Wall clock time and date at job start Fri Jan 17 2020 01:31:02 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 1.21919 * 1 3 3 O 1.21924 * 120.00184 * 2 1 4 4 C 1.50708 * 120.00284 * 179.97438 * 2 1 3 5 5 N 1.46903 * 109.46770 * 16.44108 * 4 2 1 6 6 C 1.46898 * 110.99689 * 85.02633 * 5 4 2 7 7 C 1.50702 * 109.47200 * 174.78495 * 6 5 4 8 8 C 1.37944 * 120.06222 * 100.76204 * 7 6 5 9 9 C 1.38393 * 120.12585 * 180.25625 * 8 7 6 10 10 C 1.38355 * 120.24063 * 359.44480 * 9 8 7 11 11 C 1.38000 * 120.11840 * 0.55610 * 10 9 8 12 12 C 1.39371 * 119.88083 * 359.72382 * 11 10 9 13 Xx 1.56999 * 120.12416 * 180.02562 * 12 11 10 14 13 O 1.41998 * 119.99735 * 188.14906 * 13 12 11 15 14 O 1.42001 * 119.99610 * 8.15207 * 13 12 11 16 15 C 1.50698 * 109.47018 * 256.44431 * 4 2 1 17 16 C 1.38251 * 119.97176 * 79.72028 * 16 4 2 18 17 C 1.38285 * 120.10968 * 179.76343 * 17 16 4 19 18 C 1.38121 * 120.05873 * 0.51574 * 18 17 16 20 19 C 1.38755 * 119.94171 * 359.73983 * 19 18 17 21 20 O 1.35901 * 120.05294 * 179.97438 * 20 19 18 22 21 C 1.38166 * 119.97425 * 259.99861 * 16 4 2 23 22 H 1.08993 * 109.47070 * 136.44755 * 4 2 1 24 23 H 1.00903 * 110.99709 * 208.97637 * 5 4 2 25 24 H 1.09007 * 109.47352 * 54.78587 * 6 5 4 26 25 H 1.08997 * 109.47427 * 294.78593 * 6 5 4 27 26 H 1.08003 * 119.93815 * 359.97438 * 8 7 6 28 27 H 1.08000 * 119.88543 * 179.70732 * 9 8 7 29 28 H 1.07995 * 119.94080 * 180.27529 * 10 9 8 30 29 H 1.07998 * 120.05960 * 179.69581 * 11 10 9 31 30 H 0.96704 * 113.99583 * 185.02607 * 14 13 12 32 31 H 0.96697 * 113.99460 * 180.02562 * 15 13 12 33 32 H 1.07996 * 119.94292 * 0.02562 * 17 16 4 34 33 H 1.07998 * 119.97172 * 180.23152 * 18 17 16 35 34 H 1.07996 * 120.02962 * 179.72344 * 19 18 17 36 35 H 0.96694 * 114.00013 * 270.02251 * 21 20 19 37 36 H 1.07997 * 120.02336 * 359.95967 * 22 16 4 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 7 1.0672 -2.3936 -0.3909 6 6 0.9886 -2.5127 -1.8530 7 6 0.1556 -3.7152 -2.2149 8 6 -1.1593 -3.5544 -2.6000 9 6 -1.9271 -4.6582 -2.9276 10 6 -1.3779 -5.9273 -2.8820 11 6 -0.0637 -6.0998 -2.4982 12 6 0.7125 -4.9922 -2.1616 13 8 2.9452 -4.0788 -1.2176 14 8 2.8247 -6.4562 -1.8367 15 6 2.5124 -1.5730 1.3819 16 6 1.6813 -2.0856 2.3606 17 6 2.1746 -2.3370 3.6278 18 6 3.4968 -2.0665 3.9217 19 6 4.3316 -1.5471 2.9426 20 8 5.6328 -1.2796 3.2295 21 6 3.8358 -1.3007 1.6709 22 1 2.7994 -1.2477 -0.7075 23 1 1.3491 -3.2669 0.0284 24 1 1.9921 -2.6293 -2.2625 25 1 0.5295 -1.6148 -2.2666 26 1 -1.5917 -2.5656 -2.6416 27 1 -2.9574 -4.5282 -3.2240 28 1 -1.9802 -6.7849 -3.1430 29 1 0.3626 -7.0913 -2.4582 30 1 3.8771 -4.2732 -1.0476 31 1 3.7459 -6.4747 -1.5432 32 1 0.6461 -2.2939 2.1340 33 1 1.5244 -2.7410 4.3896 34 1 3.8805 -2.2589 4.9127 35 1 5.7870 -0.3833 3.5578 36 1 4.4836 -0.8967 0.9070 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 REAL300018695746.mol2 37 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 01:31:02 Heat of formation + Delta-G solvation = 15.754438 kcal Electronic energy + Delta-G solvation = -24847.995987 eV Core-core repulsion = 20919.732204 eV Total energy + Delta-G solvation = -3928.263783 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 = 4.96 seconds Orbital eigenvalues (eV) -39.82541 -39.36744 -37.65259 -36.13259 -35.09571 -32.30230 -32.26323 -31.49684 -31.00456 -30.82189 -30.20668 -29.10971 -26.28081 -23.96525 -22.75158 -22.11182 -21.30834 -21.11773 -18.28117 -17.26218 -16.75717 -15.97687 -15.88491 -15.37694 -15.23253 -14.83904 -14.70930 -14.28633 -14.14252 -13.87982 -13.42811 -13.37148 -13.31011 -13.10617 -12.77921 -12.50898 -12.28583 -12.17801 -11.82322 -11.69460 -11.34389 -10.92628 -10.91010 -9.98743 -9.69730 -9.57424 -9.44890 -9.36411 -8.56544 -8.42306 -8.16911 -7.79108 -7.71065 -7.62302 -6.72567 -4.87471 -1.62649 0.60255 0.71424 1.76385 1.85036 3.08849 4.05909 4.11216 4.32001 4.51136 4.60264 4.66314 4.70119 4.96779 5.14037 5.16977 5.39721 5.49607 5.50387 5.64775 5.72105 5.82238 5.87727 5.91342 6.04421 6.07158 6.18967 6.20704 6.33870 6.41728 6.49591 6.63046 6.86229 6.90868 7.11419 7.30395 7.56509 7.85128 8.00235 8.14082 8.25229 10.37737 10.84439 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.015787 B = 0.005657 C = 0.004773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1773.169755 B = 4948.118773 C = 5864.966570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.509 3.491 3 O -0.686 6.686 4 C 0.065 3.935 5 N -0.611 5.611 6 C 0.104 3.896 7 C -0.063 4.063 8 C -0.062 4.062 9 C -0.114 4.114 10 C -0.086 4.086 11 C -0.117 4.117 12 C 0.312 3.688 13 O -0.661 6.661 14 O -0.741 6.741 15 C -0.031 4.031 16 C -0.109 4.109 17 C -0.110 4.110 18 C -0.158 4.158 19 C 0.095 3.905 20 O -0.503 6.503 21 C -0.129 4.129 22 H 0.060 0.940 23 H 0.346 0.654 24 H 0.079 0.921 25 H 0.094 0.906 26 H 0.168 0.832 27 H 0.152 0.848 28 H 0.158 0.842 29 H 0.166 0.834 30 H 0.325 0.675 31 H 0.318 0.682 32 H 0.132 0.868 33 H 0.122 0.878 34 H 0.121 0.879 35 H 0.385 0.615 36 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.560 -10.581 -2.124 11.716 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 -0.568 6.568 2 C 0.341 3.659 3 O -0.602 6.602 4 C -0.047 4.047 5 N -0.251 5.251 6 C -0.024 4.024 7 C -0.064 4.064 8 C -0.080 4.080 9 C -0.132 4.132 10 C -0.104 4.104 11 C -0.134 4.134 12 C 0.299 3.701 13 O -0.488 6.488 14 O -0.563 6.563 15 C -0.032 4.032 16 C -0.128 4.128 17 C -0.128 4.128 18 C -0.176 4.176 19 C 0.051 3.949 20 O -0.312 6.312 21 C -0.148 4.148 22 H 0.077 0.923 23 H 0.169 0.831 24 H 0.096 0.904 25 H 0.112 0.888 26 H 0.185 0.815 27 H 0.170 0.830 28 H 0.176 0.824 29 H 0.184 0.816 30 H 0.161 0.839 31 H 0.151 0.849 32 H 0.150 0.850 33 H 0.140 0.860 34 H 0.139 0.861 35 H 0.240 0.760 36 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -6.610 -10.332 -2.637 12.546 hybrid contribution 3.198 -0.528 0.572 3.291 sum -3.412 -10.860 -2.065 11.569 Atomic orbital electron populations 1.90622 1.16901 1.88085 1.61151 1.18048 0.86382 0.84808 0.76650 1.90680 1.73948 1.32464 1.63081 1.22128 0.93847 0.96907 0.91809 1.60181 1.50833 1.08678 1.05419 1.21223 0.97701 0.92660 0.90801 1.20680 0.93615 0.93230 0.98887 1.21445 0.88301 1.01493 0.96776 1.21660 1.01373 0.91835 0.98310 1.21207 0.90572 0.98895 0.99726 1.21625 0.91143 1.00867 0.99795 1.28775 0.49325 0.91765 1.00202 1.93429 1.25462 1.33225 1.96733 1.93483 1.28055 1.44952 1.89798 1.19581 0.92377 0.95516 0.95693 1.21124 1.00454 0.98745 0.92436 1.20940 0.94803 1.00346 0.96722 1.21231 0.93902 1.03625 0.98880 1.18333 0.83306 1.00633 0.92640 1.84783 1.22852 1.36296 1.87298 1.21244 0.95370 1.01385 0.96814 0.92295 0.83109 0.90403 0.88779 0.81499 0.83021 0.82445 0.81623 0.83934 0.84927 0.85013 0.86006 0.86141 0.76009 0.85819 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 98. 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 -0.65 -21.67 17.42 -20.22 -0.35 -22.03 16 2 C 0.51 15.96 7.12 36.01 0.26 16.21 16 3 O -0.69 -23.83 18.00 -20.23 -0.36 -24.20 16 4 C 0.06 1.64 2.62 -70.01 -0.18 1.46 16 5 N -0.61 -13.52 4.90 -110.45 -0.54 -14.06 16 6 C 0.10 2.02 4.74 -4.98 -0.02 1.99 16 7 C -0.06 -0.96 5.38 -104.29 -0.56 -1.52 16 8 C -0.06 -0.70 9.66 -39.63 -0.38 -1.08 16 9 C -0.11 -0.88 10.04 -39.48 -0.40 -1.28 16 10 C -0.09 -0.66 10.04 -39.63 -0.40 -1.05 16 11 C -0.12 -1.35 9.76 -39.25 -0.38 -1.73 16 12 C 0.31 4.94 9.67 -38.72 -0.37 4.57 16 13 O -0.66 -14.32 12.21 -57.73 -0.71 -15.02 16 14 O -0.74 -16.46 17.28 -57.73 -1.00 -17.46 16 15 C -0.03 -0.72 4.69 -104.64 -0.49 -1.21 16 16 C -0.11 -2.32 9.00 -39.56 -0.36 -2.67 16 17 C -0.11 -1.97 10.04 -39.61 -0.40 -2.37 16 18 C -0.16 -2.74 9.99 -39.43 -0.39 -3.13 16 19 C 0.09 1.79 6.70 -39.22 -0.26 1.53 16 20 O -0.50 -8.20 13.50 -19.43 -0.26 -8.46 16 21 C -0.13 -2.79 9.61 -39.43 -0.38 -3.17 16 22 H 0.06 1.52 7.58 -51.93 -0.39 1.13 16 23 H 0.35 7.59 6.18 -39.29 -0.24 7.35 16 24 H 0.08 1.63 5.96 -51.92 -0.31 1.32 16 25 H 0.09 1.88 7.94 -51.93 -0.41 1.46 16 26 H 0.17 1.75 8.03 -52.48 -0.42 1.33 16 27 H 0.15 0.67 8.06 -52.49 -0.42 0.24 16 28 H 0.16 0.61 8.06 -52.49 -0.42 0.19 16 29 H 0.17 1.89 7.80 -52.49 -0.41 1.48 16 30 H 0.33 6.60 8.91 45.56 0.41 7.01 16 31 H 0.32 6.43 8.91 45.56 0.41 6.83 16 32 H 0.13 2.82 7.72 -52.49 -0.41 2.41 16 33 H 0.12 1.77 8.06 -52.49 -0.42 1.35 16 34 H 0.12 1.74 8.06 -52.49 -0.42 1.31 16 35 H 0.39 4.41 9.06 45.56 0.41 4.82 16 36 H 0.12 2.64 8.04 -52.49 -0.42 2.22 16 LS Contribution 320.74 15.07 4.83 4.83 Total: -1.00 -42.78 320.74 -6.60 -49.37 By element: Atomic # 1 Polarization: 43.96 SS G_CDS: -3.48 Total: 40.47 kcal Atomic # 6 Polarization: 11.27 SS G_CDS: -4.73 Total: 6.54 kcal Atomic # 7 Polarization: -13.52 SS G_CDS: -0.54 Total: -14.06 kcal Atomic # 8 Polarization: -84.48 SS G_CDS: -2.68 Total: -87.16 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -42.78 -6.60 -49.37 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. REAL300018695746.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 65.129 kcal (2) G-P(sol) polarization free energy of solvation -42.776 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.353 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.599 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.754 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.96 seconds