Wall clock time and date at job start Fri Jan 17 2020 01:02:55 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 1.21928 * 1 3 3 O 1.21923 * 119.99764 * 2 1 4 4 C 1.50699 * 119.99991 * 180.02562 * 2 1 3 5 5 H 1.09006 * 109.47110 * 336.61446 * 4 2 1 6 6 C 1.53178 * 109.47789 * 216.60519 * 4 2 1 7 7 C 1.53147 * 108.88474 * 183.43973 * 6 4 2 8 8 C 1.52851 * 117.67835 * 268.50419 * 7 6 4 9 9 C 1.52804 * 117.75115 * 199.62403 * 7 6 4 10 10 C 1.53155 * 115.01239 * 53.93602 * 7 6 4 11 11 C 1.53184 * 108.87582 * 306.06185 * 10 7 6 12 12 C 1.52937 * 109.47667 * 96.62134 * 4 2 1 13 13 H 1.09007 * 109.35278 * 303.05346 * 12 4 2 14 14 N 1.46904 * 109.41467 * 62.87073 * 12 4 2 15 15 H 1.00901 * 109.46414 * 306.23587 * 14 12 4 16 16 H 1.00894 * 109.46606 * 66.23286 * 14 12 4 17 17 C 1.46901 * 109.47067 * 186.23659 * 14 12 4 18 18 C 1.50705 * 109.46770 * 179.97438 * 17 14 12 19 19 C 1.38342 * 119.93562 * 269.72255 * 18 17 14 20 20 C 1.38401 * 120.23999 * 179.76715 * 19 18 17 21 21 C 1.37955 * 120.12117 * 0.51063 * 20 19 18 22 22 C 1.39405 * 119.87532 * 359.74585 * 21 20 19 23 Xx 1.56999 * 120.11993 * 179.97438 * 22 21 20 24 23 O 1.42001 * 120.00144 * 180.02562 * 23 22 21 25 24 O 1.42001 * 120.00146 * 0.02607 * 23 22 21 26 25 C 1.37993 * 119.93440 * 89.99969 * 18 17 14 27 26 H 1.09007 * 109.56665 * 303.25930 * 6 4 2 28 27 H 1.08995 * 109.57120 * 63.61337 * 6 4 2 29 28 H 1.08998 * 117.50492 * 359.72599 * 8 7 6 30 29 H 1.08998 * 117.50294 * 144.77686 * 8 7 6 31 30 H 1.08997 * 117.50480 * 215.11172 * 9 7 6 32 31 H 1.09002 * 117.50299 * 0.12182 * 9 7 6 33 32 H 1.09001 * 109.57825 * 186.24472 * 10 7 6 34 33 H 1.09001 * 109.56860 * 65.87660 * 10 7 6 35 34 H 1.08994 * 109.47377 * 296.56954 * 11 10 7 36 35 H 1.09001 * 109.47167 * 176.56091 * 11 10 7 37 36 H 1.08999 * 109.47150 * 299.99650 * 17 14 12 38 37 H 1.08999 * 109.46899 * 60.00072 * 17 14 12 39 38 H 1.08001 * 119.88589 * 0.02562 * 19 18 17 40 39 H 1.07997 * 119.93690 * 180.23580 * 20 19 18 41 40 H 1.07999 * 120.05701 * 179.77012 * 21 20 19 42 41 H 0.96700 * 114.00026 * 179.97438 * 24 23 22 43 42 H 0.96694 * 114.00177 * 180.02562 * 25 23 22 44 43 H 1.07998 * 120.06809 * 359.95242 * 26 18 17 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3375 -2.0916 0.4070 6 6 3.2321 -1.1682 0.8606 7 6 4.0311 -2.4723 0.7813 8 6 3.7478 -3.5436 1.8341 9 6 5.0541 -2.7481 1.8823 10 6 4.3669 -2.9407 -0.6377 11 6 3.0721 -3.0225 -1.4521 12 6 2.3717 -1.6629 -1.4330 13 1 1.4786 -1.7067 -2.0565 14 7 3.2831 -0.6368 -1.9569 15 1 2.8589 0.2731 -1.8554 16 1 4.1504 -0.6629 -1.4421 17 6 3.5489 -0.8974 -3.3779 18 6 4.4834 0.1557 -3.9155 19 6 3.9712 1.3162 -4.4677 20 6 4.8237 2.2896 -4.9588 21 6 6.1896 2.1025 -4.9097 22 6 6.7109 0.9327 -4.3592 23 8 8.7927 -0.4793 -3.7400 24 8 9.1414 1.7082 -4.8089 25 6 5.8480 -0.0420 -3.8612 26 1 3.8408 -0.3439 0.4887 27 1 2.9479 -0.9765 1.8952 28 1 2.9943 -3.3204 2.5893 29 1 3.8044 -4.5857 1.5196 30 1 5.9702 -3.2668 1.5998 31 1 5.1604 -2.0013 2.6692 32 1 4.8350 -3.9242 -0.5965 33 1 5.0480 -2.2296 -1.1052 34 1 2.4157 -3.7756 -1.0163 35 1 3.3066 -3.2961 -2.4808 36 1 4.0071 -1.8803 -3.4875 37 1 2.6119 -0.8692 -3.9340 38 1 2.9025 1.4651 -4.5119 39 1 4.4187 3.1954 -5.3854 40 1 6.8538 2.8612 -5.2966 41 1 9.7586 -0.5238 -3.7486 42 1 10.0786 1.4839 -4.7296 43 1 6.2466 -0.9499 -3.4333 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=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 REAL300018538969.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:02:55 Heat of formation + Delta-G solvation = 106.848711 kcal Electronic energy + Delta-G solvation = -26447.306997 eV Core-core repulsion = 22617.859235 eV Total energy + Delta-G solvation = -3829.447762 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.44 seconds Orbital eigenvalues (eV) -43.56410 -41.42822 -39.32133 -38.74640 -35.46640 -34.22370 -33.48800 -33.30403 -32.73192 -32.66941 -32.45585 -29.08972 -28.28661 -25.08567 -24.60632 -23.70699 -23.47777 -23.07952 -20.76622 -20.25175 -19.66644 -19.06012 -18.32160 -17.56097 -17.51254 -16.80170 -16.65308 -16.44841 -15.82295 -15.76641 -15.59079 -15.39801 -15.16578 -15.11811 -15.00329 -14.83353 -14.57976 -14.39889 -14.19963 -13.97558 -13.46052 -13.40840 -13.12264 -12.75406 -12.59343 -12.38202 -12.03989 -11.51069 -11.40769 -11.34904 -11.27039 -11.26086 -10.87822 -10.15245 -9.55204 -9.41626 -8.95409 -6.48486 -3.36071 -1.34482 -1.07977 0.28670 1.32705 1.67335 2.10823 2.15345 2.41211 2.48657 2.54836 2.64007 2.75001 2.87218 2.98335 2.99519 3.14392 3.20161 3.25703 3.33354 3.38534 3.54421 3.61083 3.66298 3.68414 3.81678 3.89466 3.93877 3.97838 4.11746 4.12128 4.21283 4.30970 4.36595 4.42247 4.47442 4.52330 4.58889 4.59772 4.84931 4.96894 5.05588 5.12165 5.19126 6.26946 6.45679 8.63674 8.94127 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.660 6.660 2 C 0.483 3.517 3 O -0.688 6.688 4 C -0.176 4.176 5 H 0.110 0.890 6 C -0.072 4.072 7 C -0.146 4.146 8 C -0.165 4.165 9 C -0.169 4.169 10 C -0.094 4.094 11 C -0.139 4.139 12 C 0.053 3.947 13 H 0.137 0.863 14 N -0.506 5.506 15 H 0.440 0.560 16 H 0.421 0.579 17 C 0.041 3.959 18 C -0.115 4.115 19 C -0.080 4.080 20 C -0.068 4.068 21 C -0.082 4.082 22 C 0.306 3.694 23 O -0.657 6.657 24 O -0.640 6.640 25 C -0.091 4.091 26 H 0.068 0.932 27 H 0.082 0.918 28 H 0.098 0.902 29 H 0.096 0.904 30 H 0.096 0.904 31 H 0.098 0.902 32 H 0.088 0.912 33 H 0.059 0.941 34 H 0.111 0.889 35 H 0.084 0.916 36 H 0.144 0.856 37 H 0.151 0.849 38 H 0.166 0.834 39 H 0.177 0.823 40 H 0.179 0.821 41 H 0.341 0.659 42 H 0.343 0.657 43 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.302 -5.474 -9.638 11.890 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 -0.572 6.572 2 C 0.316 3.684 3 O -0.605 6.605 4 C -0.197 4.197 5 H 0.128 0.872 6 C -0.110 4.110 7 C -0.146 4.146 8 C -0.202 4.202 9 C -0.206 4.206 10 C -0.132 4.132 11 C -0.176 4.176 12 C -0.049 4.049 13 H 0.155 0.845 14 N -0.005 5.005 15 H 0.280 0.720 16 H 0.256 0.744 17 C -0.081 4.081 18 C -0.116 4.116 19 C -0.098 4.098 20 C -0.085 4.085 21 C -0.100 4.100 22 C 0.293 3.707 23 O -0.486 6.486 24 O -0.470 6.470 25 C -0.109 4.109 26 H 0.087 0.913 27 H 0.101 0.899 28 H 0.117 0.883 29 H 0.114 0.886 30 H 0.114 0.886 31 H 0.117 0.883 32 H 0.107 0.893 33 H 0.077 0.923 34 H 0.129 0.871 35 H 0.103 0.897 36 H 0.162 0.838 37 H 0.169 0.831 38 H 0.184 0.816 39 H 0.194 0.806 40 H 0.196 0.804 41 H 0.178 0.822 42 H 0.179 0.821 43 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 2.471 -5.156 -9.837 11.378 hybrid contribution 2.646 -0.398 0.426 2.709 sum 5.116 -5.554 -9.411 12.066 Atomic orbital electron populations 1.90817 1.17325 1.89680 1.59414 1.18243 0.86758 0.85550 0.77867 1.90719 1.73560 1.33476 1.62792 1.23183 0.99604 1.07133 0.89790 0.87179 1.21081 0.94053 0.93571 1.02258 1.21635 1.03771 0.98249 0.90945 1.23051 0.99715 0.96346 1.01108 1.23036 0.93564 1.03475 1.00552 1.21294 0.95708 1.02701 0.93480 1.22171 0.98580 0.95011 1.01883 1.23210 0.93476 0.87436 1.00825 0.84537 1.44794 1.20228 1.21515 1.14010 0.72033 0.74428 1.22543 1.03871 1.01210 0.80508 1.19364 0.89287 0.97277 1.05661 1.21798 1.02884 0.91345 0.93779 1.21444 0.87658 1.00883 0.98537 1.21982 0.94600 0.96652 0.96753 1.28544 0.46926 0.93710 1.01504 1.93424 1.23814 1.44385 1.86986 1.93454 1.24230 1.42701 1.86585 1.21409 0.88580 1.01573 0.99370 0.91349 0.89887 0.88310 0.88593 0.88564 0.88312 0.89311 0.92266 0.87094 0.89746 0.83815 0.83086 0.81617 0.80568 0.80374 0.82249 0.82101 0.80707 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 23. 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 -0.66 -9.90 18.00 -20.23 -0.36 -10.27 16 2 C 0.48 4.21 6.51 36.01 0.23 4.44 16 3 O -0.69 -7.30 15.79 -20.23 -0.32 -7.62 16 4 C -0.18 -0.02 2.41 -91.71 -0.22 -0.24 16 5 H 0.11 0.16 8.14 -51.93 -0.42 -0.27 16 6 C -0.07 0.07 4.26 -26.56 -0.11 -0.05 16 7 C -0.15 0.56 1.97 -154.53 -0.31 0.25 16 8 C -0.17 0.41 9.93 -26.79 -0.27 0.14 16 9 C -0.17 0.44 9.99 -26.82 -0.27 0.17 16 10 C -0.09 0.71 5.24 -26.56 -0.14 0.57 16 11 C -0.14 1.26 5.17 -26.66 -0.14 1.12 16 12 C 0.05 -0.38 2.21 -67.77 -0.15 -0.53 16 13 H 0.14 -1.08 8.07 -51.93 -0.42 -1.50 16 14 N -0.51 5.14 1.36 -108.05 -0.15 4.99 16 15 H 0.44 -3.40 6.54 -39.29 -0.26 -3.66 16 16 H 0.42 -4.52 4.98 -39.30 -0.20 -4.72 16 17 C 0.04 -0.56 5.23 -4.97 -0.03 -0.58 16 18 C -0.12 1.28 5.35 -104.67 -0.56 0.72 16 19 C -0.08 0.86 9.70 -39.48 -0.38 0.48 16 20 C -0.07 0.63 10.03 -39.62 -0.40 0.23 16 21 C -0.08 0.51 9.75 -39.25 -0.38 0.13 16 22 C 0.31 -1.19 9.80 -38.72 -0.38 -1.57 16 23 O -0.66 -2.46 17.25 -57.73 -1.00 -3.45 16 24 O -0.64 -2.87 17.25 -57.73 -1.00 -3.87 16 25 C -0.09 0.73 9.40 -39.25 -0.37 0.36 16 26 H 0.07 -0.11 6.57 -51.93 -0.34 -0.45 16 27 H 0.08 0.18 8.09 -51.93 -0.42 -0.24 16 28 H 0.10 -0.12 8.14 -51.93 -0.42 -0.54 16 29 H 0.10 -0.32 8.14 -51.93 -0.42 -0.74 16 30 H 0.10 -0.31 8.14 -51.93 -0.42 -0.74 16 31 H 0.10 -0.16 8.14 -51.93 -0.42 -0.58 16 32 H 0.09 -0.63 8.09 -51.93 -0.42 -1.05 16 33 H 0.06 -0.57 6.66 -51.93 -0.35 -0.91 16 34 H 0.11 -0.85 8.14 -51.93 -0.42 -1.27 16 35 H 0.08 -1.03 6.56 -51.93 -0.34 -1.37 16 36 H 0.14 -2.25 6.31 -51.93 -0.33 -2.57 16 37 H 0.15 -2.36 8.04 -51.93 -0.42 -2.78 16 38 H 0.17 -2.13 8.06 -52.49 -0.42 -2.55 16 39 H 0.18 -2.00 8.06 -52.49 -0.42 -2.43 16 40 H 0.18 -0.99 7.77 -52.49 -0.41 -1.40 16 41 H 0.34 0.62 8.90 45.56 0.41 1.03 16 42 H 0.34 0.73 8.90 45.56 0.41 1.14 16 43 H 0.18 -1.51 7.77 -52.49 -0.41 -1.92 16 LS Contribution 344.83 15.07 5.20 5.20 Total: 0.00 -30.54 344.83 -8.36 -38.90 By element: Atomic # 1 Polarization: -22.65 SS G_CDS: -6.87 Total: -29.52 kcal Atomic # 6 Polarization: 9.50 SS G_CDS: -3.86 Total: 5.64 kcal Atomic # 7 Polarization: 5.14 SS G_CDS: -0.15 Total: 4.99 kcal Atomic # 8 Polarization: -22.53 SS G_CDS: -2.67 Total: -25.20 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -30.54 -8.36 -38.90 kcal The number of atoms in the molecule is 43 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. REAL300018538969.mol2 44 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 145.746 kcal (2) G-P(sol) polarization free energy of solvation -30.536 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.361 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.898 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.849 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.44 seconds