Wall clock time and date at job start Mon Jan 13 2020 22:53:09 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 1.21917 * 1 3 3 O 1.21920 * 120.00496 * 2 1 4 4 C 1.50703 * 119.99831 * 179.97438 * 2 1 3 5 5 C 1.50699 * 110.43380 * 0.70185 * 4 2 1 6 6 O 1.21279 * 119.99735 * 239.29967 * 5 4 2 7 7 N 1.34774 * 119.99829 * 59.29994 * 5 4 2 8 8 C 1.47534 * 125.66050 * 0.04375 * 7 5 4 9 9 C 1.55132 * 104.99528 * 203.88858 * 8 7 5 10 10 C 1.53946 * 101.42733 * 324.25970 * 9 8 7 11 11 C 1.52516 * 115.78264 * 264.91167 * 10 9 8 12 12 C 1.54017 * 86.67637 * 266.65487 * 11 10 9 13 13 C 1.52999 * 113.57281 * 220.84277 * 12 11 10 14 Xx 1.56994 * 109.47254 * 183.59465 * 13 12 11 15 14 O 1.42003 * 120.00160 * 149.99604 * 14 13 12 16 15 O 1.42007 * 120.00262 * 330.00260 * 14 13 12 17 16 C 1.52749 * 115.80641 * 163.40374 * 10 9 8 18 17 C 1.47341 * 125.65653 * 179.97438 * 7 5 4 19 18 C 1.54887 * 110.48810 * 123.24737 * 4 2 1 20 19 C 1.55234 * 102.58992 * 156.67638 * 19 4 2 21 20 C 1.54261 * 104.23197 * 322.07914 * 20 19 4 22 21 C 1.53880 * 106.59998 * 23.61393 * 21 20 19 23 22 H 1.09003 * 110.33270 * 322.77111 * 8 7 5 24 23 H 1.09003 * 110.33575 * 84.90337 * 8 7 5 25 24 H 1.09000 * 111.03119 * 206.21529 * 9 8 7 26 25 H 1.09003 * 111.03218 * 82.29407 * 9 8 7 27 26 H 1.09000 * 113.67259 * 152.21005 * 11 10 9 28 27 H 1.08996 * 113.76619 * 21.11307 * 11 10 9 29 28 H 1.09002 * 113.57484 * 90.14690 * 12 11 10 30 29 H 1.09002 * 109.47446 * 303.59701 * 13 12 11 31 30 H 1.09003 * 109.47200 * 63.59689 * 13 12 11 32 31 H 0.96702 * 114.00203 * 180.02562 * 15 14 13 33 32 H 0.96695 * 114.00070 * 179.97438 * 16 14 13 34 33 H 1.08998 * 113.74829 * 338.90881 * 17 10 9 35 34 H 1.08995 * 113.67528 * 207.72725 * 17 10 9 36 35 H 1.09002 * 109.97469 * 58.72200 * 18 7 5 37 36 H 1.09000 * 110.01446 * 297.45872 * 18 7 5 38 37 H 1.09004 * 110.75169 * 275.06456 * 19 4 2 39 38 H 1.08998 * 110.76018 * 38.43436 * 19 4 2 40 39 H 1.09003 * 110.46906 * 203.39194 * 20 19 4 41 40 H 1.09004 * 110.58296 * 80.82886 * 20 19 4 42 41 H 1.09000 * 110.03842 * 264.32612 * 21 20 19 43 42 H 1.09003 * 110.07225 * 142.91480 * 21 20 19 44 43 H 1.08993 * 110.03427 * 240.71392 * 22 21 20 45 44 H 1.08996 * 110.07592 * 119.30366 * 22 21 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 1.0128 -2.4668 -0.0162 6 8 1.0304 -3.2809 0.8826 7 7 0.1349 -2.6009 -1.0300 8 6 0.0061 -1.6890 -2.1825 9 6 -1.4469 -1.8854 -2.6893 10 6 -1.6546 -3.3909 -2.4440 11 6 -1.3832 -4.3011 -3.6372 12 6 -2.8867 -4.1878 -3.9516 13 6 -3.5197 -5.5075 -4.3972 14 8 -5.6433 -6.0704 -5.7699 15 8 -5.7623 -4.2375 -4.1341 16 6 -3.1038 -3.8734 -2.4595 17 6 -0.8545 -3.6835 -1.1718 18 6 2.9326 -1.3775 -1.2128 19 6 3.9971 -2.4043 -0.7413 20 6 4.1900 -2.0898 0.7565 21 6 2.9028 -1.3910 1.2284 22 1 0.1614 -0.6569 -1.8681 23 1 0.7201 -1.9587 -2.9607 24 1 -1.5268 -1.6470 -3.7499 25 1 -2.1492 -1.2929 -2.1029 26 1 -1.0689 -5.3068 -3.3580 27 1 -0.7423 -3.8517 -4.3957 28 1 -3.1324 -3.3566 -4.6125 29 1 -2.9827 -5.8939 -5.2635 30 1 -3.4642 -6.2303 -3.5832 31 1 -6.5689 -5.8458 -5.9369 32 1 -6.6780 -4.1635 -4.4356 33 1 -3.8318 -3.0823 -2.2803 34 1 -3.2772 -4.7578 -1.8465 35 1 -1.5195 -3.6956 -0.3083 36 1 -0.3465 -4.6435 -1.2637 37 1 2.4094 -1.7387 -2.0982 38 1 3.3897 -0.4063 -1.4022 39 1 4.9313 -2.2614 -1.2845 40 1 3.6320 -3.4228 -0.8734 41 1 5.0454 -1.4280 0.8921 42 1 4.3402 -3.0130 1.3163 43 1 3.1335 -0.3900 1.5928 44 1 2.4276 -1.9747 2.0167 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850876.mol2 45 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 22:53:09 Heat of formation + Delta-G solvation = -61.313608 kcal Electronic energy + Delta-G solvation = -27928.320260 eV Core-core repulsion = 23887.468642 eV Total energy + Delta-G solvation = -4040.851619 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -41.03861 -39.58823 -37.11157 -36.11490 -35.35594 -32.42679 -31.71863 -31.09383 -31.04207 -29.30202 -28.75676 -28.08975 -26.48224 -26.35047 -23.11671 -21.65893 -20.87529 -19.92875 -19.48724 -18.88127 -17.44421 -16.06577 -15.98039 -15.77998 -15.39987 -14.98446 -14.88412 -14.34216 -14.19358 -14.04972 -13.64537 -13.56786 -13.43772 -13.11630 -13.00521 -12.72713 -12.55533 -12.30527 -12.17653 -12.00734 -11.85657 -11.45056 -11.26448 -10.85784 -10.76952 -10.73373 -10.54679 -10.48514 -10.36891 -10.18407 -9.85188 -9.83764 -9.72155 -8.99012 -8.71223 -8.06980 -7.77846 -7.57530 -7.18893 -5.10337 -1.48152 3.37514 3.43955 3.52624 3.64137 3.75719 3.88319 4.12659 4.27358 4.42146 4.84913 4.92307 4.93833 5.07620 5.14844 5.21698 5.23824 5.32503 5.46910 5.59049 5.64369 5.69999 5.75548 5.80930 5.87767 5.99818 6.02271 6.07649 6.13449 6.17030 6.26108 6.28758 6.36202 6.46947 6.52206 6.59811 6.65600 6.83044 6.92553 7.03744 7.08178 7.71055 7.90342 8.16833 8.95872 10.32933 10.73714 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.027172 B = 0.003951 C = 0.003761 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1030.237942 B = 7085.209773 C = 7442.629108 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.513 3.487 3 O -0.681 6.681 4 C -0.153 4.153 5 C 0.575 3.425 6 O -0.566 6.566 7 N -0.601 5.601 8 C 0.091 3.909 9 C -0.105 4.105 10 C -0.094 4.094 11 C -0.088 4.088 12 C -0.169 4.169 13 C 0.391 3.609 14 O -0.753 6.753 15 O -0.700 6.700 16 C -0.108 4.108 17 C 0.128 