Wall clock time and date at job start Mon Jan 13 2020 20:15:31 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 1.21571 * 1 3 3 C 1.47717 * 119.99927 * 2 1 4 4 C 1.39278 * 120.11162 * 224.19971 * 3 2 1 5 5 C 1.39141 * 119.75993 * 180.02562 * 4 3 2 6 Xx 1.57004 * 120.01741 * 179.97438 * 5 4 3 7 6 O 1.42005 * 119.99555 * 359.97438 * 6 5 4 8 7 O 1.41993 * 120.00458 * 179.97438 * 6 5 4 9 8 C 1.39624 * 119.97521 * 0.25363 * 5 4 3 10 9 C 1.37904 * 120.20782 * 359.48857 * 9 5 4 11 10 C 1.38479 * 120.24389 * 0.51378 * 10 9 5 12 11 F 1.35104 * 119.98412 * 179.76309 * 11 10 9 13 12 N 1.34776 * 120.00031 * 180.02562 * 2 1 3 14 13 C 1.47016 * 125.64807 * 185.32492 * 13 2 1 15 14 C 1.54325 * 107.27257 * 178.89860 * 14 13 2 16 15 C 1.55155 * 102.94192 * 337.80701 * 15 14 13 17 16 C 1.53001 * 111.00670 * 153.57309 * 16 15 14 18 17 C 1.50697 * 109.47166 * 174.99673 * 17 16 15 19 18 N 1.32100 * 126.53756 * 269.68772 * 18 17 16 20 19 N 1.28945 * 107.64140 * 179.87198 * 19 18 17 21 20 N 1.28779 * 108.89525 * 0.39899 * 20 19 18 22 21 N 1.28947 * 108.89070 * 359.75078 * 21 20 19 23 22 C 1.47424 * 125.64636 * 5.01070 * 13 2 1 24 23 H 1.08008 * 120.11903 * 0.02562 * 4 3 2 25 24 H 0.96703 * 113.99714 * 180.02562 * 7 6 5 26 25 H 0.96705 * 113.99962 * 0.02562 * 8 6 5 27 26 H 1.07992 * 119.89206 * 179.72562 * 9 5 4 28 27 H 1.08001 * 119.87205 * 180.23463 * 10 9 5 29 28 H 1.09000 * 109.88243 * 298.31649 * 14 13 2 30 29 H 1.08997 * 109.88847 * 59.32759 * 14 13 2 31 30 H 1.09000 * 110.71978 * 96.17063 * 15 14 13 32 31 H 1.09000 * 110.72241 * 219.26311 * 15 14 13 33 32 H 1.09005 * 111.00201 * 277.42722 * 16 15 14 34 33 H 1.08998 * 109.47407 * 295.00324 * 17 16 15 35 34 H 1.09006 * 109.46878 * 55.00408 * 17 16 15 36 35 H 1.09004 * 110.37077 * 323.00306 * 23 13 2 37 36 H 1.08998 * 110.36949 * 85.33023 * 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 3.0517 1.4525 -0.8400 5 6 3.7424 2.6604 -0.8336 6 8 5.3962 1.8113 -2.6377 7 8 5.6850 4.0950 -1.7713 8 6 3.3374 3.6911 0.0168 9 6 2.2475 3.5202 0.8441 10 6 1.5536 2.3217 0.8451 11 9 0.4895 2.1583 1.6612 12 7 1.8896 -1.1672 -0.0005 13 6 3.3481 -1.3145 0.1103 14 6 3.6587 -2.8261 0.0927 15 6 2.3167 -3.4618 0.5424 16 6 2.1724 -4.8832 -0.0051 17 6 0.9201 -5.5108 0.5506 18 7 0.8212 -6.2172 1.6625 19 7 -0.4113 -6.5740 1.7905 20 7 -1.0829 -6.1200 0.7898 21 7 -0.2869 -5.4644 0.0157 22 6 1.2856 -2.5079 -0.1058 23 1 3.3654 0.6522 -1.4939 24 1 6.1669 2.0285 -3.1800 25 1 5.3288 4.7483 -1.1536 26 1 3.8772 4.6264 0.0238 27 1 1.9367 4.3224 1.4970 28 1 3.8352 -0.8261 -0.7337 29 1 3.6955 -0.8733 1.0445 30 1 3.9229 -3.1538 -0.9128 31 1 4.4563 -3.0642 0.7964 32 1 2.2243 -3.4519 1.6285 33 1 2.1099 -4.8490 -1.0928 34 1 3.0380 -5.4761 0.2907 35 1 0.3417 -2.5426 0.4383 36 1 1.1316 -2.7736 -1.1516 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 REAL300019914308.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 20:15:31 Heat of formation + Delta-G solvation = 122.801257 kcal Electronic energy + Delta-G solvation = -26637.165352 eV Core-core repulsion = 22308.674993 eV Total energy + Delta-G solvation = -4328.490358 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 = 1.73 seconds Orbital eigenvalues (eV) -49.66932 -41.05740 -40.79239 -39.23529 -37.67584 -33.78685 -32.66818 -32.51641 -32.18893 -30.90447 -30.50992 -30.40953 -28.69971 -26.42568 -24.80837 -23.37244 -22.87995 -20.69525 -20.49859 -19.95525 -19.26911 -18.42927 -17.64740 -17.42882 -16.46513 -16.12121 -15.85976 -15.51314 -15.01452 -14.82469 -14.67111 -14.45177 -14.19536 -14.08654 -13.85288 -13.68378 -13.39450 -13.09766 -12.73064 -12.43342 -12.25489 -12.04577 -11.69980 -11.11589 -10.97045 -10.71054 -10.68567 -10.55088 -10.44694 -10.26322 -9.88514 -9.84447 -9.38534 -8.85779 -8.80136 -8.30758 -8.29129 -7.60710 -5.91462 -2.42468 -0.32491 -0.08059 1.99457 2.43764 2.67469 3.13663 3.48996 3.55372 3.81082 3.93860 4.29412 4.32909 4.48072 4.59387 4.62277 4.77748 4.83826 4.87077 4.89121 5.05463 5.20799 5.34868 5.43995 5.49845 5.76291 5.83587 5.87161 5.89219 6.04824 6.20353 6.24411 6.35622 6.58890 6.76948 7.08407 7.22636 7.54433 7.75218 8.05165 8.14611 8.65065 11.41065 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.019418 B = 0.003711 C = 0.003267 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1441.646054 B = 7543.108377 C = 8568.873277 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.504 6.504 2 C 0.573 3.427 3 C -0.118 4.118 4 C -0.052 4.052 5 C 0.224 3.776 6 O -0.546 6.546 7 O -0.633 6.633 8 C -0.075 4.075 9 C -0.123 4.123 10 C 0.161 3.839 11 F -0.099 7.099 12 N -0.606 5.606 13 C 0.090 3.910 14 C -0.127 4.127 15 C -0.088 4.088 16 C 0.011 3.989 17 C 0.050 3.950 18 N -0.390 5.390 19 N -0.200 5.200 20 N -0.198 5.198 21 N -0.386 5.386 22 C 0.118 3.882 23 H 0.180 0.820 24 H 0.356 0.644 25 H 0.319 0.681 26 H 0.175 0.825 27 H 0.179 0.821 28 H 0.073 0.927 29 H 0.072 0.928 30 H 0.082 0.918 31 H 0.087 0.913 32 H 0.086 0.914 33 H 0.071 0.929 34 H 0.075 0.925 35 H 0.086 0.914 36 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.186 22.783 -1.287 25.870 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 -0.379 6.379 2 C 0.358 3.642 3 C -0.123 4.123 4 C -0.070 4.070 5 C 0.206 3.794 6 O -0.378 6.378 7 O -0.452 6.452 8 C -0.093 4.093 9 C -0.141 4.141 10 C 0.141 3.859 11 F -0.077 7.077 12 N -0.339 5.339 13 C -0.033 4.033 14 C -0.165 4.165 15 C -0.108 4.108 16 C -0.030 4.030 17 C -0.232 4.232 18 N -0.255 5.255 19 N -0.191 5.191 20 N -0.190 5.190 21 N -0.251 5.251 22 C -0.003 4.003 23 H 0.197 0.803 24 H 0.193 0.807 25 H 0.152 0.848 26 H 0.192 0.808 27 H 0.196 0.804 28 H 0.091 0.909 29 H 0.090 0.910 30 H 0.101 0.899 31 H 0.105 0.895 32 H 0.104 0.896 33 H 0.089 0.911 34 H 0.094 0.906 35 H 0.104 0.896 36 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 10.277 21.715 -0.971 24.043 hybrid contribution 1.536 0.985 -0.663 1.941 sum 11.813 22.700 -1.633 25.641 Atomic orbital electron populations 1.90931 1.12164 1.85994 1.48838 1.17171 0.86599 0.81782 0.78646 1.20030 0.96213 0.96778 0.99278 1.21390 0.90188 0.97409 0.98062 1.29228 0.72644 0.93315 0.84179 1.93427 1.52633 1.29733 1.62052 1.93992 1.54431 1.34228 1.62547 1.21690 0.95305 1.00221 0.92116 1.21174 0.94424 0.97596 1.00949 1.17916 0.85497 0.93045 0.89479 1.91687 1.51777 1.95569 1.68688 1.48491 1.08308 1.06209 1.70892 1.22354 0.80263 0.98949 1.01725 1.22735 0.98361 0.92193 1.03186 1.22302 0.92778 0.94577 1.01151 1.19284 0.92955 0.91925 0.98877 1.25170 0.95544 1.06523 0.95981 1.74600 1.14513 1.17081 1.19303 1.77937 0.97664 1.22982 1.20532 1.77946 1.26547 1.13092 1.01393 1.74620 1.00584 1.21646 1.28239 1.22413 0.97828 0.78043 1.01983 0.80269 0.80687 0.84828 0.80812 0.80372 0.90922 0.91003 0.89889 0.89462 0.89579 0.91065 0.90642 0.89592 0.90184 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 -0.50 -9.39 16.67 5.30 0.09 -9.30 16 2 C 0.57 8.17 7.22 -12.39 -0.09 8.08 16 3 C -0.12 -1.16 5.40 -104.96 -0.57 -1.73 16 4 C -0.05 -0.43 8.13 -38.86 -0.32 -0.75 16 5 C 0.22 1.67 9.79 -38.73 -0.38 1.29 16 6 O -0.55 -7.21 17.23 -57.73 -0.99 -8.20 16 7 O -0.63 -8.29 17.83 -57.73 -1.03 -9.32 16 8 C -0.08 -0.29 9.62 -39.19 -0.38 -0.66 16 9 C -0.12 -0.48 10.00 -39.61 -0.40 -0.87 16 10 C 0.16 1.32 7.26 -38.81 -0.28 1.03 16 11 F -0.10 -1.08 16.36 2.25 0.04 -1.04 16 12 N -0.61 -8.29 3.33 -171.82 -0.57 -8.86 16 13 C 0.09 0.90 5.90 -3.07 -0.02 0.88 16 14 C -0.13 -1.36 6.42 -24.90 -0.16 -1.52 16 15 C -0.09 -1.39 2.98 -88.59 -0.26 -1.65 16 16 C 0.01 0.20 5.36 -27.88 -0.15 0.05 16 17 C 0.05 1.33 7.36 -156.73 -1.15 0.17 16 18 N -0.39 -11.55 12.43 32.43 0.40 -11.15 16 19 N -0.20 -6.34 13.47 60.35 0.81 -5.53 16 20 N -0.20 -6.30 13.47 60.35 0.81 -5.49 16 21 N -0.39 -11.37 12.43 32.43 0.40 -10.97 16 22 C 0.12 2.00 6.15 -2.64 -0.02 1.98 16 23 H 0.18 1.51 5.80 -52.48 -0.30 1.20 16 24 H 0.36 3.94 9.20 45.56 0.42 4.36 16 25 H 0.32 2.54 7.10 45.56 0.32 2.87 16 26 H 0.17 0.11 6.47 -52.49 -0.34 -0.22 16 27 H 0.18 0.11 8.06 -52.49 -0.42 -0.31 16 28 H 0.07 0.59 5.70 -51.93 -0.30 0.30 16 29 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 30 H 0.08 0.80 8.04 -51.93 -0.42 0.38 16 31 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.09 1.52 8.14 -51.93 -0.42 1.10 16 33 H 0.07 1.24 7.96 -51.93 -0.41 0.83 16 34 H 0.08 1.31 8.14 -51.93 -0.42 0.88 16 35 H 0.09 1.81 7.99 -51.93 -0.41 1.40 16 36 H 0.08 1.36 7.90 -51.93 -0.41 0.95 16 LS Contribution 321.60 15.07 4.85 4.85 Total: -1.00 -41.09 321.60 -3.33 -44.42 By element: Atomic # 1 Polarization: 18.26 SS G_CDS: -3.97 Total: 14.29 kcal Atomic # 6 Polarization: 10.48 SS G_CDS: -4.17 Total: 6.31 kcal Atomic # 7 Polarization: -43.86 SS G_CDS: 1.86 Total: -42.00 kcal Atomic # 8 Polarization: -24.89 SS G_CDS: -1.94 Total: -26.83 kcal Atomic # 9 Polarization: -1.08 SS G_CDS: 0.04 Total: -1.04 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -41.09 -3.33 -44.42 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. REAL300019914308.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 167.221 kcal (2) G-P(sol) polarization free energy of solvation -41.092 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.129 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.328 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.420 kcal (6) G-S(sol) free energy of system = (1) + (5) 122.801 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.73 seconds