Wall clock time and date at job start Mon Jan 13 2020 21:45:49 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 1.21921 * 1 3 3 O 1.21923 * 119.99751 * 2 1 4 4 C 1.50696 * 119.99800 * 180.02562 * 2 1 3 5 5 C 1.52991 * 109.47434 * 359.97438 * 4 2 1 6 6 C 1.53003 * 109.47138 * 180.02562 * 5 4 2 7 7 C 1.53004 * 109.47151 * 179.97438 * 6 5 4 8 8 C 1.50699 * 109.46986 * 180.02562 * 7 6 5 9 9 O 1.21280 * 120.00358 * 359.97438 * 8 7 6 10 10 N 1.34780 * 119.99812 * 180.02562 * 8 7 6 11 11 C 1.39672 * 120.00193 * 185.27861 * 10 8 7 12 12 C 1.37834 * 119.64911 * 213.71783 * 11 10 8 13 13 C 1.40292 * 119.56382 * 179.97438 * 12 11 10 14 14 C 1.40774 * 120.96974 * 180.02562 * 13 12 11 15 15 C 1.35720 * 119.99270 * 179.97438 * 14 13 12 16 16 C 1.40471 * 120.84765 * 359.97438 * 15 14 13 17 Xx 1.56998 * 119.72067 * 180.02562 * 16 15 14 18 17 O 1.41997 * 119.99892 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00195 * 359.97438 * 17 16 15 20 19 C 1.38439 * 120.55762 * 359.97438 * 16 15 14 21 20 C 1.40171 * 119.50084 * 0.02562 * 20 16 15 22 21 C 1.40761 * 120.98740 * 180.22788 * 21 20 16 23 22 C 1.35865 * 119.90377 * 180.24684 * 22 21 20 24 23 H 1.09005 * 109.46881 * 239.99626 * 4 2 1 25 24 H 1.09003 * 109.47443 * 120.00132 * 4 2 1 26 25 H 1.08993 * 109.47596 * 60.00077 * 5 4 2 27 26 H 1.09001 * 109.47059 * 300.00026 * 5 4 2 28 27 H 1.08998 * 109.46892 * 59.99945 * 6 5 4 29 28 H 1.08991 * 109.47113 * 299.99862 * 6 5 4 30 29 H 1.09005 * 109.47041 * 59.99901 * 7 6 5 31 30 H 1.09001 * 109.47221 * 299.99888 * 7 6 5 32 31 H 0.97008 * 119.99929 * 5.28080 * 10 8 7 33 32 H 1.07996 * 120.22212 * 359.96841 * 12 11 10 34 33 H 1.08003 * 119.99996 * 359.97315 * 14 13 12 35 34 H 1.08006 * 119.57854 * 180.02562 * 15 14 13 36 35 H 0.96704 * 114.00149 * 179.97438 * 18 17 16 37 36 H 0.96691 * 113.99923 * 180.02562 * 19 17 16 38 37 H 1.08001 * 120.24322 * 180.02562 * 20 16 15 39 38 H 1.08002 * 120.04868 * 0.02562 * 22 21 20 40 39 H 1.08004 * 119.55844 * 179.77654 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 0.9785 -2.4680 -0.0005 6 6 1.7435 -3.7930 -0.0004 7 6 0.7493 -4.9560 0.0004 8 6 1.5028 -6.2610 0.0011 9 8 2.7157 -6.2610 0.0005 10 7 0.8290 -7.4283 0.0013 11 6 1.5228 -8.6353 0.1132 12 6 1.0537 -9.7546 -0.5402 13 6 1.7523 -10.9659 -0.4270 14 6 1.3000 -12.1270 -1.0820 15 6 1.9917 -13.2882 -0.9593 16 6 3.1612 -13.3515 -0.1837 17 8 5.1240 -14.7791 0.7217 18 8 3.4630 -15.8655 -0.7309 19 6 3.6325 -12.2271 0.4721 20 6 2.9330 -11.0177 0.3584 21 6 3.3868 -9.8542 1.0078 22 6 2.6888 -8.6949 0.8866 23 1 2.5994 -1.3632 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 0.3515 -2.4101 -0.8901 26 1 0.3522 -2.4104 0.8898 27 1 2.3702 -3.8506 0.8895 28 1 2.3701 -3.8508 -0.8904 29 1 0.1222 -4.8985 -0.8894 30 1 0.1230 -4.8980 0.8906 31 1 -0.1380 -7.4301 -0.0763 32 1 0.1541 -9.6996 -1.1353 33 1 0.4027 -12.0936 -1.6822 34 1 1.6389 -14.1749 -1.4651 35 1 5.5332 -15.6551 0.7379 36 1 4.0087 -16.6522 -0.5953 37 1 4.5324 -12.2814 1.0667 38 1 4.2865 -9.8839 1.6045 39 1 3.0400 -7.8064 1.3903 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 REAL300009850681.mol2 40 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 21:45:49 Heat of formation + Delta-G solvation = -24.746103 kcal Electronic energy + Delta-G solvation = -24425.462362 eV Core-core repulsion = 20339.904725 eV Total energy + Delta-G solvation = -4085.557637 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 2.52 seconds Orbital eigenvalues (eV) -41.61428 -40.32523 -37.50781 -37.08864 -35.00596 -34.60191 -33.43398 -32.23093 -32.12150 -31.66928 -30.93107 -30.27272 -28.96091 -25.17599 -24.39317 -23.18368 -22.95037 -21.18175 -20.45908 -18.61951 -18.04947 -17.50415 -17.33525 -16.75149 -16.15613 -15.96362 -15.46090 -14.92344 -14.76451 -14.57404 -14.50510 -14.32649 -14.11681 -13.98619 -13.91423 -13.36605 -13.31104 -13.10331 -12.98583 -12.55289 -12.01275 -11.93112 -11.86264 -11.18699 -11.00819 -10.75355 -10.66745 -10.42475 -10.36424 -10.30154 -10.14869 -9.83328 -9.25373 -9.17384 -8.59343 -7.56569 -7.45922 -6.96787 -5.52900 -2.26527 -0.56834 -0.11682 1.00317 1.77463 2.27888 2.46127 3.12505 3.51239 3.62661 3.80742 3.88918 4.14043 4.17432 4.43163 4.50787 4.72466 4.80884 4.85616 4.95395 5.01381 5.04205 5.22853 5.30474 5.42315 5.51346 5.54062 5.56695 5.60712 5.72289 5.87680 5.88340 6.14758 6.21253 6.51516 6.54323 6.66881 6.79462 7.07198 7.17693 7.18865 7.25622 7.43652 7.64604 10.63109 11.01191 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.045072 B = 0.002055 C = 0.001988 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 621.074629 B =13622.284599 C =14083.442610 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 0.487 3.513 3 O -0.708 6.708 4 C -0.184 4.184 5 C -0.093 4.093 6 C -0.107 4.107 7 C -0.138 4.138 8 C 0.515 3.485 9 O -0.510 6.510 10 N -0.681 5.681 11 C 0.191 3.809 12 C -0.147 4.147 13 C -0.029 4.029 14 C -0.058 4.058 15 C -0.111 4.111 16 C 0.317 3.683 17 O -0.680 6.680 18 O -0.679 6.679 19 C -0.079 4.079 20 C -0.039 4.039 21 C -0.073 4.073 22 C -0.099 4.099 23 H 0.056 0.944 24 H 0.056 0.944 25 H 0.060 0.940 26 H 0.060 0.940 27 H 0.065 0.935 28 H 0.065 0.935 29 H 0.100 0.900 30 H 0.101 0.899 31 H 0.417 0.583 32 H 0.145 0.855 33 H 0.170 0.830 34 H 0.172 0.828 35 H 0.332 0.668 36 H 0.332 0.668 37 H 0.177 0.823 38 H 0.147 0.853 39 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.125 -31.317 -0.235 31.390 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 -0.617 6.617 2 C 0.324 3.676 3 O -0.625 6.625 4 C -0.224 4.224 5 C -0.131 4.131 6 C -0.145 4.145 7 C -0.178 4.178 8 C 0.305 3.695 9 O -0.383 6.383 10 N -0.327 5.327 11 C 0.095 3.905 12 C -0.169 4.169 13 C -0.030 4.030 14 C -0.076 4.076 15 C -0.129 4.129 16 C 0.307 3.693 17 O -0.509 6.509 18 O -0.508 6.508 19 C -0.096 4.096 20 C -0.040 4.040 21 C -0.091 4.091 22 C -0.119 4.119 23 H 0.075 0.925 24 H 0.075 0.925 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.084 0.916 28 H 0.084 0.916 29 H 0.118 0.882 30 H 0.119 0.881 31 H 0.254 0.746 32 H 0.163 0.837 33 H 0.187 0.813 34 H 0.189 0.811 35 H 0.167 0.833 36 H 0.166 0.834 37 H 0.194 0.806 38 H 0.164 0.836 39 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges -2.208 -29.534 -0.337 29.619 hybrid contribution 0.950 -2.482 0.120 2.660 sum -1.258 -32.017 -0.217 32.042 Atomic orbital electron populations 1.90583 1.18084 1.90741 1.62336 1.18341 0.86428 0.86574 0.76277 1.90614 1.74207 1.34919 1.62721 1.22569 0.99454 0.99685 1.00688 1.21228 0.97848 0.91570 1.02441 1.21531 0.97058 0.92909 1.03004 1.21823 1.00171 0.90665 1.05132 1.21444 0.88589 0.85365 0.74118 1.90737 1.14091 1.87276 1.46183 1.43876 1.11343 1.04167 1.73304 1.17912 0.93152 0.85937 0.93543 1.20850 1.02879 0.90958 1.02183 1.18042 0.94108 0.94362 0.96478 1.20980 0.99522 0.87682 0.99389 1.21074 0.91568 1.00541 0.99677 1.28294 0.84369 0.54407 1.02258 1.93490 1.52242 1.28353 1.76797 1.93493 1.50033 1.30813 1.76491 1.21738 1.02468 0.86014 0.99399 1.17619 0.94832 0.90661 1.00912 1.20933 0.99993 0.89999 0.98179 1.21112 0.94326 0.99104 0.97309 0.92512 0.92504 0.92121 0.92125 0.91625 0.91607 0.88188 0.88077 0.74569 0.83732 0.81284 0.81096 0.83293 0.83363 0.80603 0.83563 0.83172 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -24.82 16.88 -20.23 -0.34 -25.16 16 2 C 0.49 16.30 8.05 36.00 0.29 16.59 16 3 O -0.71 -26.27 18.00 -20.23 -0.36 -26.63 16 4 C -0.18 -4.63 5.78 -27.89 -0.16 -4.79 16 5 C -0.09 -1.86 4.50 -26.73 -0.12 -1.98 16 6 C -0.11 -1.59 4.50 -26.73 -0.12 -1.71 16 7 C -0.14 -1.38 5.70 -27.88 -0.16 -1.53 16 8 C 0.52 5.01 7.55 -10.98 -0.08 4.93 16 9 O -0.51 -6.81 13.65 5.56 0.08 -6.73 16 10 N -0.68 -4.16 5.32 -9.89 -0.05 -4.22 16 11 C 0.19 1.24 6.26 -83.76 -0.52 0.72 16 12 C -0.15 -0.65 9.69 -38.96 -0.38 -1.03 16 13 C -0.03 -0.14 5.74 -106.77 -0.61 -0.76 16 14 C -0.06 -0.19 9.73 -39.52 -0.38 -0.57 16 15 C -0.11 -0.62 9.65 -39.64 -0.38 -1.00 16 16 C 0.32 2.77 9.78 -38.67 -0.38 2.39 16 17 O -0.68 -10.40 17.19 -57.73 -0.99 -11.39 16 18 O -0.68 -10.21 17.20 -57.73 -0.99 -11.21 16 19 C -0.08 -0.54 9.49 -38.78 -0.37 -0.91 16 20 C -0.04 -0.24 5.74 -106.82 -0.61 -0.85 16 21 C -0.07 -0.44 9.74 -39.48 -0.38 -0.82 16 22 C -0.10 -0.74 8.54 -39.76 -0.34 -1.08 16 23 H 0.06 1.34 8.14 -51.93 -0.42 0.92 16 24 H 0.06 1.35 8.14 -51.93 -0.42 0.93 16 25 H 0.06 1.24 8.10 -51.93 -0.42 0.82 16 26 H 0.06 1.24 8.10 -51.93 -0.42 0.81 16 27 H 0.06 0.99 8.10 -51.93 -0.42 0.57 16 28 H 0.07 1.01 8.10 -51.93 -0.42 0.59 16 29 H 0.10 0.83 8.14 -51.93 -0.42 0.41 16 30 H 0.10 0.84 8.14 -51.93 -0.42 0.42 16 31 H 0.42 1.14 8.81 -40.82 -0.36 0.78 16 32 H 0.14 0.23 8.06 -52.49 -0.42 -0.19 16 33 H 0.17 -0.03 8.06 -52.48 -0.42 -0.45 16 34 H 0.17 0.90 7.73 -52.48 -0.41 0.50 16 35 H 0.33 4.17 8.90 45.56 0.41 4.58 16 36 H 0.33 4.10 8.90 45.56 0.41 4.51 16 37 H 0.18 1.18 7.73 -52.49 -0.41 0.77 16 38 H 0.15 0.60 8.06 -52.49 -0.42 0.17 16 39 H 0.15 1.32 6.39 -52.48 -0.34 0.98 16 LS Contribution 346.30 15.07 5.22 5.22 Total: -1.00 -47.89 346.30 -7.51 -55.40 By element: Atomic # 1 Polarization: 22.46 SS G_CDS: -5.34 Total: 17.12 kcal Atomic # 6 Polarization: 12.32 SS G_CDS: -4.72 Total: 7.60 kcal Atomic # 7 Polarization: -4.16 SS G_CDS: -0.05 Total: -4.22 kcal Atomic # 8 Polarization: -78.50 SS G_CDS: -2.62 Total: -81.12 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -47.89 -7.51 -55.40 kcal The number of atoms in the molecule is 39 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. REAL300009850681.mol2 40 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 30.650 kcal (2) G-P(sol) polarization free energy of solvation -47.890 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -17.240 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.506 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.396 kcal (6) G-S(sol) free energy of system = (1) + (5) -24.746 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.52 seconds