446 1.29812 1.36226 1.88913 1.93453 1.30599 1.34928 1.88642 1.21650 0.87921 1.02471 1.00661 1.21222 0.99979 0.89161 0.97051 1.19283 0.95059 1.04029 0.95683 1.20636 0.98871 0.99325 0.93591 1.21165 0.95528 1.00307 0.96674 1.21205 0.94734 0.94734 0.99037 1.21336 1.02089 1.01076 0.91887 1.17281 0.90585 0.93037 0.87148 1.91602 1.82106 1.74634 1.61397 0.83864 0.84386 0.81481 0.80279 0.80294 0.82314 0.82221 0.80464 0.81270 0.85837 0.84448 0.84176 0.83715 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 89. 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 -0.67 -4.67 15.23 -20.22 -0.31 -4.98 16 2 C 0.50 2.85 6.71 36.00 0.24 3.09 16 3 O -0.62 -7.77 18.00 -20.23 -0.36 -8.13 16 4 C -0.01 0.02 2.30 -70.01 -0.16 -0.14 16 5 N -0.48 5.24 1.04 -110.46 -0.12 5.13 16 6 H 0.43 -4.75 6.54 -39.29 -0.26 -5.00 16 7 H 0.41 -6.41 8.45 -39.29 -0.33 -6.74 16 8 C 0.04 -0.44 5.12 -4.98 -0.03 -0.47 16 9 C -0.14 1.52 5.36 -104.53 -0.56 0.96 16 10 C -0.04 0.38 9.68 -39.63 -0.38 0.00 16 11 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 12 C 0.33 -1.03 9.80 -38.72 -0.38 -1.41 16 13 O -0.65 -3.29 17.25 -57.73 -1.00 -4.29 16 14 O -0.65 -3.40 17.25 -57.73 -1.00 -4.40 16 15 C -0.11 0.74 9.75 -39.25 -0.38 0.35 16 16 C -0.06 0.61 9.68 -39.63 -0.38 0.22 16 17 C -0.14 0.33 4.95 -104.55 -0.52 -0.19 16 18 C -0.11 0.51 9.16 -39.59 -0.36 0.15 16 19 C -0.12 0.50 10.05 -39.57 -0.40 0.10 16 20 C -0.08 0.25 10.04 -39.60 -0.40 -0.15 16 21 C -0.15 0.19 10.03 -39.52 -0.40 -0.20 16 22 C 0.14 0.05 7.24 -39.42 -0.29 -0.24 16 23 F -0.12 -0.36 16.57 2.25 0.04 -0.32 16 24 H 0.14 -0.71 7.74 -51.93 -0.40 -1.11 16 25 H 0.14 -1.82 8.06 -51.93 -0.42 -2.24 16 26 H 0.17 -1.15 5.96 -51.92 -0.31 -1.46 16 27 H 0.18 -1.71 8.06 -52.48 -0.42 -2.14 16 28 H 0.18 -0.86 7.77 -52.48 -0.41 -1.27 16 29 H 0.34 0.95 8.90 45.56 0.41 1.36 16 30 H 0.34 0.99 8.90 45.56 0.41 1.40 16 31 H 0.18 -1.09 7.77 -52.49 -0.41 -1.50 16 32 H 0.17 -2.42 8.06 -52.49 -0.42 -2.84 16 33 H 0.12 -1.09 6.41 -52.48 -0.34 -1.43 16 34 H 0.14 -0.85 8.06 -52.49 -0.42 -1.28 16 35 H 0.14 -0.72 8.06 -52.49 -0.42 -1.14 16 36 H 0.15 -0.36 8.06 -52.49 -0.42 -0.78 16 LS Contribution 321.74 15.07 4.85 4.85 Total: 0.00 -29.16 321.74 -6.84 -36.00 By element: Atomic # 1 Polarization: -21.99 SS G_CDS: -4.17 Total: -26.17 kcal Atomic # 6 Polarization: 7.08 SS G_CDS: -4.77 Total: 2.30 kcal Atomic # 7 Polarization: 5.24 SS G_CDS: -0.12 Total: 5.13 kcal Atomic # 8 Polarization: -19.13 SS G_CDS: -2.66 Total: -21.79 kcal Atomic # 9 Polarization: -0.36 SS G_CDS: 0.04 Total: -0.32 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -29.16 -6.84 -36.00 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. REAL300018345594.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 117.291 kcal (2) G-P(sol) polarization free energy of solvation -29.163 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.128 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.841 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.004 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.287 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.51 seconds