Wall clock time and date at job start Wed Jan 15 2020 10:08:47 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 C 2 2 N 1.46900 * 1 3 3 H 1.00902 * 109.47315 * 2 1 4 4 C 1.46900 * 109.47117 * 240.00361 * 2 1 3 5 5 C 1.50696 * 109.47663 * 64.99720 * 4 2 1 6 6 C 1.38210 * 120.00259 * 270.28123 * 5 4 2 7 7 C 1.38251 * 120.00295 * 179.97438 * 6 5 4 8 8 C 1.38219 * 120.00109 * 359.97438 * 7 6 5 9 9 C 1.38248 * 119.99591 * 359.97438 * 8 7 6 10 Xx 1.80999 * 120.00063 * 179.97438 * 9 8 7 11 10 F 7.25796 * 111.43323 * 308.19639 * 2 1 3 12 11 F 1.61003 * 89.99639 * 315.00003 * 10 9 8 13 12 F 1.61002 * 90.00187 * 134.99695 * 10 9 8 14 13 F 1.61008 * 89.99961 * 44.99880 * 10 9 8 15 14 F 1.60995 * 90.00134 * 225.00112 * 10 9 8 16 15 C 1.38219 * 120.00153 * 359.81213 * 9 8 7 17 16 C 1.46896 * 109.47452 * 119.99957 * 2 1 3 18 17 C 1.50704 * 109.47118 * 293.90053 * 17 2 1 19 18 C 1.37900 * 120.08072 * 104.94078 * 18 17 2 20 19 C 1.38404 * 120.15595 * 179.97438 * 19 18 17 21 20 C 1.38368 * 120.32226 * 0.02600 * 20 19 18 22 21 C 1.37936 * 120.15715 * 359.97438 * 21 20 19 23 22 C 1.39700 * 119.84022 * 359.71091 * 22 21 20 24 23 C 1.47539 * 120.16056 * 180.02562 * 23 22 21 25 24 O 1.22298 * 119.99941 * 354.59306 * 24 23 22 26 25 O 1.22288 * 120.00288 * 174.58592 * 24 23 22 27 26 H 1.09002 * 109.46808 * 54.78051 * 1 2 3 28 27 H 1.08997 * 109.47106 * 174.78081 * 1 2 3 29 28 H 1.09003 * 109.46973 * 294.78852 * 1 2 3 30 29 H 1.08995 * 109.47464 * 185.00601 * 4 2 1 31 30 H 1.09004 * 109.46661 * 305.00039 * 4 2 1 32 31 H 1.08010 * 120.00009 * 359.96910 * 6 5 4 33 32 H 1.08006 * 119.99938 * 179.97438 * 7 6 5 34 33 H 1.07998 * 120.00034 * 179.97438 * 8 7 6 35 34 H 1.08006 * 119.99792 * 180.02562 * 16 9 8 36 35 H 1.09007 * 109.46790 * 53.89381 * 17 2 1 37 36 H 1.08998 * 109.47339 * 173.89675 * 17 2 1 38 37 H 1.07996 * 119.92180 * 359.95546 * 19 18 17 39 38 H 1.08004 * 119.83849 * 179.97438 * 20 19 18 40 39 H 1.08001 * 119.91635 * 179.97438 * 21 20 19 41 40 H 1.08004 * 120.07969 * 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 6 0.0000 0.0000 0.0000 2 7 1.4690 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6924 -1.1995 5 6 1.5600 0.0858 -2.4268 6 6 0.3519 -0.1722 -3.0465 7 6 -0.0141 0.5421 -4.1722 8 6 0.8280 1.5147 -4.6776 9 6 2.0360 1.7735 -4.0571 10 9 4.1212 4.1777 -5.3095 11 9 2.8960 2.4829 -6.2077 12 9 3.3821 3.6102 -3.2309 13 9 1.8859 4.0427 -4.8919 14 9 4.3921 2.0505 -4.5468 15 6 2.3999 1.0624 -2.9291 16 6 1.9587 -0.6925 1.1994 17 6 1.5835 0.0998 2.4252 18 6 0.5535 -0.3281 