Wall clock time and date at job start Thu Jan 16 2020 23:46:50 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= 0 * 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 1.21927 * 120.00282 * 2 1 4 4 C 1.50699 * 120.00230 * 179.97438 * 2 1 3 5 5 O 1.42902 * 109.46900 * 0.02562 * 4 2 1 6 6 C 1.35901 * 117.00010 * 179.97438 * 5 4 2 7 7 C 1.38708 * 120.05403 * 0.02562 * 6 5 4 8 8 C 1.38167 * 119.94121 * 179.97438 * 7 6 5 9 9 C 1.38247 * 120.05551 * 359.73083 * 8 7 6 10 10 C 1.38287 * 120.11300 * 0.53903 * 9 8 7 11 11 C 1.50702 * 119.97422 * 179.73013 * 10 9 8 12 12 N 1.46890 * 109.46882 * 269.72827 * 11 10 9 13 13 H 1.00900 * 109.47480 * 60.00129 * 12 11 10 14 14 H 1.00903 * 109.47862 * 299.99879 * 12 11 10 15 15 C 1.46906 * 109.47112 * 179.97438 * 12 11 10 16 16 C 1.50697 * 109.47418 * 180.02562 * 15 12 11 17 17 C 1.37951 * 120.06162 * 259.99892 * 16 15 12 18 18 C 1.38392 * 120.12089 * 180.02562 * 17 16 15 19 19 C 1.38343 * 120.24534 * 359.97438 * 18 17 16 20 20 C 1.37999 * 120.12369 * 359.97438 * 19 18 17 21 21 C 1.39364 * 119.87237 * 0.30653 * 20 19 18 22 Xx 1.57007 * 120.11986 * 179.71825 * 21 20 19 23 22 O 1.42000 * 119.99633 * 359.97438 * 22 21 20 24 23 O 1.41998 * 119.99872 * 179.97438 * 22 21 20 25 24 C 1.38126 * 120.05134 * 359.46179 * 10 9 8 26 25 H 1.08998 * 109.47405 * 240.00695 * 4 2 1 27 26 H 1.08998 * 109.47102 * 120.00228 * 4 2 1 28 27 H 1.07991 * 120.02949 * 359.95215 * 7 6 5 29 28 H 1.08000 * 119.97316 * 180.02562 * 8 7 6 30 29 H 1.07999 * 119.94366 * 180.29426 * 9 8 7 31 30 H 1.09002 * 109.46956 * 149.72598 * 11 10 9 32 31 H 1.09003 * 109.46804 * 29.73076 * 11 10 9 33 32 H 1.09002 * 109.46804 * 59.99722 * 15 12 11 34 33 H 1.09003 * 109.46725 * 300.00342 * 15 12 11 35 34 H 1.08005 * 119.94143 * 0.04463 * 17 16 15 36 35 H 1.07998 * 119.87706 * 180.02562 * 18 17 16 37 36 H 1.07999 * 119.93927 * 180.02562 * 19 18 17 38 37 H 1.08002 * 120.06049 * 180.02562 * 20 19 18 39 38 H 0.96705 * 113.99766 * 180.02562 * 23 22 21 40 39 H 0.96703 * 113.99809 * 179.97438 * 24 22 21 41 40 H 1.08000 * 120.02404 * 180.25401 * 25 10 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0441 -2.3912 0.0005 6 6 1.5635 -3.6471 0.0004 7 6 2.9385 -3.8301 0.0010 8 6 3.4641 -5.1079 0.0015 9 6 2.6208 -6.2034 0.0070 10 6 1.2497 -6.0236 0.0008 11 6 0.3335 -7.2201 0.0007 12 7 0.0363 -7.6090 -1.3843 13 1 0.8950 -7.8430 -1.8596 14 1 -0.4132 -6.8412 -1.8603 15 6 -0.8564 -8.7757 -1.3845 16 6 -1.1608 -9.1752 -2.8053 17 6 -2.3531 -8.7991 -3.3885 18 6 -2.6341 -9.1657 -4.6931 19 6 -1.7221 -9.9102 -5.4196 20 6 -0.5259 -10.2910 -4.8464 21 6 -0.2402 -9.9296 -3.5312 22 8 2.0541 -11.1296 -3.6145 23 8 1.4048 -9.9952 -1.5310 24 6 0.7194 -4.7482 0.0003 25 1 2.5993 -1.3625 0.8906 26 1 2.5994 -1.3632 -0.8893 27 1 3.5976 -2.9746 0.0007 28 1 4.5346 -5.2510 0.0023 29 1 3.0336 -7.2014 0.0121 30 1 -0.5942 -6.9673 0.5142 31 1 0.8190 -8.0495 0.5149 32 1 -1.7841 -8.5234 -0.8708 33 1 -0.3705 -9.6050 -0.8704 34 1 -3.0684 -8.2172 -2.8262 35 1 -3.5685 -8.8688 -5.1459 36 1 -1.9463 -10.1933 -6.4374 37 1 0.1855 -10.8719 -5.4147 38 1 2.8580 -11.3503 -3.1245 39 1 2.2621 -10.3091 -1.2123 40 1 -0.3515 -4.6083 -0.0004 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=0 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 REAL300018307878.mol2 41 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 23:46:50 Heat of formation + Delta-G solvation = 100.848203 kcal Electronic energy + Delta-G solvation = -25803.953285 eV Core-core repulsion = 21710.186086 eV Total energy + Delta-G solvation = -4093.767199 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -43.08643 -41.56322 -40.63930 -38.63753 -37.38756 -35.07942 -34.00708 -33.35651 -33.27103 -33.21781 -32.83299 -31.49123 -29.00967 -28.14948 -27.44385 -25.11305 -24.14768 -23.87688 -22.75559 -21.16804 -19.92074 -19.14988 -18.89307 -18.59348 -17.97394 -17.87989 -17.16097 -17.10840 -16.88981 -16.59574 -16.44115 -15.96190 -15.85080 -15.65393 -15.45134 -15.14982 -14.87425 -14.64055 -14.41290 -14.25952 -14.23533 -13.96584 -13.88438 -13.24208 -13.15514 -12.92720 -12.25374 -11.95062 -11.90959 -11.85338 -11.75485 -11.45640 -10.79134 -10.41085 -9.20755 -8.66742 -8.52850 -8.18906 -7.18475 -4.04958 -1.83681 -1.49914 -0.57898 0.16709 0.27750 0.91193 1.27626 1.67293 1.79006 2.03299 2.14103 2.26606 2.41811 2.52959 2.56148 2.62222 2.66015 2.81711 2.89219 3.03641 3.25791 3.27373 3.30376 3.55476 3.62715 3.69488 3.77603 3.84499 3.99076 4.00722 4.18157 4.27852 4.31761 4.66002 4.83241 4.89618 5.16902 5.25958 5.46292 5.51438 5.55133 5.60284 5.93116 6.77536 9.48331 9.86734 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.500 3.500 3 O -0.677 6.677 4 C -0.011 4.011 5 O -0.274 6.274 6 C 0.147 3.853 7 C -0.186 4.186 8 C -0.073 4.073 9 C -0.147 4.147 10 C -0.128 4.128 11 C 0.057 3.943 12 N -0.500 5.500 13 H 0.434 0.566 14 H 0.421 0.579 15 C 0.045 3.955 16 C -0.140 4.140 17 C -0.056 4.056 18 C -0.103 4.103 19 C -0.043 4.043 20 C -0.110 4.110 21 C 0.318 3.682 22 O -0.584 6.584 23 O -0.736 6.736 24 C -0.141 4.141 25 H 0.065 0.935 26 H 0.064 0.936 27 H 0.139 0.861 28 H 0.132 0.868 29 H 0.127 0.873 30 H 0.135 0.865 31 H 0.138 0.862 32 H 0.142 0.858 33 H 0.171 0.829 34 H 0.178 0.822 35 H 0.169 0.831 36 H 0.177 0.823 37 H 0.182 0.818 38 H 0.355 0.645 39 H 0.343 0.657 40 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.486 -36.080 -10.418 38.500 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 -0.584 6.584 2 C 0.333 3.667 3 O -0.593 6.593 4 C -0.089 4.089 5 O -0.185 6.185 6 C 0.098 3.902 7 C -0.205 4.205 8 C -0.092 4.092 9 C -0.166 4.166 10 C -0.129 4.129 11 C -0.064 4.064 12 N 0.007 4.993 13 H 0.271 0.729 14 H 0.252 0.748 15 C -0.077 4.077 16 C -0.141 4.141 17 C -0.075 4.075 18 C -0.120 4.120 19 C -0.060 4.060 20 C -0.127 4.127 21 C 0.306 3.694 22 O -0.413 6.413 23 O -0.569 6.569 24 C -0.160 4.160 25 H 0.083 0.917 26 H 0.082 0.918 27 H 0.157 0.843 28 H 0.150 0.850 29 H 0.145 0.855 30 H 0.154 0.846 31 H 0.156 0.844 32 H 0.160 0.840 33 H 0.188 0.812 34 H 0.195 0.805 35 H 0.187 0.813 36 H 0.194 0.806 37 H 0.199 0.801 38 H 0.193 0.807 39 H 0.182 0.818 40 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -10.251 -35.397 -10.745 38.386 hybrid contribution 2.726 -0.791 0.575 2.896 sum -7.525 -36.188 -10.170 38.335 Atomic orbital electron populations 1.90683 1.17279 1.89732 1.60659 1.17874 0.86714 0.84694 0.77423 1.90774 1.74052 1.31390 1.63061 1.24793 0.94520 0.89037 1.00514 1.86425 1.36335 1.10605 1.85137 1.19482 0.91659 0.87450 0.91568 1.21778 0.94891 0.99287 1.04542 1.21040 1.00365 0.91523 0.96228 1.20861 0.91960 0.99383 1.04364 1.19009 0.93618 0.91688 1.08571 1.22444 1.04235 1.00102 0.79642 1.44554 1.19821 1.16444 1.18433 0.72929 0.74840 1.22588 0.98194 0.91555 0.95338 1.20159 0.92892 1.03590 0.97422 1.21615 0.92195 0.97932 0.95710 1.21941 1.01208 0.95261 0.93615 1.21733 0.88109 0.94534 1.01664 1.21968 0.97877 1.01229 0.91646 1.28991 0.59220 0.95628 0.85557 1.93427 1.38568 1.78133 1.31208 1.93072 1.37958 1.82188 1.43665 1.20299 1.00208 0.89507 1.06032 0.91659 0.91754 0.84316 0.84987 0.85468 0.84649 0.84351 0.83975 0.81169 0.80514 0.81337 0.80621 0.80095 0.80742 0.81835 0.84481 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -17.29 17.40 -26.62 -0.46 -17.75 16 2 C 0.50 11.39 8.13 36.01 0.29 11.68 16 3 O -0.68 -17.81 18.00 -20.23 -0.36 -18.18 16 4 C -0.01 -0.16 5.30 36.01 0.19 0.03 16 5 O -0.27 -2.93 9.67 -39.28 -0.38 -3.31 16 6 C 0.15 0.53 6.69 -39.22 -0.26 0.27 16 7 C -0.19 -0.37 9.04 -39.43 -0.36 -0.73 16 8 C -0.07 0.14 10.04 -39.60 -0.40 -0.25 16 9 C -0.15 0.84 9.70 -39.56 -0.38 0.46 16 10 C -0.13 1.00 5.35 -104.64 -0.56 0.44 16 11 C 0.06 -0.83 5.50 -4.98 -0.03 -0.85 16 12 N -0.50 8.70 1.59 -116.34 -0.18 8.52 16 13 H 0.43 -6.94 7.07 -39.29 -0.28 -7.22 16 14 H 0.42 -8.20 8.66 -39.29 -0.34 -8.54 16 15 C 0.04 -0.78 4.65 -4.97 -0.02 -0.80 16 16 C -0.14 2.16 5.38 -104.29 -0.56 1.60 16 17 C -0.06 0.94 9.66 -39.63 -0.38 0.55 16 18 C -0.10 1.58 10.04 -39.49 -0.40 1.19 16 19 C -0.04 0.61 10.03 -39.63 -0.40 0.21 16 20 C -0.11 1.33 9.75 -39.25 -0.38 0.95 16 21 C 0.32 -3.71 9.76 -38.73 -0.38 -4.09 16 22 O -0.58 2.07 17.25 -57.73 -1.00 1.07 16 23 O -0.74 6.43 12.38 -57.73 -0.71 5.72 16 24 C -0.14 0.38 9.64 -39.43 -0.38 0.00 16 25 H 0.07 0.77 7.66 -51.93 -0.40 0.37 16 26 H 0.06 0.72 7.66 -51.93 -0.40 0.33 16 27 H 0.14 0.43 6.30 -52.49 -0.33 0.10 16 28 H 0.13 -0.44 8.06 -52.49 -0.42 -0.86 16 29 H 0.13 -1.05 8.06 -52.49 -0.42 -1.48 16 30 H 0.14 -2.22 8.08 -51.93 -0.42 -2.64 16 31 H 0.14 -2.06 8.08 -51.93 -0.42 -2.48 16 32 H 0.14 -2.92 8.00 -51.93 -0.42 -3.33 16 33 H 0.17 -2.56 5.75 -51.93 -0.30 -2.86 16 34 H 0.18 -3.42 8.04 -52.48 -0.42 -3.84 16 35 H 0.17 -2.81 8.06 -52.49 -0.42 -3.23 16 36 H 0.18 -2.78 8.06 -52.49 -0.42 -3.20 16 37 H 0.18 -2.02 7.77 -52.49 -0.41 -2.43 16 38 H 0.35 -1.98 8.90 45.56 0.41 -1.58 16 39 H 0.34 -2.84 8.90 45.56 0.41 -2.43 16 40 H 0.14 -0.61 8.06 -52.49 -0.42 -1.03 16 LS Contribution 346.13 15.07 5.22 5.22 Total: 0.00 -46.69 346.13 -7.72 -54.41 By element: Atomic # 1 Polarization: -40.93 SS G_CDS: -5.43 Total: -46.36 kcal Atomic # 6 Polarization: 15.06 SS G_CDS: -4.41 Total: 10.66 kcal Atomic # 7 Polarization: 8.70 SS G_CDS: -0.18 Total: 8.52 kcal Atomic # 8 Polarization: -29.53 SS G_CDS: -2.92 Total: -32.45 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -46.69 -7.72 -54.41 kcal The number of atoms in the molecule is 40 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. REAL300018307878.mol2 41 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 155.263 kcal (2) G-P(sol) polarization free energy of solvation -46.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.572 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.723 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.415 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.848 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds