Wall clock time and date at job start Mon Jan 13 2020 21:43:10 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 1.22291 * 1 3 3 O 1.22292 * 119.99867 * 2 1 4 4 C 1.47550 * 120.00133 * 179.97438 * 2 1 3 5 5 C 1.39804 * 120.08871 * 180.02562 * 4 2 1 6 6 C 1.38073 * 120.13260 * 179.97438 * 5 4 2 7 7 C 1.38072 * 120.31135 * 359.76361 * 6 5 4 8 8 C 1.39739 * 120.17351 * 0.51328 * 7 6 5 9 9 C 1.47825 * 120.06881 * 179.73691 * 8 7 6 10 10 O 1.21560 * 120.00281 * 179.72714 * 9 8 7 11 11 N 1.34776 * 120.00130 * 359.72736 * 9 8 7 12 12 C 1.39593 * 120.00065 * 184.55043 * 11 9 8 13 13 C 1.37864 * 119.64726 * 144.78489 * 12 11 9 14 14 C 1.40283 * 119.56104 * 180.23126 * 13 12 11 15 15 C 1.40777 * 120.96888 * 179.72447 * 14 13 12 16 16 C 1.35724 * 119.99469 * 180.02562 * 15 14 13 17 17 C 1.40476 * 120.84285 * 359.97438 * 16 15 14 18 Xx 1.56999 * 119.71673 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00228 * 359.97438 * 18 17 16 20 19 O 1.42001 * 119.99702 * 180.02562 * 18 17 16 21 20 C 1.38445 * 120.55827 * 359.53295 * 17 16 15 22 21 C 1.40173 * 119.50253 * 0.71797 * 21 17 16 23 22 C 1.40758 * 120.98616 * 179.23741 * 22 21 17 24 23 C 1.35856 * 119.90626 * 180.02562 * 23 22 21 25 24 C 1.39278 * 119.86437 * 359.46593 * 8 7 6 26 25 H 1.07997 * 119.93448 * 359.97438 * 5 4 2 27 26 H 1.07995 * 119.83799 * 180.02562 * 6 5 4 28 27 H 1.08006 * 119.91388 * 180.27550 * 7 6 5 29 28 H 0.96999 * 119.99926 * 4.55291 * 11 9 8 30 29 H 1.07997 * 120.22311 * 359.95468 * 13 12 11 31 30 H 1.07998 * 119.99896 * 359.97438 * 15 14 13 32 31 H 1.07994 * 119.57662 * 179.97438 * 16 15 14 33 32 H 0.96700 * 114.00534 * 180.02562 * 19 18 17 34 33 H 0.96705 * 113.99990 * 179.97438 * 20 18 17 35 34 H 1.08006 * 120.24351 * 179.97438 * 21 17 16 36 35 H 1.08001 * 120.04766 * 0.05037 * 23 22 21 37 36 H 1.08005 * 119.55876 * 179.97438 * 24 23 22 38 37 H 1.07995 * 120.15464 * 180.24965 * 25 8 7 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9607 -1.2778 0.0006 5 6 3.3587 -1.2799 0.0011 6 6 4.0500 -2.4751 0.0022 7 6 3.3671 -3.6751 0.0076 8 6 1.9698 -3.6881 0.0013 9 6 1.2411 -4.9743 0.0013 10 8 0.0255 -4.9841 0.0008 11 7 1.9243 -6.1360 0.0018 12 6 1.2394 -7.3486 -0.0941 13 6 1.8027 -8.3967 -0.7904 14 6 1.1107 -9.6129 -0.8897 15 6 1.6555 -10.7005 -1.5983 16 6 0.9686 -11.8681 -1.6823 17 6 -0.2869 -12.0108 -1.0686 18 8 -0.4868 -14.4550 -1.9032 19 8 -2.3281 -13.5241 -0.5645 20 6 -0.8452 -10.9633 -0.3560 21 6 -0.1547 -9.7471 -0.2617 22 6 -0.7004 -8.6566 0.4414 23 6 -0.0123 -7.4877 0.5185 24 6 1.2651 -2.4868 0.0007 25 1 3.8991 -0.3449 0.0007 26 1 5.1300 -2.4712 0.0030 27 1 3.9144 -4.6063 0.0129 28 1 2.8920 -6.1295 0.0689 29 1 2.7683 -8.2808 -1.2600 30 1 2.6196 -10.6056 -2.0756 31 1 1.3927 -12.6980 -2.2279 32 1 -1.0351 -15.2514 -1.9180 33 1 -2.7251 -14.3970 -0.6893 34 1 -1.8111 -11.0784 0.1134 35 1 -1.6646 -8.7491 0.9192 36 1 -0.4365 -6.6544 1.0590 37 1 0.1852 -2.4913 -0.0001 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 REAL300009850673.mol2 38 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 21:43:10 Heat of formation + Delta-G solvation = 26.031732 kcal Electronic energy + Delta-G solvation = -26476.725866 eV Core-core repulsion = 22191.540797 eV Total energy + Delta-G solvation = -4285.185069 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.102 amu Computer time = 4.21 seconds Orbital eigenvalues (eV) -41.52025 -40.32690 -38.56416 -37.16721 -36.48192 -34.90083 -33.34794 -32.51645 -32.15546 -31.59265 -31.19889 -30.49468 -30.38053 -28.91685 -24.47109 -24.25680 -23.23563 -22.88972 -22.26225 -20.84461 -19.21838 -18.54905 -17.64086 -17.17987 -16.61835 -16.12364 -15.78981 -15.40922 -15.23436 -14.96656 -14.72192 -14.51845 -14.44823 -14.32940 -14.05699 -13.85544 -13.80658 -13.45106 -13.30790 -13.20626 -12.87969 -12.67197 -12.46228 -11.86133 -11.77104 -11.45161 -11.09147 -10.89490 -10.54727 -10.28387 -10.22400 -10.06469 -9.15602 -9.09802 -8.69604 -8.46264 -8.36293 -7.85114 -7.71023 -7.50660 -5.45707 -2.18421 -0.47492 -0.01512 0.97142 1.19218 1.67171 1.98145 2.57963 2.80257 3.24314 3.59732 3.72596 3.90558 3.98526 4.06475 4.25362 4.31422 4.57695 4.62858 4.83993 4.92205 4.93235 4.96362 5.13404 5.19580 5.31487 5.41423 5.53849 5.64955 5.70858 5.75027 5.76416 5.85824 5.88421 5.96118 6.19749 6.31782 6.38699 6.58978 6.77441 7.00848 7.17914 7.32815 7.33594 7.50796 7.84347 10.27383 10.67730 Molecular weight = 323.10amu Principal moments of inertia in cm(-1) A = 0.030695 B = 0.002268 C = 0.002147 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 911.982870 B =12340.961427 C =13040.206754 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.519 3.481 3 O -0.683 6.683 4 C -0.141 4.141 5 C -0.051 4.051 6 C -0.145 4.145 7 C -0.094 4.094 8 C -0.168 4.168 9 C 0.570 3.430 10 O -0.509 6.509 11 N -0.677 5.677 12 C 0.193 3.807 13 C -0.147 4.147 14 C -0.030 4.030 15 C -0.057 4.057 16 C -0.112 4.112 17 C 0.317 3.683 18 O -0.681 6.681 19 O -0.681 6.681 20 C -0.078 4.078 21 C -0.039 4.039 22 C -0.074 4.074 23 C -0.099 4.099 24 C -0.016 4.016 25 H 0.134 0.866 26 H 0.125 0.875 27 H 0.116 0.884 28 H 0.415 0.585 29 H 0.145 0.855 30 H 0.170 0.830 31 H 0.171 0.829 32 H 0.331 0.669 33 H 0.332 0.668 34 H 0.177 0.823 35 H 0.147 0.853 36 H 0.157 0.843 37 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.420 -23.657 -0.400 25.114 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 -0.595 6.595 2 C 0.354 3.646 3 O -0.599 6.599 4 C -0.143 4.143 5 C -0.070 4.070 6 C -0.163 4.163 7 C -0.113 4.113 8 C -0.172 4.172 9 C 0.361 3.639 10 O -0.384 6.384 11 N -0.322 5.322 12 C 0.097 3.903 13 C -0.169 4.169 14 C -0.030 4.030 15 C -0.075 4.075 16 C -0.130 4.130 17 C 0.307 3.693 18 O -0.511 6.511 19 O -0.510 6.510 20 C -0.096 4.096 21 C -0.040 4.040 22 C -0.093 4.093 23 C -0.118 4.118 24 C -0.035 4.035 25 H 0.152 0.848 26 H 0.142 0.858 27 H 0.134 0.866 28 H 0.254 0.746 29 H 0.163 0.837 30 H 0.187 0.813 31 H 0.189 0.811 32 H 0.165 0.835 33 H 0.166 0.834 34 H 0.194 0.806 35 H 0.165 0.835 36 H 0.175 0.825 37 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 8.084 -21.882 -0.292 23.329 hybrid contribution -0.411 -2.429 -0.188 2.471 sum 7.672 -24.310 -0.480 25.497 Atomic orbital electron populations 1.90755 1.17132 1.90117 1.61483 1.16658 0.86058 0.84572 0.77278 1.90735 1.73921 1.33318 1.61944 1.22997 0.94830 0.99579 0.96913 1.21799 0.94401 0.98181 0.92585 1.21018 0.99699 0.92261 1.03333 1.21093 0.92521 0.97941 0.99720 1.19552 0.93679 0.92107 1.11816 1.18655 0.87231 0.83431 0.74571 1.90782 1.13406 1.87040 1.47183 1.43587 1.11287 1.03864 1.73493 1.17904 0.92981 0.85627 0.93786 1.20853 1.02288 0.91953 1.01768 1.18027 0.93431 0.94554 0.97021 1.20973 0.99812 0.88081 0.98635 1.21059 0.90613 0.99672 1.01633 1.28291 0.83328 0.54447 1.03215 1.93499 1.43518 1.33591 1.80458 1.93495 1.46024 1.31416 1.80045 1.21749 1.03190 0.86886 0.97741 1.17636 0.93867 0.90870 1.01600 1.20957 1.00327 0.90579 0.97405 1.21319 0.93839 0.98412 0.98219 1.21648 1.01434 0.89645 0.90735 0.84771 0.85754 0.86603 0.74647 0.83735 0.81303 0.81144 0.83455 0.83368 0.80606 0.83539 0.82516 0.83976 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -23.67 17.24 -20.54 -0.35 -24.03 16 2 C 0.52 16.58 8.01 34.53 0.28 16.86 16 3 O -0.68 -23.39 17.23 -20.54 -0.35 -23.75 16 4 C -0.14 -3.46 5.87 -105.05 -0.62 -4.07 16 5 C -0.05 -1.02 9.59 -39.06 -0.37 -1.40 16 6 C -0.15 -2.11 10.02 -39.70 -0.40 -2.51 16 7 C -0.09 -1.21 9.54 -39.08 -0.37 -1.59 16 8 C -0.17 -2.73 5.87 -105.03 -0.62 -3.35 16 9 C 0.57 8.07 7.60 -12.34 -0.09 7.97 16 10 O -0.51 -8.78 13.73 5.31 0.07 -8.71 16 11 N -0.68 -6.23 5.25 -10.75 -0.06 -6.29 16 12 C 0.19 1.65 6.28 -83.78 -0.53 1.13 16 13 C -0.15 -0.87 9.69 -38.95 -0.38 -1.25 16 14 C -0.03 -0.18 5.74 -106.77 -0.61 -0.79 16 15 C -0.06 -0.24 9.73 -39.52 -0.38 -0.63 16 16 C -0.11 -0.73 9.65 -39.64 -0.38 -1.11 16 17 C 0.32 3.05 9.78 -38.66 -0.38 2.67 16 18 O -0.68 -10.75 17.20 -57.73 -0.99 -11.74 16 19 O -0.68 -10.94 17.19 -57.73 -0.99 -11.93 16 20 C -0.08 -0.62 9.49 -38.78 -0.37 -0.99 16 21 C -0.04 -0.28 5.74 -106.82 -0.61 -0.89 16 22 C -0.07 -0.55 9.74 -39.48 -0.38 -0.93 16 23 C -0.10 -0.92 8.58 -39.75 -0.34 -1.26 16 24 C -0.02 -0.34 9.14 -38.73 -0.35 -0.69 16 25 H 0.13 2.70 7.63 -52.49 -0.40 2.30 16 26 H 0.12 1.34 8.06 -52.49 -0.42 0.92 16 27 H 0.12 0.90 6.40 -52.48 -0.34 0.57 16 28 H 0.42 2.46 6.85 -40.82 -0.28 2.18 16 29 H 0.14 0.44 8.06 -52.49 -0.42 0.01 16 30 H 0.17 0.13 8.06 -52.49 -0.42 -0.29 16 31 H 0.17 1.04 7.73 -52.49 -0.41 0.63 16 32 H 0.33 4.32 8.90 45.56 0.41 4.73 16 33 H 0.33 4.40 8.90 45.56 0.41 4.81 16 34 H 0.18 1.34 7.73 -52.48 -0.41 0.94 16 35 H 0.15 0.79 8.06 -52.49 -0.42 0.37 16 36 H 0.16 1.75 6.18 -52.48 -0.32 1.42 16 37 H 0.14 3.36 7.23 -52.49 -0.38 2.98 16 LS Contribution 337.70 15.07 5.09 5.09 Total: -1.00 -44.69 337.70 -7.92 -52.60 By element: Atomic # 1 Polarization: 24.97 SS G_CDS: -3.41 Total: 21.56 kcal Atomic # 6 Polarization: 14.10 SS G_CDS: -6.92 Total: 7.18 kcal Atomic # 7 Polarization: -6.23 SS G_CDS: -0.06 Total: -6.29 kcal Atomic # 8 Polarization: -77.53 SS G_CDS: -2.62 Total: -80.15 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -44.69 -7.92 -52.60 kcal The number of atoms in the molecule is 37 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. REAL300009850673.mol2 38 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 78.637 kcal (2) G-P(sol) polarization free energy of solvation -44.687 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.949 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.918 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.605 kcal (6) G-S(sol) free energy of system = (1) + (5) 26.032 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.21 seconds