Wall clock time and date at job start Thu Jan 16 2020 22:54:43 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 1.22455 * 1 3 3 O 1.22458 * 120.00069 * 2 1 4 4 C 1.46395 * 120.00162 * 179.97438 * 2 1 3 5 5 C 1.36624 * 126.79589 * 0.03110 * 4 2 1 6 6 N 1.35319 * 109.76059 * 179.72833 * 5 4 2 7 7 C 1.38029 * 110.49442 * 0.41560 * 6 5 4 8 8 C 1.39009 * 133.08728 * 179.88043 * 7 6 5 9 9 C 1.38456 * 119.87660 * 179.64315 * 8 7 6 10 10 N 1.39787 * 119.76805 * 180.02562 * 9 8 7 11 11 C 1.46509 * 119.99626 * 179.97438 * 10 9 8 12 12 C 1.50699 * 109.46678 * 180.02562 * 11 10 9 13 13 C 1.38366 * 119.88031 * 269.72033 * 12 11 10 14 14 C 1.37977 * 120.12217 * 179.76444 * 13 12 11 15 15 C 1.39389 * 119.87512 * 0.54010 * 14 13 12 16 Xx 1.57000 * 120.11909 * 179.69937 * 15 14 13 17 16 O 1.42006 * 119.99819 * 180.02562 * 16 15 14 18 17 O 1.41998 * 120.00276 * 0.02562 * 16 15 14 19 18 C 1.39386 * 119.75919 * 359.72056 * 15 14 13 20 19 C 1.37973 * 119.87712 * 359.97438 * 19 15 14 21 20 C 1.39318 * 120.46116 * 0.04063 * 9 8 7 22 21 C 1.37711 * 120.21900 * 359.97438 * 21 9 8 23 22 C 1.39220 * 119.77510 * 0.02562 * 22 21 9 24 23 H 1.08006 * 125.11922 * 359.97414 * 5 4 2 25 24 H 0.97003 * 124.75540 * 180.02562 * 6 5 4 26 25 H 1.08002 * 120.06198 * 359.66996 * 8 7 6 27 26 H 0.96993 * 120.00056 * 0.02562 * 10 9 8 28 27 H 1.08997 * 109.47352 * 300.00300 * 11 10 9 29 28 H 1.08995 * 109.47130 * 60.00422 * 11 10 9 30 29 H 1.08008 * 119.93667 * 0.03359 * 13 12 11 31 30 H 1.08000 * 120.05923 * 180.23950 * 14 13 12 32 31 H 0.96700 * 113.99444 * 179.97438 * 17 16 15 33 32 H 0.96699 * 114.00329 * 180.02562 * 18 16 15 34 33 H 1.08002 * 120.06203 * 180.02562 * 19 15 14 35 34 H 1.07995 * 119.94024 * 180.02562 * 20 19 15 36 35 H 1.08001 * 119.88651 * 179.97438 * 21 9 8 37 36 H 1.07999 * 120.11442 * 179.97438 * 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 1.2245 0.0000 0.0000 3 8 1.8368 1.0605 0.0000 4 6 1.9566 -1.2678 0.0006 5 6 1.4183 -2.5235 0.0005 6 7 2.4085 -3.4458 -0.0049 7 6 3.6433 -2.8290 0.0007 8 6 4.9465 -3.3129 0.0009 9 6 6.0110 -2.4275 0.0000 10 7 7.3205 -2.9166 -0.0004 11 6 8.4506 -1.9842 -0.0018 12 6 9.7422 -2.7606 -0.0027 13 6 10.3371 -3.1102 1.1967 14 6 11.5172 -3.8252 1.2018 15 6 12.1158 -4.1856 -0.0043 16 8 14.0702 -5.3584 -1.2354 17 8 14.0721 -5.3580 1.2241 18 6 11.5150 -3.8261 -1.2096 19 6 10.3317 -3.1166 -1.2029 20 6 5.7860 -1.0526 0.0000 21 6 4.4998 -0.5607 0.0002 22 6 3.4224 -1.4424 0.0010 23 1 0.3615 -2.7466 0.0005 24 1 2.2700 -4.4059 -0.0063 25 1 5.1283 -4.3775 0.0011 26 1 7.4809 -3.8732 -0.0005 27 1 8.4033 -1.3573 -0.8922 28 1 8.4044 -1.3560 0.8877 29 1 9.8746 -2.8266 2.1306 30 1 11.9786 -4.1008 2.1385 31 1 14.8953 -5.8526 -1.1348 32 1 14.8970 -5.8523 1.1225 33 1 11.9744 -4.1031 -2.1469 34 1 9.8651 -2.8379 -2.1361 35 1 6.6233 -0.3703 -0.0003 36 1 4.3274 0.5054 0.0005 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300018030401.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 22:54:43 Heat of formation + Delta-G solvation = 75.760666 kcal Electronic energy + Delta-G solvation = -23592.030114 eV Core-core repulsion = 19663.172396 eV Total energy + Delta-G solvation = -3928.857718 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 298.114 amu Computer time = 3.38 seconds Orbital eigenvalues (eV) -40.65551 -40.39756 -37.75536 -36.39743 -34.79560 -32.34722 -32.33879 -32.13953 -31.83774 -31.70169 -30.53439 -28.80880 -27.49068 -25.37689 -23.76451 -22.73436 -21.89315 -21.51578 -20.52667 -17.89878 -17.58003 -16.58744 -16.47167 -16.20465 -15.77754 -15.34621 -15.24907 -14.73444 -14.70985 -14.29150 -14.09212 -13.92709 -13.69747 -13.63353 -13.44627 -13.01534 -12.72509 -12.62098 -12.47697 -12.41997 -12.25565 -11.46806 -10.94373 -10.46730 -10.41569 -10.36047 -10.25466 -10.09461 -9.59602 -9.21905 -8.50139 -7.50706 -7.36748 -7.34704 -7.15376 -6.58890 -5.57324 -2.33332 -0.13166 0.09695 1.76564 2.21526 2.37176 3.32562 3.33090 3.48757 3.69962 3.76622 3.87995 3.95389 4.06972 4.48234 4.61821 4.87423 4.94529 4.95571 5.16495 5.18801 5.31441 5.47987 5.51557 5.52984 5.73268 5.81464 5.90370 6.14502 6.24411 6.30252 6.59818 6.70227 6.89570 7.04291 7.20857 7.23332 7.38963 7.51786 7.63592 7.70015 7.88943 8.18790 10.64374 11.10350 Molecular weight = 298.11amu Principal moments of inertia in cm(-1) A = 0.037572 B = 0.002474 C = 0.002414 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 745.060902 B =11315.134883 C =11593.853462 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.545 3.455 3 O -0.692 6.692 4 C -0.196 4.196 5 C 0.048 3.952 6 N -0.596 5.596 7 C 0.123 3.877 8 C -0.218 4.218 9 C 0.218 3.782 10 N -0.753 5.753 11 C 0.170 3.830 12 C -0.090 4.090 13 C -0.056 4.056 14 C -0.109 4.109 15 C 0.326 3.674 16 O -0.676 6.676 17 O -0.676 6.676 18 C -0.109 4.109 19 C -0.056 4.056 20 C -0.223 4.223 21 C -0.006 4.006 22 C -0.116 4.116 23 H 0.170 0.830 24 H 0.405 0.595 25 H 0.109 0.891 26 H 0.396 0.604 27 H 0.078 0.922 28 H 0.078 0.922 29 H 0.170 0.830 30 H 0.174 0.826 31 H 0.333 0.667 32 H 0.333 0.667 33 H 0.174 0.826 34 H 0.170 0.830 35 H 0.116 0.884 36 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.641 -11.405 -0.003 23.582 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 -0.618 6.618 2 C 0.381 3.619 3 O -0.608 6.608 4 C -0.205 4.205 5 C -0.077 4.077 6 N -0.199 5.199 7 C 0.015 3.985 8 C -0.245 4.245 9 C 0.118 3.882 10 N -0.388 5.388 11 C 0.046 3.954 12 C -0.090 4.090 13 C -0.074 4.074 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.505 6.505 17 O -0.505 6.505 18 C -0.127 4.127 19 C -0.074 4.074 20 C -0.245 4.245 21 C -0.025 4.025 22 C -0.122 4.122 23 H 0.187 0.813 24 H 0.241 0.759 25 H 0.127 0.873 26 H 0.230 0.770 27 H 0.096 0.904 28 H 0.096 0.904 29 H 0.187 0.813 30 H 0.191 0.809 31 H 0.168 0.832 32 H 0.168 0.832 33 H 0.191 0.809 34 H 0.187 0.813 35 H 0.134 0.866 36 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 19.183 -10.159 -0.007 21.707 hybrid contribution 2.209 -2.543 0.001 3.369 sum 21.392 -12.702 -0.006 24.879 Atomic orbital electron populations 1.90736 1.17407 1.90687 1.62972 1.15905 0.85431 0.84155 0.76372 1.90701 1.74060 1.33813 1.62235 1.23274 0.91655 0.97737 1.07815 1.22048 0.93082 0.88110 1.04507 1.41440 1.04214 1.08096 1.66161 1.17939 0.85888 0.92379 1.02309 1.18937 0.88536 0.97675 1.19306 1.17068 0.82889 0.92165 0.96058 1.44288 1.01485 1.07359 1.85630 1.20125 0.80651 0.91134 1.03531 1.20567 0.97688 0.98062 0.92726 1.21292 0.90728 0.95324 1.00071 1.21717 0.93827 0.98025 0.99123 1.28684 0.58273 0.88075 0.93374 1.93490 1.43305 1.79629 1.34094 1.93489 1.43309 1.79628 1.34092 1.21715 0.93747 0.98087 0.99145 1.21291 0.90661 0.95403 1.00063 1.20365 0.96931 0.92548 1.14683 1.20607 0.89903 1.00313 0.91654 1.19146 0.93910 0.91163 1.07932 0.81256 0.75936 0.87328 0.76992 0.90361 0.90351 0.81265 0.80863 0.83213 0.83213 0.80863 0.81269 0.86571 0.84696 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.70 -25.36 17.80 -20.67 -0.37 -25.73 16 2 C 0.54 18.44 8.02 34.01 0.27 18.71 16 3 O -0.69 -24.87 17.03 -20.68 -0.35 -25.22 16 4 C -0.20 -5.31 6.27 -103.37 -0.65 -5.96 16 5 C 0.05 1.04 11.59 -16.60 -0.19 0.85 16 6 N -0.60 -10.33 5.98 -10.47 -0.06 -10.40 16 7 C 0.12 2.31 7.25 -83.97 -0.61 1.70 16 8 C -0.22 -3.24 9.90 -39.22 -0.39 -3.63 16 9 C 0.22 2.90 6.65 -83.75 -0.56 2.35 16 10 N -0.75 -6.25 5.73 -59.79 -0.34 -6.59 16 11 C 0.17 0.93 5.02 -5.19 -0.03 0.91 16 12 C -0.09 -0.34 5.26 -104.52 -0.55 -0.89 16 13 C -0.06 -0.19 9.68 -39.63 -0.38 -0.58 16 14 C -0.11 -0.60 9.75 -39.25 -0.38 -0.98 16 15 C 0.33 2.64 9.80 -38.73 -0.38 2.26 16 16 O -0.68 -10.09 17.25 -57.73 -1.00 -11.09 16 17 O -0.68 -10.09 17.25 -57.73 -1.00 -11.09 16 18 C -0.11 -0.60 9.75 -39.25 -0.38 -0.98 16 19 C -0.06 -0.19 9.68 -39.63 -0.38 -0.58 16 20 C -0.22 -3.42 9.29 -39.37 -0.37 -3.78 16 21 C -0.01 -0.12 9.84 -39.41 -0.39 -0.51 16 22 C -0.12 -2.68 6.27 -104.89 -0.66 -3.34 16 23 H 0.17 3.37 8.06 -52.48 -0.42 2.95 16 24 H 0.41 5.12 8.96 -40.82 -0.37 4.75 16 25 H 0.11 1.30 8.06 -52.49 -0.42 0.88 16 26 H 0.40 2.71 8.47 -40.82 -0.35 2.36 16 27 H 0.08 0.42 7.88 -51.93 -0.41 0.01 16 28 H 0.08 0.42 7.87 -51.93 -0.41 0.01 16 29 H 0.17 0.27 8.06 -52.48 -0.42 -0.16 16 30 H 0.17 0.95 7.77 -52.49 -0.41 0.55 16 31 H 0.33 4.07 8.90 45.56 0.41 4.48 16 32 H 0.33 4.07 8.90 45.56 0.41 4.48 16 33 H 0.17 0.95 7.77 -52.49 -0.41 0.55 16 34 H 0.17 0.27 8.06 -52.49 -0.42 -0.15 16 35 H 0.12 1.41 6.69 -52.49 -0.35 1.06 16 36 H 0.14 3.03 7.42 -52.49 -0.39 2.64 16 LS Contribution 327.92 15.07 4.94 4.94 Total: -1.00 -47.04 327.92 -8.16 -55.20 By element: Atomic # 1 Polarization: 28.37 SS G_CDS: -3.97 Total: 24.40 kcal Atomic # 6 Polarization: 11.59 SS G_CDS: -6.02 Total: 5.57 kcal Atomic # 7 Polarization: -16.58 SS G_CDS: -0.40 Total: -16.99 kcal Atomic # 8 Polarization: -70.41 SS G_CDS: -2.71 Total: -73.12 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -47.04 -8.16 -55.20 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. REAL300018030401.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 130.958 kcal (2) G-P(sol) polarization free energy of solvation -47.037 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.921 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.160 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.197 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.761 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.39 seconds