Wall clock time and date at job start Mon Jan 13 2020 22:16:55 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 1.21929 * 1 3 3 O 1.21918 * 119.99923 * 2 1 4 4 C 1.50702 * 119.99761 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.47050 * 359.97438 * 4 2 1 6 6 C 1.35711 * 116.99942 * 179.97438 * 5 4 2 7 7 C 1.39002 * 119.91140 * 359.72999 * 6 5 4 8 8 C 1.37696 * 120.08724 * 179.76326 * 7 6 5 9 9 C 1.39733 * 119.91161 * 0.50503 * 8 7 6 10 10 C 1.47606 * 120.08988 * 179.77010 * 9 8 7 11 11 O 1.21577 * 120.00088 * 41.80994 * 10 9 8 12 12 N 1.34775 * 119.99820 * 221.81919 * 10 9 8 13 13 C 1.46929 * 120.63245 * 5.56908 * 12 10 9 14 14 C 1.53627 * 108.54144 * 126.37206 * 13 12 10 15 15 C 1.53041 * 109.24335 * 54.85576 * 14 13 12 16 16 C 1.53002 * 109.46013 * 178.49143 * 15 14 13 17 Xx 1.57001 * 109.46982 * 295.07068 * 16 15 14 18 17 O 1.42005 * 120.00014 * 359.97438 * 17 16 15 19 18 O 1.41997 * 120.00240 * 180.02562 * 17 16 15 20 19 C 1.53033 * 109.53621 * 298.51153 * 15 14 13 21 20 C 1.46928 * 120.63116 * 185.85189 * 12 10 9 22 21 C 1.39742 * 119.82808 * 359.75004 * 9 8 7 23 22 C 1.37708 * 119.90525 * 359.97438 * 22 9 8 24 23 H 1.08998 * 109.46866 * 239.99909 * 4 2 1 25 24 H 1.08999 * 109.47295 * 119.99364 * 4 2 1 26 25 H 1.07998 * 119.95084 * 359.97438 * 7 6 5 27 26 H 1.07995 * 120.04701 * 180.27833 * 8 7 6 28 27 H 1.08994 * 109.58623 * 246.20259 * 13 12 10 29 28 H 1.08993 * 109.58744 * 6.63271 * 13 12 10 30 29 H 1.09004 * 109.63348 * 294.86281 * 14 13 12 31 30 H 1.08997 * 109.45550 * 174.73942 * 14 13 12 32 31 H 1.08999 * 109.44577 * 58.52478 * 15 14 13 33 32 H 1.08998 * 109.47064 * 55.06309 * 16 15 14 34 33 H 1.08997 * 109.46991 * 175.07032 * 16 15 14 35 34 H 0.96698 * 114.00017 * 180.02562 * 18 17 16 36 35 H 0.96703 * 114.00466 * 179.97438 * 19 17 16 37 36 H 1.09002 * 109.50039 * 301.40916 * 20 15 14 38 37 H 1.09008 * 109.52187 * 181.33074 * 20 15 14 39 38 H 1.08998 * 109.58513 * 353.37211 * 21 12 10 40 39 H 1.09000 * 109.58923 * 113.65196 * 21 12 10 41 40 H 1.07998 * 120.04740 * 180.02562 * 22 9 8 42 41 H 1.07995 * 119.95306 * 180.02562 * 23 22 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0441 -2.3912 -0.0005 6 6 1.5628 -3.6453 -0.0015 7 6 2.9410 -3.8254 -0.0083 8 6 3.4712 -5.0962 -0.0044 9 6 2.6217 -6.2056 -0.0043 10 6 3.1858 -7.5696 -0.0053 11 8 4.1438 -7.8318 0.6958 12 7 2.6389 -8.5244 -0.7837 13 6 1.5607 -8.1954 -1.7260 14 6 1.9658 -8.6888 -3.1234 15 6 2.3056 -10.1793 -3.0532 16 6 2.6736 -10.6846 -4.4497 17 8 0.1909 -10.0849 -4.8830 18 8 1.5128 -11.0007 -6.7439 19 6 3.4893 -10.3903 -2.1064 20 6 3.1054 -9.9152 -0.7015 21 6 1.2366 -6.0205 -0.0029 22 6 0.7143 -4.7463 -0.0010 23 1 2.5994 -1.3633 0.8894 24 1 2.5993 -1.3626 -0.8906 25 1 3.5969 -2.9674 -0.0131 26 1 4.5422 -5.2353 -0.0051 27 1 0.6399 -8.6883 -1.4142 28 1 1.4108 -7.1161 -1.7474 29 1 2.8371 -8.1329 -3.4697 30 1 1.1382 -8.5366 -3.8161 31 1 1.4417 -10.7314 -2.6831 32 1 3.4802 -10.0744 -4.8560 33 1 2.9997 -11.7227 -4.3862 34 1 -0.5232 -10.0629 -5.5347 35 1 0.6901 -10.9034 -7.2427 36 1 4.3463 -9.8184 -2.4623 37 1 3.7463 -11.4491 -2.0748 38 1 3.9749 -9.9709 -0.0466 39 1 2.3088 -10.5451 -0.3055 40 1 0.5767 -6.8754 -0.0024 41 1 -0.3560 -4.6023 0.0005 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850770.mol2 42 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 22:16:55 Heat of formation + Delta-G solvation = -86.484400 kcal Electronic energy + Delta-G solvation = -27296.978619 eV Core-core repulsion = 22990.976279 eV Total energy + Delta-G solvation = -4306.002341 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.39 seconds Orbital eigenvalues (eV) -40.95571 -39.63602 -38.32671 -37.34053 -36.31356 -34.62079 -32.40914 -32.14829 -31.81954 -31.33699 -31.09204 -30.19170 -28.59129 -27.16757 -24.41300 -24.16953 -22.62486 -22.43970 -21.21488 -19.75309 -18.34626 -17.87643 -17.40791 -16.60380 -15.91636 -15.74403 -15.43387 -15.37611 -15.12402 -14.81914 -14.71512 -14.44221 -14.25022 -13.99131 -13.86556 -13.66076 -13.42131 -13.25984 -13.15901 -13.10482 -12.82742 -12.45790 -12.21793 -12.12204 -11.88250 -11.83588 -11.52339 -11.36680 -10.68383 -10.40623 -10.07412 -10.02879 -9.95093 -9.17290 -9.00398 -8.93755 -7.96418 -7.86005 -7.72301 -7.34841 -5.33852 -1.75422 1.07492 1.38251 2.49441 2.64023 3.11060 3.44108 3.57686 3.75719 3.78332 3.81597 4.04695 4.22500 4.33947 4.51201 4.59567 4.68833 4.80988 4.88443 4.89999 5.01883 5.14879 5.17925 5.19044 5.25934 5.31125 5.47695 5.53726 5.62314 5.69095 5.87139 6.02948 6.05706 6.19568 6.32336 6.37238 6.40559 6.53119 6.76531 6.98510 7.50819 7.68157 7.87110 7.88814 10.28023 10.69850 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.016611 B = 0.003091 C = 0.002757 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1685.190564 B = 9055.859968 C =10152.659435 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 0.501 3.499 3 O -0.685 6.685 4 C -0.011 4.011 5 O -0.274 6.274 6 C 0.170 3.830 7 C -0.225 4.225 8 C -0.019 4.019 9 C -0.200 4.200 10 C 0.576 3.424 11 O -0.540 6.540 12 N -0.617 5.617 13 C 0.099 3.901 14 C -0.139 4.139 15 C -0.145 4.145 16 C 0.383 3.617 17 O -0.705 6.705 18 O -0.734 6.734 19 C -0.116 4.116 20 C 0.119 3.881 21 C -0.049 4.049 22 C -0.167 4.167 23 H 0.063 0.937 24 H 0.063 0.937 25 H 0.136 0.864 26 H 0.128 0.872 27 H 0.075 0.925 28 H 0.107 0.893 29 H 0.072 0.928 30 H 0.117 0.883 31 H 0.124 0.876 32 H 0.138 0.862 33 H 0.138 0.862 34 H 0.328 0.672 35 H 0.328 0.672 36 H 0.085 0.915 37 H 0.092 0.908 38 H 0.107 0.893 39 H 0.076 0.924 40 H 0.131 0.869 41 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.581 -29.814 -4.209 31.050 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.602 6.602 4 C -0.088 4.088 5 O -0.184 6.184 6 C 0.121 3.879 7 C -0.244 4.244 8 C -0.038 4.038 9 C -0.203 4.203 10 C 0.367 3.633 11 O -0.418 6.418 12 N -0.351 5.351 13 C -0.023 4.023 14 C -0.177 4.177 15 C -0.163 4.163 16 C 0.340 3.660 17 O -0.536 6.536 18 O -0.565 6.565 19 C -0.155 4.155 20 C -0.003 4.003 21 C -0.067 4.067 22 C -0.186 4.186 23 H 0.082 0.918 24 H 0.082 0.918 25 H 0.154 0.846 26 H 0.146 0.854 27 H 0.094 0.906 28 H 0.125 0.875 29 H 0.091 0.909 30 H 0.135 0.865 31 H 0.142 0.858 32 H 0.156 0.844 33 H 0.155 0.845 34 H 0.163 0.837 35 H 0.162 0.838 36 H 0.104 0.896 37 H 0.111 0.889 38 H 0.125 0.875 39 H 0.094 0.906 40 H 0.149 0.851 41 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 8.892 -29.588 -2.904 31.031 hybrid contribution -0.921 -0.261 -1.186 1.524 sum 7.971 -29.849 -4.090 31.165 Atomic orbital electron populations 1.90678 1.17377 1.89842 1.60415 1.17889 0.86694 0.84792 0.77202 1.90721 1.74156 1.31752 1.63563 1.24651 0.94463 0.89242 1.00445 1.86360 1.36228 1.10926 1.84907 1.19771 0.91810 0.86897 0.89406 1.21350 0.94534 0.98401 1.10125 1.20834 0.99355 0.90539 0.93110 1.19442 0.94077 0.92412 1.14400 1.18374 0.81919 0.84471 0.78517 1.90762 1.27142 1.81903 1.41967 1.48080 1.38417 1.08106 1.40520 1.22200 0.89354 1.03365 0.87379 1.22323 1.04783 0.91815 0.98791 1.22456 1.02009 1.01283 0.90514 1.31852 0.54388 1.04789 0.74977 1.93372 1.35642 1.89790 1.34777 1.93409 1.30845 1.91286 1.40931 1.22082 0.95485 1.03417 0.94490 1.21484 1.01904 0.82098 0.94837 1.21029 0.93371 0.96648 0.95700 1.20415 1.00412 0.89853 1.07890 0.91840 0.91843 0.84613 0.85396 0.90639 0.87540 0.90942 0.86525 0.85838 0.84400 0.84456 0.83688 0.83777 0.89611 0.88923 0.87508 0.90590 0.85095 0.84385 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -24.05 17.40 -26.63 -0.46 -24.52 16 2 C 0.50 16.42 8.13 36.01 0.29 16.71 16 3 O -0.68 -24.20 18.00 -20.22 -0.36 -24.56 16 4 C -0.01 -0.27 5.29 36.01 0.19 -0.08 16 5 O -0.27 -6.49 9.66 -38.69 -0.37 -6.87 16 6 C 0.17 3.14 6.70 -39.02 -0.26 2.88 16 7 C -0.23 -3.65 9.01 -39.50 -0.36 -4.00 16 8 C -0.02 -0.27 9.65 -39.22 -0.38 -0.65 16 9 C -0.20 -2.59 5.07 -104.95 -0.53 -3.12 16 10 C 0.58 6.84 7.29 -12.44 -0.09 6.75 16 11 O -0.54 -8.02 16.36 5.30 0.09 -7.93 16 12 N -0.62 -4.85 2.97 -173.71 -0.52 -5.36 16 13 C 0.10 0.68 4.96 -3.48 -0.02 0.67 16 14 C -0.14 -0.79 5.23 -26.38 -0.14 -0.93 16 15 C -0.14 -0.39 1.86 -90.58 -0.17 -0.55 16 16 C 0.38 0.85 9.01 37.16 0.33 1.19 16 17 O -0.71 -8.81 14.55 -57.73 -0.84 -9.65 16 18 O -0.73 -10.68 17.78 -57.73 -1.03 -11.71 16 19 C -0.12 -0.14 5.36 -26.62 -0.14 -0.28 16 20 C 0.12 0.57 6.44 -3.71 -0.02 0.54 16 21 C -0.05 -0.60 7.38 -39.21 -0.29 -0.89 16 22 C -0.17 -2.54 9.97 -39.49 -0.39 -2.93 16 23 H 0.06 1.43 7.67 -51.93 -0.40 1.04 16 24 H 0.06 1.42 7.64 -51.93 -0.40 1.02 16 25 H 0.14 2.14 6.28 -52.49 -0.33 1.81 16 26 H 0.13 1.62 8.06 -52.49 -0.42 1.20 16 27 H 0.08 0.46 8.13 -51.93 -0.42 0.04 16 28 H 0.11 0.89 4.81 -51.93 -0.25 0.64 16 29 H 0.07 0.39 8.14 -51.93 -0.42 -0.03 16 30 H 0.12 0.98 5.86 -51.93 -0.30 0.67 16 31 H 0.12 0.44 8.03 -51.93 -0.42 0.02 16 32 H 0.14 -0.07 8.14 -51.93 -0.42 -0.49 16 33 H 0.14 -0.24 8.14 -51.93 -0.42 -0.66 16 34 H 0.33 3.88 8.90 45.56 0.41 4.29 16 35 H 0.33 4.25 8.90 45.56 0.41 4.66 16 36 H 0.09 0.10 8.14 -51.93 -0.42 -0.32 16 37 H 0.09 -0.16 8.14 -51.92 -0.42 -0.58 16 38 H 0.11 0.65 7.00 -51.93 -0.36 0.29 16 39 H 0.08 0.27 8.14 -51.93 -0.42 -0.15 16 40 H 0.13 1.22 6.73 -52.49 -0.35 0.86 16 41 H 0.14 1.98 8.06 -52.49 -0.42 1.56 16 LS Contribution 342.97 15.07 5.17 5.17 Total: -1.00 -48.17 342.97 -6.11 -54.28 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -5.80 Total: 15.86 kcal Atomic # 6 Polarization: 17.27 SS G_CDS: -1.97 Total: 15.30 kcal Atomic # 7 Polarization: -4.85 SS G_CDS: -0.52 Total: -5.36 kcal Atomic # 8 Polarization: -82.25 SS G_CDS: -2.98 Total: -85.24 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -48.17 -6.11 -54.28 kcal The number of atoms in the molecule is 41 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. REAL300009850770.mol2 42 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 -32.209 kcal (2) G-P(sol) polarization free energy of solvation -48.169 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -80.378 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.106 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.276 kcal (6) G-S(sol) free energy of system = (1) + (5) -86.484 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.39 seconds