Wall clock time and date at job start Thu Jan 16 2020 23:50:11 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 1.21924 * 1 3 3 O 1.21913 * 120.00470 * 2 1 4 4 C 1.50702 * 119.99583 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.47179 * 359.97438 * 4 2 1 6 6 C 1.35999 * 116.99979 * 179.97438 * 5 4 2 7 7 C 1.38701 * 119.98251 * 180.02562 * 6 5 4 8 8 C 1.38107 * 120.01819 * 180.02562 * 7 6 5 9 9 C 1.38865 * 119.98530 * 0.02562 * 8 7 6 10 10 N 1.39932 * 120.02151 * 180.02562 * 9 8 7 11 11 C 1.46500 * 120.00333 * 180.02562 * 10 9 8 12 12 C 1.50696 * 109.47293 * 179.97438 * 11 10 9 13 13 C 1.38372 * 119.87624 * 89.99908 * 12 11 10 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.38852 * 119.95789 * 0.27474 * 9 8 7 22 21 C 1.38113 * 119.98146 * 359.47100 * 21 9 8 23 22 H 1.08998 * 109.47191 * 240.00155 * 4 2 1 24 23 H 1.09001 * 109.47317 * 120.00155 * 4 2 1 25 24 H 1.07997 * 119.98760 * 359.97438 * 7 6 5 26 25 H 1.08006 * 120.01104 * 179.97438 * 8 7 6 27 26 H 0.97004 * 120.00071 * 359.97438 * 10 9 8 28 27 H 1.09000 * 109.46925 * 59.99653 * 11 10 9 29 28 H 1.08999 * 109.46641 * 300.00161 * 11 10 9 30 29 H 1.08005 * 119.93680 * 359.97438 * 13 12 11 31 30 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 32 31 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 33 32 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 34 33 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 35 34 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 36 35 H 1.08005 * 120.01124 * 179.72585 * 21 9 8 37 36 H 1.07998 * 119.99040 * 180.22676 * 22 21 9 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.5637 -3.6480 -0.0015 7 6 0.7184 -4.7477 -0.0020 8 6 1.2454 -6.0243 -0.0025 9 6 2.6220 -6.2068 -0.0020 10 7 3.1568 -7.4999 -0.0030 11 6 4.6091 -7.6920 -0.0019 12 6 4.9209 -9.1664 -0.0027 13 6 5.0645 -9.8398 -1.2030 14 6 5.3504 -11.1896 -1.2097 15 6 5.4941 -11.8749 -0.0044 16 8 5.9673 -14.1046 -1.2355 17 8 5.9652 -14.1064 1.2240 18 6 5.3426 -11.1927 1.2017 19 6 5.0615 -9.8419 1.1966 20 6 3.4675 -5.1054 0.0048 21 6 2.9388 -3.8294 0.0000 22 1 2.5993 -1.3634 0.8894 23 1 2.5993 -1.3626 -0.8906 24 1 -0.3522 -4.6056 -0.0011 25 1 0.5871 -6.8805 -0.0024 26 1 2.5659 -8.2692 -0.0037 27 1 5.0359 -7.2313 0.8890 28 1 5.0375 -7.2291 -0.8909 29 1 4.9525 -9.3079 -2.1362 30 1 5.4619 -11.7144 -2.1470 31 1 6.1657 -15.0456 -1.1350 32 1 6.1638 -15.0474 1.1224 33 1 5.4488 -11.7197 2.1384 34 1 4.9476 -9.3115 2.1305 35 1 4.5383 -5.2464 0.0097 36 1 3.5963 -2.9727 0.0016 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) 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 REAL300018329492.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 23:50:11 Heat of formation + Delta-G solvation = 6.220958 kcal Electronic energy + Delta-G solvation = -22586.176322 eV Core-core repulsion = 18657.499136 eV Total energy + Delta-G solvation = -3928.677186 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 3.15 seconds Orbital eigenvalues (eV) -40.66315 -39.67050 -37.88104 -36.64692 -35.16858 -32.41247 -32.40269 -32.30419 -32.00189 -31.76164 -30.85895 -28.55251 -26.78635 -25.66848 -23.84193 -22.85168 -21.84992 -21.19776 -18.31527 -17.82561 -17.33655 -16.58969 -16.55831 -15.86095 -15.82264 -15.18274 -14.86367 -14.81231 -14.80760 -14.35515 -14.32904 -14.07163 -14.03492 -13.55961 -13.20546 -13.04615 -13.00772 -12.67353 -12.36973 -12.20369 -11.97826 -11.75119 -10.55862 -10.54223 -10.46244 -10.42161 -10.32614 -10.15737 -9.29883 -9.27583 -8.80865 -7.76932 -7.63403 -7.23383 -6.98017 -5.62828 -2.39681 -0.20770 0.02318 1.52608 1.86575 2.29449 3.28672 3.42125 3.62442 3.68594 3.86908 3.98395 4.06772 4.11117 4.54502 4.75878 4.84926 4.85686 4.96978 5.05303 5.07826 5.11676 5.29435 5.41246 5.42208 5.51718 5.62418 5.68234 6.01319 6.14352 6.29547 6.36899 6.50044 6.54456 6.73488 6.86631 7.15254 7.22727 7.33403 7.52868 8.19953 10.37481 10.80428 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.050165 B = 0.002279 C = 0.002263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 558.020230 B =12280.958273 C =12367.332486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.500 3.500 3 O -0.689 6.689 4 C -0.004 4.004 5 O -0.286 6.286 6 C 0.095 3.905 7 C -0.115 4.115 8 C -0.146 4.146 9 C 0.155 3.845 10 N -0.755 5.755 11 C 0.170 3.830 12 C -0.092 4.092 13 C -0.056 4.056 14 C -0.109 4.109 15 C 0.326 3.674 16 O -0.674 6.674 17 O -0.674 6.674 18 C -0.109 4.109 19 C -0.056 4.056 20 C -0.151 4.151 21 C -0.173 4.173 22 H 0.057 0.943 23 H 0.057 0.943 24 H 0.130 0.870 25 H 0.122 0.878 26 H 0.398 0.602 27 H 0.076 0.924 28 H 0.076 0.924 29 H 0.169 0.831 30 H 0.174 0.826 31 H 0.334 0.666 32 H 0.334 0.666 33 H 0.174 0.826 34 H 0.169 0.831 35 H 0.118 0.882 36 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.407 -26.340 -0.002 28.704 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 -0.585 6.585 2 C 0.334 3.666 3 O -0.607 6.607 4 C -0.082 4.082 5 O -0.198 6.198 6 C 0.047 3.953 7 C -0.134 4.134 8 C -0.168 4.168 9 C 0.057 3.943 10 N -0.391 5.391 11 C 0.046 3.954 12 C -0.092 4.092 13 C -0.074 4.074 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.503 6.503 17 O -0.503 6.503 18 C -0.127 4.127 19 C -0.074 4.074 20 C -0.174 4.174 21 C -0.192 4.192 22 H 0.075 0.925 23 H 0.075 0.925 24 H 0.148 0.852 25 H 0.140 0.860 26 H 0.232 0.768 27 H 0.094 0.906 28 H 0.094 0.906 29 H 0.187 0.813 30 H 0.192 0.808 31 H 0.169 0.831 32 H 0.169 0.831 33 H 0.192 0.808 34 H 0.187 0.813 35 H 0.136 0.864 36 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 10.864 -24.377 -0.001 26.688 hybrid contribution 0.925 -3.005 -0.001 3.144 sum 11.789 -27.382 -0.002 29.812 Atomic orbital electron populations 1.90661 1.17498 1.89954 1.60405 1.17930 0.86691 0.84940 0.77080 1.90701 1.74196 1.32079 1.63701 1.24418 0.94378 0.89616 0.99796 1.86370 1.35428 1.10731 1.87236 1.19299 0.91697 0.86750 0.97559 1.20239 0.99843 0.89720 1.03643 1.20300 0.92640 0.96588 1.07310 1.17491 0.92049 0.84305 1.00479 1.44285 1.03956 1.04737 1.86105 1.20094 0.83500 0.88623 1.03198 1.20519 0.98373 0.97530 0.92772 1.21273 0.97467 0.88705 0.99990 1.21713 0.99972 0.91787 0.99189 1.28693 1.02470 0.43945 0.93340 1.93485 1.96700 1.26301 1.33861 1.93487 1.96699 1.26305 1.33852 1.21713 0.99964 0.91811 0.99166 1.21270 0.97510 0.88657 1.00002 1.20335 0.98496 0.91000 1.07522 1.21156 0.94449 0.97724 1.05900 0.92505 0.92494 0.85173 0.86014 0.76782 0.90614 0.90600 0.81335 0.80838 0.83137 0.83135 0.80839 0.81336 0.86416 0.85458 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 -24.57 17.40 -26.63 -0.46 -25.03 16 2 C 0.50 16.71 8.13 36.01 0.29 17.00 16 3 O -0.69 -24.69 18.00 -20.22 -0.36 -25.06 16 4 C 0.00 -0.11 5.30 36.01 0.19 0.08 16 5 O -0.29 -7.06 9.67 -39.59 -0.38 -7.44 16 6 C 0.09 1.82 6.69 -39.24 -0.26 1.56 16 7 C -0.12 -1.84 9.98 -39.46 -0.39 -2.24 16 8 C -0.15 -1.79 9.89 -39.40 -0.39 -2.18 16 9 C 0.16 1.68 6.66 -83.70 -0.56 1.13 16 10 N -0.75 -4.97 5.73 -59.77 -0.34 -5.31 16 11 C 0.17 0.69 5.03 -5.20 -0.03 0.66 16 12 C -0.09 -0.25 5.25 -104.53 -0.55 -0.80 16 13 C -0.06 -0.14 9.68 -39.63 -0.38 -0.52 16 14 C -0.11 -0.51 9.75 -39.25 -0.38 -0.90 16 15 C 0.33 2.41 9.80 -38.72 -0.38 2.03 16 16 O -0.67 -9.67 17.25 -57.73 -1.00 -10.67 16 17 O -0.67 -9.67 17.25 -57.73 -1.00 -10.67 16 18 C -0.11 -0.51 9.75 -39.25 -0.38 -0.90 16 19 C -0.06 -0.14 9.68 -39.63 -0.38 -0.52 16 20 C -0.15 -1.86 9.31 -39.40 -0.37 -2.22 16 21 C -0.17 -2.79 9.03 -39.46 -0.36 -3.14 16 22 H 0.06 1.32 7.66 -51.93 -0.40 0.93 16 23 H 0.06 1.33 7.66 -51.93 -0.40 0.93 16 24 H 0.13 2.02 8.06 -52.49 -0.42 1.60 16 25 H 0.12 1.15 8.06 -52.48 -0.42 0.73 16 26 H 0.40 2.11 8.48 -40.82 -0.35 1.76 16 27 H 0.08 0.29 7.88 -51.93 -0.41 -0.12 16 28 H 0.08 0.29 7.90 -51.93 -0.41 -0.12 16 29 H 0.17 0.11 8.06 -52.48 -0.42 -0.32 16 30 H 0.17 0.83 7.77 -52.49 -0.41 0.43 16 31 H 0.33 3.89 8.90 45.56 0.41 4.30 16 32 H 0.33 3.89 8.90 45.56 0.41 4.30 16 33 H 0.17 0.83 7.77 -52.49 -0.41 0.43 16 34 H 0.17 0.11 8.06 -52.48 -0.42 -0.32 16 35 H 0.12 1.11 6.73 -52.48 -0.35 0.76 16 36 H 0.13 2.04 6.29 -52.49 -0.33 1.71 16 LS Contribution 327.42 15.07 4.93 4.93 Total: -1.00 -45.94 327.42 -7.28 -53.22 By element: Atomic # 1 Polarization: 21.32 SS G_CDS: -4.34 Total: 16.98 kcal Atomic # 6 Polarization: 13.37 SS G_CDS: -4.33 Total: 9.04 kcal Atomic # 7 Polarization: -4.97 SS G_CDS: -0.34 Total: -5.31 kcal Atomic # 8 Polarization: -75.66 SS G_CDS: -3.20 Total: -78.86 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -45.94 -7.28 -53.22 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. REAL300018329492.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 59.441 kcal (2) G-P(sol) polarization free energy of solvation -45.939 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.502 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.281 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.220 kcal (6) G-S(sol) free energy of system = (1) + (5) 6.221 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.15 seconds