Wall clock time and date at job start Mon Jan 13 2020 21:39:31 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 1.21921 * 1 3 3 O 1.21924 * 120.00062 * 2 1 4 4 C 1.50695 * 119.99860 * 179.97438 * 2 1 3 5 5 C 1.54140 * 110.58673 * 254.29884 * 4 2 1 6 6 C 1.51193 * 103.98335 * 118.54565 * 5 4 2 7 7 C 1.46287 * 125.28331 * 179.97438 * 6 5 4 8 8 O 1.21728 * 120.00107 * 6.43917 * 7 6 5 9 9 N 1.34781 * 120.00309 * 186.43213 * 7 6 5 10 10 C 1.46920 * 120.63132 * 185.56708 * 9 7 6 11 11 C 1.53621 * 108.54676 * 126.36664 * 10 9 7 12 12 C 1.53040 * 109.23906 * 54.85700 * 11 10 9 13 Xx 1.57008 * 109.45928 * 178.49218 * 12 11 10 14 13 O 1.41999 * 119.99729 * 270.06392 * 13 12 11 15 14 O 1.42004 * 119.99845 * 90.06415 * 13 12 11 16 15 C 1.53040 * 109.53559 * 298.50899 * 12 11 10 17 16 C 1.46926 * 120.62832 * 5.84226 * 9 7 6 18 17 N 1.29438 * 109.43954 * 359.74300 * 6 5 4 19 18 N 1.39339 * 113.98631 * 0.44374 * 18 6 5 20 19 C 1.39604 * 125.53962 * 179.81426 * 19 18 6 21 20 C 1.38970 * 120.07584 * 359.69933 * 20 19 18 22 21 C 1.38087 * 119.91859 * 180.27579 * 21 20 19 23 22 C 1.38300 * 120.07871 * 359.50836 * 22 21 20 24 23 C 1.38304 * 120.15841 * 0.46870 * 23 22 21 25 24 C 1.38083 * 120.08201 * 359.78802 * 24 23 22 26 25 H 1.09003 * 110.52252 * 131.34416 * 4 2 1 27 26 H 1.08995 * 110.52939 * 237.17267 * 5 4 2 28 27 H 1.09002 * 110.52681 * 359.78458 * 5 4 2 29 28 H 1.09002 * 109.58467 * 246.20046 * 10 9 7 30 29 H 1.08998 * 109.58795 * 6.61978 * 10 9 7 31 30 H 1.08992 * 109.63563 * 294.86572 * 11 10 9 32 31 H 1.09001 * 109.45756 * 174.73620 * 11 10 9 33 32 H 1.08996 * 109.45287 * 58.52440 * 12 11 10 34 33 H 0.96698 * 113.99741 * 180.02562 * 14 13 12 35 34 H 0.96695 * 113.99394 * 180.02562 * 15 13 12 36 35 H 1.09005 * 109.49951 * 301.41192 * 16 12 11 37 36 H 1.09008 * 109.52679 * 181.33480 * 16 12 11 38 37 H 1.09004 * 109.58747 * 353.37369 * 17 9 7 39 38 H 1.08999 * 109.58424 * 113.65677 * 17 9 7 40 39 H 1.07995 * 120.04193 * 359.97438 * 21 20 19 41 40 H 1.08003 * 119.96543 * 179.72126 * 22 21 20 42 41 H 1.07999 * 119.92272 * 180.21020 * 23 22 21 43 42 H 1.08003 * 119.95522 * 179.76709 * 24 23 22 44 43 H 1.07995 * 120.04131 * 179.97438 * 25 24 23 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 1.9727 -1.3051 0.0006 5 6 2.5818 -1.5786 1.3898 6 6 1.9221 -2.8654 1.8311 7 6 2.1699 -3.5502 3.0998 8 8 2.8714 -3.0279 3.9465 9 7 1.6214 -4.7594 3.3315 10 6 1.7597 -5.4051 4.6439 11 6 0.3598 -5.7780 5.1549 12 6 -0.3486 -6.6361 4.1042 13 8 -1.9199 -8.2531 5.3798 14 8 -2.8922 -6.2282 4.3779 15 6 -0.5064 -5.8342 2.8103 16 6 0.8789 -5.4594 2.2744 17 7 1.1003 -3.2647 0.9142 18 7 1.0518 -2.4342 -0.2036 