3.2362 19 6 0.2079 0.3980 4.3627 20 6 0.8916 1.5574 4.6834 21 6 1.9240 1.9974 3.8815 22 6 2.2828 1.2662 2.7465 23 6 3.3863 1.7300 1.8840 24 8 3.9240 2.8061 2.1047 25 8 3.7634 1.0385 0.9486 26 1 -0.3633 0.5927 -0.8396 27 1 -0.3633 -1.0234 -0.0935 28 1 -0.3633 0.4309 0.9330 29 1 3.0449 -0.7708 -1.1558 30 1 1.5240 -1.6910 -1.2454 31 1 -0.3064 -0.9319 -2.6514 32 1 -0.9581 0.3402 -4.6567 33 1 0.5422 2.0724 -5.5572 34 1 3.3434 1.2649 -2.4442 35 1 1.5089 -1.6838 1.2557 36 1 3.0432 -0.7880 1.1464 37 1 0.0150 -1.2317 2.9916 38 1 -0.5999 0.0584 4.9940 39 1 0.6162 2.1191 5.5638 40 1 2.4566 2.9028 4.1328 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300010613793.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:08:47 Heat of formation + Delta-G solvation = 398.149806 kcal Electronic energy + Delta-G solvation = -34113.128079 eV Core-core repulsion = 28600.062325 eV Total energy + Delta-G solvation = -5513.065754 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.119 amu Computer time = 11.99 seconds Orbital eigenvalues (eV) -44.41927 -44.26005 -43.78306 -43.55886 -43.47008 -43.27602 -41.43064 -39.98282 -38.28750 -35.02408 -34.21193 -33.21816 -32.66098 -31.80946 -30.27244 -28.67908 -26.43452 -24.67101 -24.24823 -23.85434 -22.71745 -20.31786 -20.12226 -18.99844 -18.83418 -18.33704 -17.66603 -17.20372 -16.55271 -16.36617 -16.26234 -15.67508 -15.47588 -15.31773 -15.14271 -15.11097 -15.05241 -14.81165 -14.69579 -14.67582 -14.46661 -14.34953 -14.28085 -14.23625 -14.14908 -14.03526 -13.82199 -13.63686 -13.54128 -13.44449 -13.31698 -13.28753 -13.14940 -12.98022 -12.67735 -12.20398 -12.11091 -11.94216 -11.48450 -11.32491 -10.85482 -10.05518 -9.78670 -9.54081 -9.44708 -9.16424 -4.94863 -4.64318 -3.40950 -1.47214 -1.21528 -0.22312 0.24990 0.51325 1.18228 1.66121 2.10434 2.22819 2.28853 2.41847 2.55579 2.63455 2.68051 2.77234 2.95015 2.96633 3.10624 3.31442 3.36119 3.48042 3.53987 3.61969 3.65123 3.82203 3.86289 3.90294 3.92064 4.05935 4.07127 4.23829 4.24812 4.29022 4.42744 4.60439 4.90638 5.01717 5.26850 5.49731 5.61432 5.94764 8.52872 8.91037 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.058 4.058 2 N -0.372 5.372 3 H 0.435 0.565 4 C 0.050 3.950 5 C -0.102 4.102 6 C -0.084 4.084 7 C -0.070 4.070 8 C -0.083 4.083 9 C 0.347 3.653 10 F 0.021 6.979 11 F -0.245 7.245 12 F -0.195 7.195 13 F -0.125 7.125 14 F -0.161 7.161 15 C -0.084 4.084 16 C 0.053 3.947 17 C -0.129 4.129 18 C -0.112 4.112 19 C -0.122 4.122 20 C -0.106 4.106 21 C -0.080 4.080 22 C -0.121 4.121 23 C 0.516 3.484 24 O -0.641 6.641 25 O -0.702 6.702 26 H 0.112 0.888 27 H 0.120 0.880 28 H 0.124 0.876 29 H 0.154 0.846 30 H 0.145 0.855 31 H 0.167 0.833 32 H 0.181 0.819 33 H 0.182 0.818 34 H 0.191 0.809 35 H 0.114 0.886 36 H 0.165 0.835 37 H 0.124 0.876 38 H 0.126 0.874 39 H 0.127 0.873 40 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.643 -15.022 -2.376 23.293 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 -0.201 4.201 2 N 0.045 4.955 3 H 0.277 0.723 4 C -0.071 4.071 5 C -0.103 4.103 6 C -0.102 4.102 7 C -0.087 4.087 8 C -0.101 4.101 9 C 0.338 3.662 10 F 0.022 6.978 11 F -0.241 7.241 12 F -0.191 7.191 13 F -0.124 7.124 14 F -0.160 7.160 15 C -0.103 4.103 16 C -0.067 4.067 17 C -0.130 4.130 18 C -0.130 4.130 19 C -0.140 4.140 20 C -0.125 4.125 21 C -0.098 4.098 22 C -0.124 4.124 23 C 0.351 3.649 24 O -0.552 6.552 25 O -0.623 6.623 26 H 0.131 0.869 27 H 0.138 0.862 28 H 0.142 0.858 29 H 0.172 0.828 30 H 0.163 0.837 31 H 0.185 0.815 32 H 0.198 0.802 33 H 0.199 0.801 34 H 0.208 0.792 35 H 0.132 0.868 36 H 0.183 0.817 37 H 0.142 0.858 38 H 0.144 0.856 39 H 0.145 0.855 40 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -17.366 -15.083 -2.583 23.146 hybrid contribution 0.765 1.248 -0.079 1.466 sum -16.601 -13.835 -2.662 21.774 Atomic orbital electron populations 1.24136 0.78228 1.08445 1.09292 1.45581 1.14437 1.21251 1.14256 0.72274 1.22541 1.07450 0.97242 0.79914 1.19504 0.94738 0.97093 0.98955 1.21761 0.94938 0.98893 0.94601 1.21473 0.99516 0.92105 0.95621 1.22084 0.88294 0.97168 1.02515 1.26419 0.74827 0.74615 0.90306 1.99971 1.99604 1.09080 1.89184 1.99926 1.91781 1.73026 1.59331 1.99932 1.64518 1.97435 1.57193 1.99960 1.96884 1.88173 1.27375 1.99917 1.96266 1.29280 1.90503 1.21795 1.03827 0.91431 0.93209 1.22691 1.08225 0.95247 0.80498 1.19551 0.98743 0.97377 0.97320 1.20957 0.96679 0.99665 0.95733 1.21239 1.00258 0.95463 0.97083 1.21429 0.95440 0.96244 0.99342 1.21651 0.95297 0.99698 0.93183 1.22810 0.98007 0.93596 0.97938 1.16759 0.81147 0.84599 0.82356 1.90899 1.60398 1.27343 1.76532 1.90500 1.71271 1.62404 1.38092 0.86913 0.86185 0.85803 0.82811 0.83687 0.81520 0.80167 0.80099 0.79223 0.86761 0.81744 0.85794 0.85589 0.85468 0.84498 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 191. 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 -0.06 0.81 8.34 60.06 0.50 1.31 16 2 N -0.37 3.84 0.29 -245.82 -0.07 3.76 16 3 H 0.43 -2.75 6.15 -39.29 -0.24 -2.99 16 4 C 0.05 -0.63 4.81 -4.98 -0.02 -0.65 16 5 C -0.10 1.11 4.73 -104.63 -0.49 0.61 16 6 C -0.08 1.11 7.94 -39.59 -0.31 0.79 16 7 C -0.07 0.79 10.05 -39.58 -0.40 0.40 16 8 C -0.08 0.56 8.62 -39.58 -0.34 0.22 16 9 C 0.35 -0.97 4.82 -39.58 -0.19 -1.16 16 10 F 0.02 0.17 16.66 2.25 0.04 0.21 16 11 F -0.24 -1.31 15.31 2.25 0.03 -1.27 16 12 F -0.19 -1.33 15.31 2.25 0.03 -1.29 16 13 F -0.12 -0.55 15.32 2.25 0.03 -0.52 16 14 F -0.16 -0.97 15.31 2.25 0.03 -0.93 16 15 C -0.08 0.46 8.28 -39.58 -0.33 0.14 16 16 C 0.05 -0.39 3.94 -4.98 -0.02 -0.41 16 17 C -0.13 0.30 4.36 -104.18 -0.45 -0.15 16 18 C -0.11 0.44 8.82 -39.64 -0.35 0.10 16 19 C -0.12 0.23 10.04 -39.47 -0.40 -0.16 16 20 C -0.11 -0.07 10.03 -39.64 -0.40 -0.47 16 21 C -0.08 -0.34 9.60 -39.15 -0.38 -0.72 16 22 C -0.12 -0.50 5.80 -105.00 -0.61 -1.11 16 23 C 0.52 5.24 7.46 34.52 0.26 5.50 16 24 O -0.64 -10.61 17.26 -20.54 -0.35 -10.96 16 25 O -0.70 -5.73 12.87 -20.53 -0.26 -6.00 16 26 H 0.11 -1.69 6.30 -51.93 -0.33 -2.02 16 27 H 0.12 -2.08 8.02 -51.93 -0.42 -2.50 16 28 H 0.12 -1.46 6.39 -51.93 -0.33 -1.80 16 29 H 0.15 -1.69 7.95 -51.93 -0.41 -2.10 16 30 H 0.15 -2.48 7.96 -51.93 -0.41 -2.89 16 31 H 0.17 -2.88 7.95 -52.48 -0.42 -3.30 16 32 H 0.18 -2.56 8.06 -52.48 -0.42 -2.98 16 33 H 0.18 -1.18 7.40 -52.49 -0.39 -1.56 16 34 H 0.19 -0.62 7.40 -52.48 -0.39 -1.01 16 35 H 0.11 -1.37 7.91 -51.93 -0.41 -1.79 16 36 H 0.17 -0.67 5.97 -51.93 -0.31 -0.98 16 37 H 0.12 -0.96 8.00 -52.49 -0.42 -1.38 16 38 H 0.13 -0.49 8.06 -52.48 -0.42 -0.91 16 39 H 0.13 -0.11 8.06 -52.49 -0.42 -0.54 16 40 H 0.14 0.85 7.66 -52.48 -0.40 0.45 16 LS Contribution 345.17 15.07 5.20 5.20 Total: 0.00 -30.48 345.17 -5.40 -35.87 By element: Atomic # 1 Polarization: -22.15 SS G_CDS: -6.15 Total: -28.30 kcal Atomic # 6 Polarization: 8.16 SS G_CDS: -3.93 Total: 4.23 kcal Atomic # 7 Polarization: 3.84 SS G_CDS: -0.07 Total: 3.76 kcal Atomic # 8 Polarization: -16.34 SS G_CDS: -0.62 Total: -16.96 kcal Atomic # 9 Polarization: -3.98 SS G_CDS: 0.18 Total: -3.80 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -30.48 -5.40 -35.87 kcal The number of atoms in the molecule is 40 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. REAL300010613793.mol2 41 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 434.022 kcal (2) G-P(sol) polarization free energy of solvation -30.477 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 403.545 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.395 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.872 kcal (6) G-S(sol) free energy of system = (1) + (5) 398.150 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.99 seconds