3.872 18 C -0.098 4.098 19 C -0.123 4.123 20 C -0.117 4.117 21 C -0.094 4.094 22 H 0.115 0.885 23 H 0.052 0.948 24 H 0.080 0.920 25 H 0.090 0.910 26 H 0.098 0.902 27 H 0.100 0.900 28 H 0.141 0.859 29 H 0.137 0.863 30 H 0.137 0.863 31 H 0.323 0.677 32 H 0.326 0.674 33 H 0.093 0.907 34 H 0.093 0.907 35 H 0.070 0.930 36 H 0.062 0.938 37 H 0.060 0.940 38 H 0.082 0.918 39 H 0.060 0.940 40 H 0.056 0.944 41 H 0.059 0.941 42 H 0.056 0.944 43 H 0.072 0.928 44 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.859 -11.687 -9.051 14.807 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 -0.596 6.596 2 C 0.347 3.653 3 O -0.596 6.596 4 C -0.158 4.158 5 C 0.367 3.633 6 O -0.445 6.445 7 N -0.334 5.334 8 C -0.031 4.031 9 C -0.143 4.143 10 C -0.094 4.094 11 C -0.125 4.125 12 C -0.187 4.187 13 C 0.348 3.652 14 O -0.583 6.583 15 O -0.530 6.530 16 C -0.145 4.145 17 C 0.005 3.995 18 C -0.136 4.136 19 C -0.160 4.160 20 C -0.154 4.154 21 C -0.132 4.132 22 H 0.133 0.867 23 H 0.070 0.930 24 H 0.098 0.902 25 H 0.108 0.892 26 H 0.116 0.884 27 H 0.118 0.882 28 H 0.158 0.842 29 H 0.154 0.846 30 H 0.155 0.845 31 H 0.157 0.843 32 H 0.160 0.840 33 H 0.111 0.889 34 H 0.111 0.889 35 H 0.088 0.912 36 H 0.080 0.920 37 H 0.079 0.921 38 H 0.101 0.899 39 H 0.079 0.921 40 H 0.075 0.925 41 H 0.077 0.923 42 H 0.075 0.925 43 H 0.091 0.909 44 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 2.219 -11.979 -8.110 14.635 hybrid contribution -1.649 -0.115 -0.488 1.724 sum 0.570 -12.094 -8.598 14.850 Atomic orbital electron populations 1.90658 1.17289 1.90031 1.61587 1.17681 0.86060 0.85037 0.76525 1.90656 1.73905 1.32974 1.62045 1.23037 0.96516 0.98856 0.97401 1.19985 0.79425 0.84990 0.78944 1.90537 1.72458 1.45108 1.36434 1.48088 1.35461 1.26102 1.23761 1.22711 0.94724 0.98654 0.87037 1.22495 0.98063 0.92203 1.01545 1.22035 0.96027 0.96891 0.94458 1.23159 0.88747 1.01649 0.98941 1.24080 0.94635 0.98687 1.01262 1.32070 0.34751 0.97670 1.00685 1.93424 1.28262 1.65477 1.71155 1.93468 1.29118 1.62976 1.67470 1.22984 0.96112 1.03175 0.92252 1.21532 0.90878 0.91005 0.96101 1.22479 0.95358 0.99914 0.95804 1.22432 0.98565 0.98699 0.96334 1.22074 0.98082 0.99654 0.95622 1.21893 0.93702 1.00941 0.96692 0.86726 0.93011 0.90192 0.89191 0.88369 0.88173 0.84157 0.84553 0.84530 0.84306 0.84013 0.88854 0.88861 0.91214 0.92017 0.92123 0.89906 0.92123 0.92544 0.92259 0.92477 0.90925 0.91109 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -21.63 14.60 -20.22 -0.30 -21.93 16 2 C 0.51 15.33 5.44 36.01 0.20 15.52 16 3 O -0.68 -22.37 17.12 -20.23 -0.35 -22.72 16 4 C -0.15 -3.68 0.47 -155.15 -0.07 -3.76 16 5 C 0.58 13.44 5.92 -10.99 -0.07 13.38 16 6 O -0.57 -14.14 15.76 5.56 0.09 -14.05 16 7 N -0.60 -11.66 3.09 -170.78 -0.53 -12.19 16 8 C 0.09 1.59 4.97 -2.35 -0.01 1.58 16 9 C -0.11 -1.39 6.26 -25.11 -0.16 -1.55 16 10 C -0.09 -0.96 0.94 -154.36 -0.14 -1.10 16 11 C -0.09 -0.47 6.87 -26.45 -0.18 -0.66 16 12 C -0.17 -1.03 3.36 -89.58 -0.30 -1.33 16 13 C 0.39 2.03 9.36 37.16 0.35 2.38 16 14 O -0.75 -12.89 17.78 -57.73 -1.03 -13.92 16 15 O -0.70 -11.33 16.90 -57.73 -0.98 -12.31 16 16 C -0.11 -0.95 6.78 -26.33 -0.18 -1.13 16 17 C 0.13 1.87 6.37 -3.53 -0.02 1.84 16 18 C -0.10 -1.95 5.54 -24.55 -0.14 -2.09 16 19 C -0.12 -2.08 6.62 -24.89 -0.16 -2.25 16 20 C -0.12 -2.11 6.80 -25.61 -0.17 -2.28 16 21 C -0.09 -2.14 5.72 -25.61 -0.15 -2.28 16 22 H 0.11 2.60 4.61 -51.93 -0.24 2.36 16 23 H 0.05 0.76 7.00 -51.93 -0.36 0.40 16 24 H 0.08 0.82 8.06 -51.93 -0.42 0.40 16 25 H 0.09 1.41 8.14 -51.93 -0.42 0.99 16 26 H 0.10 0.30 7.97 -51.93 -0.41 -0.11 16 27 H 0.10 0.47 8.12 -51.93 -0.42 0.04 16 28 H 0.14 1.01 8.14 -51.93 -0.42 0.59 16 29 H 0.14 0.22 8.14 -51.93 -0.42 -0.20 16 30 H 0.14 0.24 7.88 -51.93 -0.41 -0.17 16 31 H 0.32 4.98 8.90 45.56 0.41 5.39 16 32 H 0.33 4.83 8.90 45.56 0.41 5.24 16 33 H 0.09 1.06 8.12 -51.93 -0.42 0.64 16 34 H 0.09 0.69 7.92 -51.93 -0.41 0.28 16 35 H 0.07 1.13 8.09 -51.93 -0.42 0.71 16 36 H 0.06 0.79 7.86 -51.93 -0.41 0.38 16 37 H 0.06 1.09 5.57 -51.93 -0.29 0.80 16 38 H 0.08 1.75 7.73 -51.93 -0.40 1.35 16 39 H 0.06 0.87 8.14 -51.93 -0.42 0.44 16 40 H 0.06 0.93 8.14 -51.93 -0.42 0.51 16 41 H 0.06 0.97 8.14 -51.93 -0.42 0.55 16 42 H 0.06 0.95 8.14 -51.93 -0.42 0.53 16 43 H 0.07 1.74 7.51 -51.93 -0.39 1.35 16 44 H 0.07 1.65 6.86 -51.93 -0.36 1.30 16 LS Contribution 344.78 15.07 5.20 5.20 Total: -1.00 -45.29 344.78 -6.61 -51.91 By element: Atomic # 1 Polarization: 31.26 SS G_CDS: -7.51 Total: 23.75 kcal Atomic # 6 Polarization: 17.48 SS G_CDS: -1.21 Total: 16.26 kcal Atomic # 7 Polarization: -11.66 SS G_CDS: -0.53 Total: -12.19 kcal Atomic # 8 Polarization: -82.37 SS G_CDS: -2.56 Total: -84.93 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -45.29 -6.61 -51.91 kcal The number of atoms in the molecule is 44 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. REAL300009850876.mol2 45 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 -9.408 kcal (2) G-P(sol) polarization free energy of solvation -45.292 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.700 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.614 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.906 kcal (6) G-S(sol) free energy of system = (1) + (5) -61.314 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds