Wall clock time and date at job start Thu Jan 16 2020 22:57:10 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 1.22364 * 1 3 3 O 1.22363 * 119.99460 * 2 1 4 4 C 1.47112 * 120.00414 * 179.97438 * 2 1 3 5 5 C 1.38871 * 120.58646 * 353.90293 * 4 2 1 6 6 C 1.39496 * 120.50566 * 180.02562 * 5 4 2 7 7 N 1.39713 * 119.23659 * 179.97438 * 6 5 4 8 8 C 1.46495 * 119.99871 * 0.02562 * 7 6 5 9 9 C 1.50700 * 109.47137 * 180.02562 * 8 7 6 10 10 C 1.37960 * 120.05803 * 259.72686 * 9 8 7 11 11 C 1.38387 * 120.12071 * 179.71965 * 10 9 8 12 12 C 1.38352 * 120.24422 * 0.55092 * 11 10 9 13 13 C 1.38002 * 120.12112 * 359.72453 * 12 11 10 14 14 C 1.39366 * 119.87604 * 0.02562 * 13 12 11 15 Xx 1.56993 * 120.12061 * 180.02562 * 14 13 12 16 15 O 1.42001 * 119.99993 * 179.97438 * 15 14 13 17 16 O 1.42004 * 120.00195 * 359.97397 * 15 14 13 18 17 C 1.37743 * 121.52869 * 359.97357 * 6 5 4 19 18 C 1.40441 * 120.52318 * 0.02785 * 18 6 5 20 19 C 1.40572 * 121.21237 * 180.02562 * 19 18 6 21 20 C 1.36187 * 119.63689 * 179.97438 * 20 19 18 22 21 C 1.39241 * 120.97667 * 0.04508 * 21 20 19 23 22 C 1.36360 * 120.91652 * 359.97224 * 22 21 20 24 23 C 1.39946 * 119.65422 * 0.02562 * 23 22 21 25 24 H 1.08006 * 119.74559 * 0.04020 * 5 4 2 26 25 H 0.97001 * 119.99764 * 180.02562 * 7 6 5 27 26 H 1.09002 * 109.46774 * 299.99693 * 8 7 6 28 27 H 1.09000 * 109.47444 * 59.99843 * 8 7 6 29 28 H 1.07995 * 119.93845 * 359.97438 * 10 9 8 30 29 H 1.08004 * 119.88247 * 180.27267 * 11 10 9 31 30 H 1.08001 * 119.93806 * 179.74504 * 12 11 10 32 31 H 1.07998 * 120.05514 * 179.97438 * 13 12 11 33 32 H 0.96704 * 113.99903 * 179.97438 * 16 15 14 34 33 H 0.96703 * 113.99933 * 179.97438 * 17 15 14 35 34 H 1.07997 * 119.73724 * 180.02562 * 18 6 5 36 35 H 1.08000 * 120.18478 * 359.97438 * 20 19 18 37 36 H 1.08005 * 119.51143 * 180.02562 * 21 20 19 38 37 H 1.07997 * 119.53730 * 180.25898 * 22 21 20 39 38 H 1.08003 * 120.17342 * 179.97438 * 23 22 21 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9593 -1.2740 0.0006 5 6 1.2832 -2.4803 0.1281 6 6 1.9825 -3.6873 0.1290 7 7 1.2757 -4.8854 0.2594 8 6 -0.1830 -4.8644 0.3926 9 6 -0.6964 -6.2757 0.5175 10 6 -1.2387 -6.9134 -0.5791 11 6 -1.7052 -8.2114 -0.4673 12 6 -1.6411 -8.8729 0.7462 13 6 -1.1058 -8.2426 1.8510 14 6 -0.6298 -6.9373 1.7429 15 8 0.4656 -4.8851 2.8827 16 8 0.0484 -6.8916 4.2426 17 6 3.3538 -3.7254 0.0042 18 6 4.0912 -2.5375 -0.1280 19 6 5.4909 -2.5595 -0.2568 20 6 6.1740 -1.3882 -0.3836 21 6 5.5067 -0.1661 -0.3867 22 6 4.1499 -0.1084 -0.2634 23 6 3.4157 -1.2924 -0.1312 24 1 0.2077 -2.4840 0.2271 25 1 1.7509 -5.7310 0.2618 26 1 -0.4585 -4.2979 1.2822 27 1 -0.6216 -4.3944 -0.4876 28 1 -1.2954 -6.4000 -1.5276 29 1 -2.1249 -8.7085 -1.3294 30 1 -2.0104 -9.8844 0.8288 31 1 -1.0567 -8.7598 2.7979 32 1 0.8222 -4.5250 3.7063 33 1 0.4400 -6.3668 4.9542 34 1 3.8658 -4.6762 0.0080 35 1 6.0216 -3.5001 -0.2553 36 1 7.2493 -1.4075 -0.4828 37 1 6.0712 0.7484 -0.4928 38 1 3.6446 0.8461 -0.2669 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018043472.mol2 39 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 22:57:10 Heat of formation + Delta-G solvation = 87.487163 kcal Electronic energy + Delta-G solvation = -26240.989808 eV Core-core repulsion = 22249.840360 eV Total energy + Delta-G solvation = -3991.149448 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.118 amu Computer time = 7.52 seconds Orbital eigenvalues (eV) -40.09075 -39.65539 -37.39618 -37.07134 -34.45020 -32.61076 -32.06497 -31.58320 -31.29201 -30.91522 -30.58892 -29.04818 -28.32848 -25.67869 -23.60615 -22.86027 -22.10805 -21.86738 -21.16776 -18.93502 -17.32098 -16.95883 -16.27377 -16.26043 -16.00685 -15.18931 -14.96226 -14.75670 -14.39118 -14.30548 -13.73154 -13.65024 -13.47767 -13.24308 -13.23518 -13.05229 -12.99126 -12.68588 -12.66646 -12.41333 -12.32875 -11.77946 -11.48736 -11.10813 -10.66144 -10.54176 -9.70924 -9.63963 -9.41998 -9.27931 -9.14438 -8.99249 -8.20881 -7.81185 -7.76930 -7.64946 -7.44141 -6.68664 -4.82385 -1.54500 0.44461 0.59918 1.03354 1.60286 2.49993 2.87704 3.41317 3.49307 3.97277 4.13332 4.38009 4.53805 4.55309 4.58217 4.82909 5.07927 5.21181 5.23930 5.31437 5.37972 5.47481 5.60072 5.61427 5.66586 5.68805 5.71861 5.74123 5.84428 5.92866 5.99178 6.03953 6.27657 6.44187 6.45156 6.55544 6.74415 6.84753 7.01624 7.08091 7.26191 7.43284 7.57795 7.63774 8.18492 8.37994 10.22990 10.61523 Molecular weight = 309.12amu Principal moments of inertia in cm(-1) A = 0.016222 B = 0.003882 C = 0.003638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1725.658163 B = 7210.557565 C = 7695.503235 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.523 3.477 3 O -0.671 6.671 4 C -0.063 4.063 5 C -0.146 4.146 6 C 0.221 3.779 7 N -0.640 5.640 8 C 0.158 3.842 9 C -0.106 4.106 10 C -0.074 4.074 11 C -0.125 4.125 12 C -0.079 4.079 13 C -0.121 4.121 14 C 0.290 3.710 15 O -0.681 6.681 16 O -0.764 6.764 17 C -0.171 4.171 18 C -0.025 4.025 19 C -0.129 4.129 20 C -0.112 4.112 21 C -0.146 4.146 22 C -0.077 4.077 23 C -0.053 4.053 24 H 0.136 0.864 25 H 0.402 0.598 26 H 0.128 0.872 27 H 0.094 0.906 28 H 0.158 0.842 29 H 0.147 0.853 30 H 0.153 0.847 31 H 0.163 0.837 32 H 0.317 0.683 33 H 0.312 0.688 34 H 0.123 0.877 35 H 0.119 0.881 36 H 0.115 0.885 37 H 0.118 0.882 38 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.406 -18.448 -6.772 19.702 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 -0.588 6.588 2 C 0.359 3.641 3 O -0.588 6.588 4 C -0.067 4.067 5 C -0.166 4.166 6 C 0.115 3.885 7 N -0.279 5.279 8 C 0.035 3.965 9 C -0.107 4.107 10 C -0.093 4.093 11 C -0.143 4.143 12 C -0.097 4.097 13 C -0.138 4.138 14 C 0.273 3.727 15 O -0.502 6.502 16 O -0.580 6.580 17 C -0.193 4.193 18 C -0.026 4.026 19 C -0.147 4.147 20 C -0.130 4.130 21 C -0.164 4.164 22 C -0.094 4.094 23 C -0.054 4.054 24 H 0.154 0.846 25 H 0.237 0.763 26 H 0.144 0.856 27 H 0.112 0.888 28 H 0.175 0.825 29 H 0.165 0.835 30 H 0.171 0.829 31 H 0.180 0.820 32 H 0.153 0.847 33 H 0.144 0.856 34 H 0.141 0.859 35 H 0.137 0.863 36 H 0.133 0.867 37 H 0.136 0.864 38 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 0.368 -18.763 -7.695 20.283 hybrid contribution 1.157 -0.005 1.847 2.179 sum 1.525 -18.768 -5.848 19.717 Atomic orbital electron populations 1.90778 1.16872 1.90046 1.61129 1.16503 0.85967 0.84411 0.77250 1.90538 1.72635 1.33514 1.62091 1.24065 0.92385 0.99130 0.91141 1.21101 1.00786 0.89649 1.05109 1.17814 0.90889 0.85929 0.93897 1.44979 1.05943 1.06460 1.70549 1.20711 0.80572 0.91799 1.03380 1.20387 1.02751 0.98811 0.88739 1.21345 0.96788 0.94664 0.96470 1.21524 0.99586 0.94619 0.98553 1.21277 0.97891 1.00517 0.90018 1.21613 0.98365 0.92323 1.01545 1.29183 0.92200 0.84292 0.67075 1.93424 1.88833 1.36392 1.31556 1.93473 1.86148 1.45646 1.32707 1.20591 0.91514 0.97790 1.09421 1.17803 0.93408 0.92227 0.99176 1.20815 0.92541 0.98163 1.03176 1.20811 0.99381 0.92854 0.99997 1.21012 0.95062 0.97381 1.02944 1.22489 0.93518 1.01415 0.91961 1.19293 0.92864 0.92669 1.00601 0.84606 0.76321 0.85614 0.88819 0.82489 0.83488 0.82918 0.81973 0.84721 0.85588 0.85906 0.86284 0.86716 0.86389 0.80553 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -22.92 17.27 -20.60 -0.36 -23.28 16 2 C 0.52 16.49 7.97 34.33 0.27 16.76 16 3 O -0.67 -22.03 14.45 -20.60 -0.30 -22.33 16 4 C -0.06 -1.64 6.04 -102.85 -0.62 -2.26 16 5 C -0.15 -3.25 8.82 -38.88 -0.34 -3.59 16 6 C 0.22 3.99 6.62 -83.98 -0.56 3.43 16 7 N -0.64 -9.31 4.94 -59.95 -0.30 -9.60 16 8 C 0.16 2.22 4.04 -5.20 -0.02 2.20 16 9 C -0.11 -1.21 5.28 -104.29 -0.55 -1.76 16 10 C -0.07 -0.54 9.66 -39.63 -0.38 -0.92 16 11 C -0.13 -0.68 10.04 -39.48 -0.40 -1.07 16 12 C -0.08 -0.49 10.03 -39.63 -0.40 -0.89 16 13 C -0.12 -1.28 9.75 -39.25 -0.38 -1.66 16 14 C 0.29 4.11 9.76 -38.73 -0.38 3.73 16 15 O -0.68 -14.79 13.35 -57.73 -0.77 -15.56 16 16 O -0.76 -17.58 17.25 -57.73 -1.00 -18.58 16 17 C -0.17 -2.91 9.55 -38.93 -0.37 -3.28 16 18 C -0.03 -0.48 5.74 -106.88 -0.61 -1.09 16 19 C -0.13 -2.04 9.77 -39.44 -0.39 -2.43 16 20 C -0.11 -1.72 9.95 -39.95 -0.40 -2.12 16 21 C -0.15 -2.55 9.96 -39.89 -0.40 -2.95 16 22 C -0.08 -1.68 9.27 -39.62 -0.37 -2.05 16 23 C -0.05 -1.22 5.90 -104.74 -0.62 -1.84 16 24 H 0.14 3.07 6.19 -52.48 -0.32 2.75 16 25 H 0.40 5.03 8.45 -40.82 -0.34 4.68 16 26 H 0.13 2.30 5.53 -51.93 -0.29 2.01 16 27 H 0.09 1.14 7.76 -51.93 -0.40 0.73 16 28 H 0.16 0.77 8.03 -52.49 -0.42 0.35 16 29 H 0.15 0.34 8.06 -52.48 -0.42 -0.08 16 30 H 0.15 0.46 8.06 -52.49 -0.42 0.04 16 31 H 0.16 1.83 7.77 -52.49 -0.41 1.42 16 32 H 0.32 6.82 8.90 45.56 0.41 7.22 16 33 H 0.31 6.69 8.90 45.56 0.41 7.10 16 34 H 0.12 1.66 8.06 -52.49 -0.42 1.24 16 35 H 0.12 1.50 8.06 -52.49 -0.42 1.08 16 36 H 0.11 1.36 8.06 -52.48 -0.42 0.94 16 37 H 0.12 1.73 8.06 -52.49 -0.42 1.31 16 38 H 0.18 4.40 5.02 -52.48 -0.26 4.13 16 LS Contribution 330.33 15.07 4.98 4.98 Total: -1.00 -42.39 330.33 -8.82 -51.21 By element: Atomic # 1 Polarization: 39.11 SS G_CDS: -4.18 Total: 34.93 kcal Atomic # 6 Polarization: 5.13 SS G_CDS: -6.91 Total: -1.77 kcal Atomic # 7 Polarization: -9.31 SS G_CDS: -0.30 Total: -9.60 kcal Atomic # 8 Polarization: -77.32 SS G_CDS: -2.42 Total: -79.74 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -42.39 -8.82 -51.21 kcal The number of atoms in the molecule is 38 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. REAL300018043472.mol2 39 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 138.701 kcal (2) G-P(sol) polarization free energy of solvation -42.390 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 96.310 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.823 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.213 kcal (6) G-S(sol) free energy of system = (1) + (5) 87.487 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.52 seconds