19 6 0.2545 -2.6373 -1.3314 20 6 -0.5778 -3.7478 -1.4052 21 6 -1.3608 -3.9485 -2.5247 22 6 -1.3250 -3.0406 -3.5674 23 6 -0.4983 -1.9341 -3.4972 24 6 0.2914 -1.7297 -2.3831 25 1 2.7477 -1.2992 -0.7658 26 1 3.6614 -1.7087 1.3149 27 1 2.3424 -0.7683 2.0784 28 1 2.3677 -6.3046 4.5462 29 1 2.2336 -4.7155 5.3423 30 1 -0.2181 -4.8715 5.3342 31 1 0.4505 -6.3414 6.0837 32 1 0.2425 -7.5304 3.9074 33 1 -2.8277 -8.4251 5.6650 34 1 -3.7199 -6.5663 4.7461 35 1 -1.0763 -4.9270 3.0117 36 1 -1.0320 -6.4371 2.0698 37 1 0.7713 -4.8055 1.4090 38 1 1.4178 -6.3618 1.9857 39 1 -0.6085 -4.4555 -0.5900 40 1 -2.0045 -4.8136 -2.5848 41 1 -1.9410 -3.1983 -4.4404 42 1 -0.4702 -1.2292 -4.3150 43 1 0.9370 -0.8656 -2.3292 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850661.mol2 44 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 21:39:31 Heat of formation + Delta-G solvation = 24.233752 kcal Electronic energy + Delta-G solvation = -31654.366515 eV Core-core repulsion = 27129.005743 eV Total energy + Delta-G solvation = -4525.360771 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.155 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -41.11681 -39.88281 -38.31994 -37.84070 -36.84251 -33.74564 -32.95654 -32.42713 -32.04315 -31.50994 -30.94709 -30.81698 -30.06349 -28.71563 -26.12626 -24.32764 -23.93270 -23.18991 -22.02105 -21.26574 -20.71858 -19.31589 -18.57928 -17.66305 -16.92598 -16.53946 -16.08455 -15.71185 -15.35391 -15.11172 -14.98873 -14.64239 -14.45415 -14.28060 -13.89435 -13.86329 -13.76878 -13.63205 -13.47356 -13.37375 -13.02113 -13.00633 -12.96157 -12.56227 -12.30665 -12.10560 -11.92884 -11.70967 -11.60883 -11.41503 -11.17437 -10.73292 -10.62198 -10.04879 -9.69329 -9.58661 -9.54795 -9.42641 -8.58560 -8.53764 -7.94382 -7.83654 -7.75754 -6.76908 -4.97359 -1.40998 0.88034 1.77940 2.01731 2.08250 2.63388 2.97253 3.39175 3.50479 3.77694 3.81032 4.05857 4.16936 4.25912 4.41862 4.48145 4.69425 4.75885 4.85658 4.93858 5.07249 5.20877 5.25581 5.28466 5.30939 5.37653 5.51226 5.56769 5.59931 5.74303 5.77346 5.84875 5.99874 6.08374 6.17764 6.20245 6.38469 6.40516 6.58530 6.72992 6.81112 6.91425 7.13037 7.48343 7.67131 7.85376 7.95096 8.03115 10.17207 10.55421 Molecular weight = 333.16amu Principal moments of inertia in cm(-1) A = 0.011195 B = 0.004375 C = 0.003451 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2500.523013 B = 6398.723812 C = 8110.823607 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.492 3.508 3 O -0.683 6.683 4 C 0.036 3.964 5 C -0.078 4.078 6 C -0.005 4.005 7 C 0.617 3.383 8 O -0.510 6.510 9 N -0.619 5.619 10 C 0.134 3.866 11 C -0.190 4.190 12 C 0.388 3.612 13 O -0.752 6.752 14 O -0.717 6.717 15 C -0.180 4.180 16 C 0.086 3.914 17 N -0.178 5.178 18 N -0.416 5.416 19 C 0.240 3.760 20 C -0.168 4.168 21 C -0.091 4.091 22 C -0.166 4.166 23 C -0.085 4.085 24 C -0.138 4.138 25 H 0.090 0.910 26 H 0.096 0.904 27 H 0.102 0.898 28 H 0.093 0.907 29 H 0.132 0.868 30 H 0.114 0.886 31 H 0.123 0.877 32 H 0.147 0.853 33 H 0.320 0.680 34 H 0.323 0.677 35 H 0.118 0.882 36 H 0.121 0.879 37 H 0.176 0.824 38 H 0.089 0.911 39 H 0.122 0.878 40 H 0.120 0.880 41 H 0.117 0.883 42 H 0.122 0.878 43 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.736 -15.634 0.231 16.337 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 -0.578 6.578 2 C 0.324 3.676 3 O -0.598 6.598 4 C -0.071 4.071 5 C -0.118 4.118 6 C -0.196 4.196 7 C 0.404 3.596 8 O -0.381 6.381 9 N -0.353 5.353 10 C 0.011 3.989 11 C -0.227 4.227 12 C 0.364 3.636 13 O -0.582 6.582 14 O -0.547 6.547 15 C -0.218 4.218 16 C -0.037 4.037 17 N 0.007 4.993 18 N -0.217 5.217 19 C 0.142 3.858 20 C -0.190 4.190 21 C -0.110 4.110 22 C -0.186 4.186 23 C -0.103 4.103 24 C -0.160 4.160 25 H 0.108 0.892 26 H 0.114 0.886 27 H 0.120 0.880 28 H 0.111 0.889 29 H 0.150 0.850 30 H 0.132 0.868 31 H 0.141 0.859 32 H 0.164 0.836 33 H 0.154 0.846 34 H 0.157 0.843 35 H 0.136 0.864 36 H 0.140 0.860 37 H 0.191 0.809 38 H 0.107 0.893 39 H 0.140 0.860 40 H 0.138 0.862 41 H 0.135 0.865 42 H 0.140 0.860 43 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 5.720 -15.117 -0.143 16.164 hybrid contribution -1.281 -0.208 0.917 1.589 sum 4.439 -15.325 0.774 15.974 Atomic orbital electron populations 1.90733 1.16860 1.89506 1.60707 1.18131 0.86706 0.85205 0.77537 1.90720 1.73958 1.32479 1.62597 1.24202 0.93412 0.92841 0.96599 1.21574 1.00565 0.94049 0.95611 1.24078 1.01038 0.99730 0.94735 1.16676 0.78951 0.79229 0.84727 1.90879 1.36866 1.65062 1.45247 1.48256 1.54831 1.19025 1.13166 1.21970 0.91463 0.99921 0.85571 1.23367 0.95342 1.03005 1.01006 1.31830 0.44683 0.97431 0.89696 1.93461 1.24963 1.57308 1.82503 1.93491 1.29329 1.52267 1.79610 1.23241 0.99572 1.03967 0.94983 1.23355 0.86215 1.00664 0.93508 1.73353 1.13045 1.17348 0.95527 1.48203 1.40961 1.20804 1.11743 1.17221 0.90439 0.94349 0.83744 1.20586 0.99973 0.98506 0.99906 1.20802 0.98085 0.98957 0.93163 1.20916 1.01813 0.96270 0.99582 1.20848 0.95340 0.97094 0.97067 1.20723 1.03073 0.98983 0.93203 0.89201 0.88599 0.88004 0.88896 0.85050 0.86761 0.85855 0.83589 0.84639 0.84333 0.86392 0.86035 0.80872 0.89333 0.86045 0.86206 0.86542 0.86010 0.85799 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -21.84 16.20 -20.23 -0.33 -22.16 16 2 C 0.49 14.65 5.72 36.00 0.21 14.86 16 3 O -0.68 -22.55 18.00 -20.23 -0.36 -22.91 16 4 C 0.04 0.81 3.29 -68.15 -0.22 0.59 16 5 C -0.08 -1.50 6.39 -27.05 -0.17 -1.68 16 6 C -0.01 -0.09 7.06 -80.13 -0.57 -0.66 16 7 C 0.62 8.44 7.65 -13.02 -0.10 8.34 16 8 O -0.51 -8.02 16.36 5.16 0.08 -7.94 16 9 N -0.62 -5.72 2.97 -174.19 -0.52 -6.23 16 10 C 0.13 0.79 6.44 -3.49 -0.02 0.77 16 11 C -0.19 -1.29 6.10 -26.39 -0.16 -1.45 16 12 C 0.39 3.27 5.51 -26.69 -0.15 3.12 16 13 O -0.75 -13.78 17.78 -57.73 -1.03 -14.81 16 14 O -0.72 -13.44 16.95 -57.73 -0.98 -14.41 16 15 C -0.18 -1.55 5.25 -26.61 -0.14 -1.69 16 16 C 0.09 0.67 6.30 -3.71 -0.02 0.65 16 17 N -0.18 -3.01 7.56 34.92 0.26 -2.75 16 18 N -0.42 -8.53 3.55 -52.30 -0.19 -8.72 16 19 C 0.24 4.75 6.15 -83.78 -0.51 4.23 16 20 C -0.17 -2.76 9.64 -39.37 -0.38 -3.14 16 21 C -0.09 -1.31 10.04 -39.61 -0.40 -1.71 16 22 C -0.17 -2.40 10.04 -39.53 -0.40 -2.79 16 23 C -0.08 -1.39 10.04 -39.61 -0.40 -1.79 16 24 C -0.14 -2.76 8.50 -39.37 -0.33 -3.10 16 25 H 0.09 1.89 8.14 -51.93 -0.42 1.47 16 26 H 0.10 1.56 8.14 -51.93 -0.42 1.14 16 27 H 0.10 2.20 7.73 -51.93 -0.40 1.79 16 28 H 0.09 0.25 8.14 -51.93 -0.42 -0.17 16 29 H 0.13 0.87 7.04 -51.93 -0.37 0.50 16 30 H 0.11 1.02 8.14 -51.93 -0.42 0.59 16 31 H 0.12 0.69 8.14 -51.93 -0.42 0.27 16 32 H 0.15 0.66 8.14 -51.93 -0.42 0.23 16 33 H 0.32 5.34 8.90 45.56 0.41 5.74 16 34 H 0.32 5.49 8.90 45.56 0.41 5.89 16 35 H 0.12 1.39 7.98 -51.93 -0.41 0.98 16 36 H 0.12 0.93 8.14 -51.92 -0.42 0.51 16 37 H 0.18 1.87 3.70 -126.37 -0.47 1.40 16 38 H 0.09 0.38 8.14 -51.93 -0.42 -0.04 16 39 H 0.12 1.74 7.66 -52.49 -0.40 1.33 16 40 H 0.12 1.33 8.06 -52.48 -0.42 0.91 16 41 H 0.12 1.33 8.06 -52.49 -0.42 0.91 16 42 H 0.12 1.70 8.06 -52.48 -0.42 1.28 16 43 H 0.12 2.77 6.38 -52.49 -0.34 2.44 16 LS Contribution 361.08 15.07 5.44 5.44 Total: -1.00 -45.15 361.08 -7.61 -52.75 By element: Atomic # 1 Polarization: 33.41 SS G_CDS: -6.23 Total: 27.19 kcal Atomic # 6 Polarization: 18.33 SS G_CDS: -3.77 Total: 14.56 kcal Atomic # 7 Polarization: -17.26 SS G_CDS: -0.44 Total: -17.70 kcal Atomic # 8 Polarization: -79.62 SS G_CDS: -2.61 Total: -82.24 kcal Total LS contribution 5.44 Total: 5.44 kcal Total: -45.15 -7.61 -52.75 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. REAL300009850661.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 76.987 kcal (2) G-P(sol) polarization free energy of solvation -45.147 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.840 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.606 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.753 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.234 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds