Wall clock time and date at job start Mon Jan 13 2020 18:38:59 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 C 2 2 N 1.46499 * 1 3 3 C 1.46505 * 120.00084 * 2 1 4 4 C 1.50700 * 109.47140 * 90.00084 * 3 2 1 5 5 C 1.38213 * 119.99627 * 270.27124 * 4 3 2 6 6 C 1.38258 * 119.99678 * 179.97438 * 5 4 3 7 7 C 1.38220 * 120.00075 * 359.97438 * 6 5 4 8 8 C 1.38252 * 119.99767 * 359.97324 * 7 6 5 9 Xx 1.81005 * 119.99873 * 179.97438 * 8 7 6 10 9 F 7.25614 * 136.05989 * 81.64737 * 2 1 3 11 10 F 1.60995 * 89.99940 * 315.00219 * 9 8 7 12 11 F 1.61004 * 90.00015 * 134.99686 * 9 8 7 13 12 F 1.61004 * 89.99625 * 44.99991 * 9 8 7 14 13 F 1.60997 * 90.00159 * 224.99600 * 9 8 7 15 14 C 1.38216 * 120.00112 * 359.81269 * 8 7 6 16 15 C 1.34775 * 120.00053 * 179.97438 * 2 1 3 17 16 O 1.21514 * 119.99981 * 185.84299 * 16 2 1 18 17 C 1.48146 * 120.00036 * 5.84250 * 16 2 1 19 18 C 1.39746 * 120.88611 * 35.00595 * 18 16 2 20 19 C 1.38643 * 119.20171 * 179.97438 * 19 18 16 21 20 N 1.31372 * 121.03869 * 0.02562 * 20 19 18 22 21 C 1.32785 * 121.95816 * 359.97421 * 21 20 19 23 22 C 1.47943 * 119.65958 * 180.02562 * 22 21 20 24 23 O 1.22248 * 119.99711 * 0.02562 * 23 22 21 25 24 O 1.22236 * 120.00223 * 180.02562 * 23 22 21 26 25 C 1.39283 * 120.67914 * 359.74746 * 22 21 20 27 26 H 1.08997 * 109.46907 * 85.23711 * 1 2 3 28 27 H 1.08996 * 109.47295 * 205.24199 * 1 2 3 29 28 H 1.09001 * 109.46672 * 325.23839 * 1 2 3 30 29 H 1.08995 * 109.46720 * 209.99953 * 3 2 1 31 30 H 1.08997 * 109.47096 * 329.99899 * 3 2 1 32 31 H 1.07994 * 120.00429 * 359.97438 * 5 4 3 33 32 H 1.07994 * 120.00007 * 179.97438 * 6 5 4 34 33 H 1.07993 * 120.00026 * 179.97438 * 7 6 5 35 34 H 1.08001 * 119.99647 * 180.02562 * 15 8 7 36 35 H 1.08001 * 120.40085 * 359.95305 * 19 18 16 37 36 H 1.07998 * 119.48135 * 179.97438 * 20 19 18 38 37 H 1.07998 * 120.55594 * 180.02562 * 26 22 21 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7548 2.8958 3.3779 7 6 2.9088 2.5006 4.0279 8 6 3.8326 1.7061 3.3746 9 9 6.6899 0.7314 4.9817 10 9 5.5471 2.6883 4.7759 11 9 5.1410 -0.3104 3.6754 12 9 4.4819 0.8250 5.5357 13 9 6.2062 1.5529 2.9156 14 6 3.6004 1.3039 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3493 -1.1699 0.1077 17 6 1.4039 -2.4469 -0.1295 18 6 0.2602 -2.5395 -0.9271 19 6 -0.4002 -3.7546 -1.0242 20 7 0.0325 -4.8142 -0.3793 21 6 1.1140 -4.7756 0.3902 22 6 1.5565 -5.9999 1.0930 23 8 0.9276 -7.0401 0.9634 24 8 2.5509 -5.9713 1.8033 25 6 1.8393 -3.5957 0.5379 26 1 -0.3633 0.0853 -1.0241 27 1 -0.3634 -0.9295 0.4382 28 1 -0.3633 0.8443 0.5860 29 1 3.1499 1.1383 -0.5138 30 1 1.6085 2.0284 -0.5138 31 1 0.6228 2.8056 1.5665 32 1 1.0330 3.5160 3.8883 33 1 3.0888 2.8123 5.0461 34 1 4.3219 0.6829 1.5627 35 1 -0.1051 -1.6747 -1.4612 36 1 -1.2848 -3.8311 -1.6390 37 1 2.7189 -3.5667 1.1639 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300005947737.mol2 38 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 18:38:59 Heat of formation + Delta-G solvation = 296.192019 kcal Electronic energy + Delta-G solvation = -34959.155270 eV Core-core repulsion = 29098.527410 eV Total energy + Delta-G solvation = -5860.627860 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 16.38 seconds Orbital eigenvalues (eV) -43.35960 -43.31867 -42.62453 -42.40190 -42.29717 -41.09609 -40.20027 -38.91467 -36.68767 -36.18002 -33.44054 -32.51799 -31.95352 -31.66378 -30.57777 -28.13300 -26.86489 -24.18889 -23.46810 -23.35359 -22.20178 -20.47937 -18.77424 -17.81302 -17.17352 -16.82322 -16.38954 -16.31575 -15.66780 -15.52300 -15.15991 -14.83670 -14.35280 -14.19209 -14.14798 -14.07198 -13.79086 -13.72423 -13.68237 -13.50101 -13.30794 -13.22953 -13.10639 -12.98119 -12.93600 -12.83792 -12.70448 -12.59661 -12.41417 -12.27658 -12.21853 -12.18254 -12.08695 -11.90098 -11.50639 -11.19682 -10.90926 -10.47537 -10.20717 -10.02364 -9.85231 -9.48405 -9.26055 -9.00215 -8.51663 -7.78696 -7.63730 -7.43738 -3.93724 -3.63236 -2.31494 -0.12598 0.01148 1.06701 1.50564 2.21446 2.66138 2.77523 3.35760 3.54680 3.78827 3.97526 4.00597 4.12959 4.18193 4.42307 4.61314 4.63291 4.79232 4.87529 4.92706 5.01955 5.09381 5.13192 5.18361 5.28965 5.31826 5.32028 5.48721 5.51127 5.91475 5.93013 6.02270 6.21620 6.35032 6.46937 6.88470 7.17728 7.83644 8.57636 10.28165 10.75199 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.010635 B = 0.003405 C = 0.002825 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2632.204160 B = 8221.977237 C = 9907.661919 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.070 3.930 2 N -0.616 5.616 3 C 0.158 3.842 4 C -0.059 4.059 5 C -0.091 4.091 6 C -0.071 4.071 7 C -0.107 4.107 8 C 0.370 3.630 9 F -0.005 7.005 10 F -0.199 7.199 11 F -0.092 7.092 12 F -0.233 7.233 13 F -0.244 7.244 14 C -0.090 4.090 15 C 0.569 3.431 16 O -0.515 6.515 17 C -0.113 4.113 18 C -0.163 4.163 19 C 0.078 3.922 20 N -0.427 5.427 21 C 0.083 3.917 22 C 0.531 3.469 23 O -0.656 6.656 24 O -0.674 6.674 25 C -0.081 4.081 26 H 0.066 0.934 27 H 0.087 0.913 28 H 0.070 0.930 29 H 0.107 0.893 30 H 0.111 0.889 31 H 0.162 0.838 32 H 0.174 0.826 33 H 0.178 0.822 34 H 0.184 0.816 35 H 0.136 0.864 36 H 0.155 0.845 37 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.090 30.682 -3.515 31.924 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 -0.073 4.073 2 N -0.350 5.350 3 C 0.035 3.965 4 C -0.061 4.061 5 C -0.109 4.109 6 C -0.089 4.089 7 C -0.125 4.125 8 C 0.362 3.638 9 F -0.005 7.005 10 F -0.198 7.198 11 F -0.091 7.091 12 F -0.230 7.230 13 F -0.241 7.241 14 C -0.108 4.108 15 C 0.358 3.642 16 O -0.389 6.389 17 C -0.123 4.123 18 C -0.183 4.183 19 C -0.082 4.082 20 N -0.139 5.139 21 C -0.056 4.056 22 C 0.363 3.637 23 O -0.568 6.568 24 O -0.588 6.588 25 C -0.103 4.103 26 H 0.084 0.916 27 H 0.106 0.894 28 H 0.088 0.912 29 H 0.126 0.874 30 H 0.129 0.871 31 H 0.180 0.820 32 H 0.192 0.808 33 H 0.195 0.805 34 H 0.201 0.799 35 H 0.154 0.846 36 H 0.172 0.828 37 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -7.744 29.496 -3.339 30.678 hybrid contribution 1.435 0.813 0.582 1.749 sum -6.310 30.308 -2.757 31.081 Atomic orbital electron populations 1.22221 0.78531 1.04290 1.02220 1.47777 1.07436 1.04683 1.75065 1.20458 1.00275 0.86118 0.89628 1.20535 0.90282 0.97126 0.98140 1.21683 0.99314 0.95379 0.94530 1.21370 0.93443 0.99787 0.94287 1.21844 0.90002 0.96039 1.04637 1.26597 0.54723 0.99287 0.83150 1.99967 1.63557 1.43444 1.93548 1.99914 1.71706 1.53158 1.95002 1.99956 1.75915 1.94538 1.38715 1.99925 1.93677 1.83394 1.45999 1.99924 1.82133 1.58557 1.83485 1.21946 0.99080 0.99976 0.89834 1.18571 0.86993 0.83326 0.75266 1.90800 1.13684 1.86835 1.47626 1.20039 0.97015 0.93624 1.01662 1.22493 0.95476 1.00130 1.00205 1.22940 0.99399 0.88143 0.97669 1.67863 1.12547 1.29565 1.03964 1.24977 0.88984 0.98829 0.92801 1.16487 0.83458 0.83561 0.80196 1.90753 1.62640 1.32630 1.70817 1.90790 1.32987 1.87836 1.47231 1.22564 0.99844 0.90920 0.96922 0.91574 0.89408 0.91156 0.87449 0.87138 0.82032 0.80848 0.80516 0.79868 0.84593 0.82826 0.83325 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 280. 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 0.07 0.35 8.87 59.85 0.53 0.88 16 2 N -0.62 -5.10 2.86 -183.97 -0.53 -5.63 16 3 C 0.16 0.83 5.51 -5.19 -0.03 0.80 16 4 C -0.06 -0.34 5.46 -104.63 -0.57 -0.91 16 5 C -0.09 -0.20 9.70 -39.58 -0.38 -0.59 16 6 C -0.07 -0.17 10.05 -39.58 -0.40 -0.57 16 7 C -0.11 -0.72 8.62 -39.58 -0.34 -1.06 16 8 C 0.37 4.07 4.82 -39.58 -0.19 3.88 16 9 F -0.01 -0.10 16.66 2.25 0.04 -0.07 16 10 F -0.20 -3.27 15.31 2.25 0.03 -3.23 16 11 F -0.09 -1.76 15.31 2.25 0.03 -1.73 16 12 F -0.23 -4.09 15.32 2.25 0.03 -4.06 16 13 F -0.24 -4.38 15.31 2.25 0.03 -4.35 16 14 C -0.09 -0.89 8.11 -39.58 -0.32 -1.21 16 15 C 0.57 8.09 7.40 -12.19 -0.09 8.00 16 16 O -0.52 -9.01 15.67 5.35 0.08 -8.93 16 17 C -0.11 -1.90 5.18 -104.68 -0.54 -2.44 16 18 C -0.16 -2.21 7.72 -38.87 -0.30 -2.51 16 19 C 0.08 1.28 11.17 -17.60 -0.20 1.09 16 20 N -0.43 -10.09 10.06 -9.87 -0.10 -10.19 16 21 C 0.08 2.21 6.74 -83.09 -0.56 1.65 16 22 C 0.53 17.84 8.04 34.71 0.28 18.12 16 23 O -0.66 -23.88 17.78 -20.50 -0.36 -24.24 16 24 O -0.67 -24.12 17.22 -20.49 -0.35 -24.47 16 25 C -0.08 -1.85 9.24 -38.60 -0.36 -2.20 16 26 H 0.07 0.21 7.08 -51.93 -0.37 -0.16 16 27 H 0.09 0.65 5.76 -51.93 -0.30 0.35 16 28 H 0.07 0.13 8.11 -51.93 -0.42 -0.29 16 29 H 0.11 0.71 7.45 -51.93 -0.39 0.32 16 30 H 0.11 0.10 8.02 -51.93 -0.42 -0.32 16 31 H 0.16 -0.25 8.06 -52.49 -0.42 -0.67 16 32 H 0.17 -0.22 8.06 -52.49 -0.42 -0.65 16 33 H 0.18 1.09 7.40 -52.49 -0.39 0.70 16 34 H 0.18 2.27 6.70 -52.49 -0.35 1.92 16 35 H 0.14 1.17 5.62 -52.49 -0.29 0.87 16 36 H 0.15 1.88 8.06 -52.49 -0.42 1.46 16 37 H 0.15 3.64 7.63 -52.49 -0.40 3.24 16 LS Contribution 346.08 15.07 5.22 5.22 Total: -1.00 -48.04 346.08 -3.93 -51.97 By element: Atomic # 1 Polarization: 11.37 SS G_CDS: -4.60 Total: 6.78 kcal Atomic # 6 Polarization: 26.40 SS G_CDS: -3.47 Total: 22.93 kcal Atomic # 7 Polarization: -15.20 SS G_CDS: -0.62 Total: -15.82 kcal Atomic # 8 Polarization: -57.01 SS G_CDS: -0.63 Total: -57.64 kcal Atomic # 9 Polarization: -13.61 SS G_CDS: 0.18 Total: -13.44 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -48.04 -3.93 -51.97 kcal The number of atoms in the molecule is 37 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. REAL300005947737.mol2 38 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 348.163 kcal (2) G-P(sol) polarization free energy of solvation -48.037 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 300.126 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.934 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.971 kcal (6) G-S(sol) free energy of system = (1) + (5) 296.192 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.38 seconds