Wall clock time and date at job start Thu Jan 16 2020 22:43:10 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= 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 1.21927 * 1 3 3 O 1.21924 * 119.99848 * 2 1 4 4 C 1.50697 * 120.00049 * 180.02562 * 2 1 3 5 5 N 1.46899 * 109.47306 * 19.20374 * 4 2 1 6 6 H 1.00895 * 109.47409 * 306.23154 * 5 4 2 7 7 H 1.00900 * 109.47600 * 186.23014 * 5 4 2 8 8 C 1.46900 * 109.46768 * 66.23158 * 5 4 2 9 9 C 1.50706 * 109.46960 * 178.66395 * 8 5 4 10 10 C 1.37951 * 120.06083 * 100.41956 * 9 8 5 11 11 C 1.38393 * 120.11946 * 179.72233 * 10 9 8 12 12 C 1.38351 * 120.24313 * 0.55117 * 11 10 9 13 13 C 1.37995 * 120.12379 * 359.72293 * 12 11 10 14 14 C 1.39372 * 119.87371 * 0.02562 * 13 12 11 15 Xx 1.57002 * 120.11938 * 180.02562 * 14 13 12 16 15 O 1.41995 * 120.00041 * 188.26341 * 15 14 13 17 16 O 1.41999 * 119.99820 * 8.26203 * 15 14 13 18 17 C 1.50698 * 109.47112 * 259.20731 * 4 2 1 19 18 C 1.36094 * 119.50640 * 260.00018 * 18 4 2 20 19 C 1.40544 * 119.65786 * 179.97438 * 19 18 4 21 20 C 1.40499 * 121.29529 * 180.02562 * 20 19 18 22 21 C 1.36129 * 119.65425 * 179.97438 * 21 20 19 23 22 C 1.39326 * 120.98940 * 359.97438 * 22 21 20 24 23 C 1.36125 * 120.98916 * 0.02673 * 23 22 21 25 24 C 1.40499 * 119.65259 * 359.95421 * 24 23 22 26 25 C 1.40555 * 121.28497 * 180.02562 * 25 24 23 27 26 C 1.36083 * 119.65240 * 179.72162 * 26 25 24 28 27 H 1.08995 * 109.47637 * 139.20536 * 4 2 1 29 28 H 1.09000 * 109.47366 * 58.66870 * 8 5 4 30 29 H 1.09000 * 109.47350 * 298.66145 * 8 5 4 31 30 H 1.07997 * 119.94413 * 359.97438 * 10 9 8 32 31 H 1.07999 * 119.87886 * 180.27624 * 11 10 9 33 32 H 1.08003 * 119.93526 * 179.75186 * 12 11 10 34 33 H 1.07998 * 120.06310 * 179.97438 * 13 12 11 35 34 H 0.96705 * 114.00257 * 174.96636 * 16 15 14 36 35 H 0.96708 * 113.99783 * 179.97438 * 17 15 14 37 36 H 1.08009 * 120.16749 * 0.02562 * 19 18 4 38 37 H 1.08000 * 120.17001 * 359.95453 * 21 20 19 39 38 H 1.08000 * 119.50428 * 179.97438 * 22 21 20 40 39 H 1.08002 * 119.50600 * 180.02562 * 23 22 21 41 40 H 1.08001 * 120.17193 * 179.97438 * 24 23 22 42 41 H 1.08003 * 120.17189 * 0.02562 * 26 25 24 43 42 H 1.08004 * 119.50714 * 180.26786 * 27 26 25 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0850 -2.3829 -0.4566 6 1 0.2448 -2.3857 0.1020 7 1 1.5558 -3.2701 -0.3602 8 6 0.7348 -2.1652 -1.8666 9 6 -0.1494 -3.2884 -2.3438 10 6 -1.5141 -3.1052 -2.4287 11 6 -2.3266 -4.1340 -2.8722 12 6 -1.7772 -5.3546 -3.2218 13 6 -0.4140 -5.5507 -3.1354 14 6 0.4096 -4.5164 -2.6944 15 8 2.7781 -3.7458 -1.9825 16 8 2.5481 -5.9163 -3.1160 17 6 2.4543 -1.6077 1.3949 18 6 3.7467 -1.3436 1.7301 19 6 4.1990 -1.6241 3.0308 20 6 5.5257 -1.3647 3.4140 21 6 5.9280 -1.6489 4.6830 22 6 5.0432 -2.1939 5.6110 23 6 3.7507 -2.4585 5.2755 24 6 3.2988 -2.1781 3.9751 25 6 1.9715 -2.4371 3.5920 26 6 1.5676 -2.1473 2.3252 27 1 2.8282 -1.2305 -0.6719 28 1 1.6442 -2.1387 -2.4669 29 1 0.2051 -1.2179 -1.9673 30 1 -1.9488 -2.1560 -2.1524 31 1 -3.3940 -3.9849 -2.9413 32 1 -2.4164 -6.1553 -3.5635 33 1 0.0138 -6.5041 -3.4083 34 1 3.7072 -4.0006 -1.8986 35 1 3.5082 -5.9596 -3.0086 36 1 4.4209 -0.9199 1.0004 37 1 6.2226 -0.9424 2.7052 38 1 6.9485 -1.4490 4.9748 39 1 5.3879 -2.4097 6.6115 40 1 3.0762 -2.8814 6.0053 41 1 1.2744 -2.8593 4.3008 42 1 0.5460 -2.3432 2.0346 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018001632.mol2 43 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 22:43:10 Heat of formation + Delta-G solvation = 137.826316 kcal Electronic energy + Delta-G solvation = -29104.274572 eV Core-core repulsion = 24946.114635 eV Total energy + Delta-G solvation = -4158.159937 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 5.71 seconds Orbital eigenvalues (eV) -42.72456 -41.45747 -40.65956 -38.31415 -37.49603 -34.44974 -34.37892 -33.71477 -33.51458 -32.87908 -32.72697 -31.75540 -30.52223 -28.41064 -27.18684 -24.60994 -24.50524 -23.68316 -23.19933 -22.91585 -21.10152 -19.54798 -19.24659 -18.41065 -18.19664 -17.79034 -17.39178 -17.10649 -16.78176 -16.54364 -16.10391 -15.81931 -15.67292 -15.41487 -15.35941 -15.28620 -14.95158 -14.80856 -14.57697 -14.43432 -14.32650 -14.28003 -14.05647 -13.76706 -13.43214 -13.32456 -12.73159 -12.38031 -12.08471 -11.82943 -11.73530 -11.43845 -11.35004 -11.29333 -10.99748 -10.33622 -9.88074 -9.76165 -9.61494 -9.27629 -8.80864 -6.72857 -3.57011 -1.30533 -1.03181 -0.48715 -0.09550 0.82901 1.09163 1.40834 1.90910 1.97938 2.34130 2.66221 2.77175 2.87299 3.01317 3.04372 3.05836 3.10904 3.25898 3.40418 3.54338 3.66198 3.78832 3.82856 3.86435 3.95068 3.99045 4.02814 4.06432 4.13571 4.22437 4.24504 4.25946 4.27452 4.34875 4.41994 4.45767 4.48045 4.76811 4.92543 5.03985 5.16283 5.19717 5.34222 5.56454 5.58088 5.79009 5.98724 6.07150 6.37909 8.35812 8.63800 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.500 3.500 3 O -0.630 6.630 4 C 0.002 3.998 5 N -0.471 5.471 6 H 0.416 0.584 7 H 0.419 0.581 8 C 0.051 3.949 9 C -0.127 4.127 10 C -0.050 4.050 11 C -0.104 4.104 12 C -0.051 4.051 13 C -0.112 4.112 14 C 0.321 3.679 15 O -0.721 6.721 16 O -0.608 6.608 17 C -0.098 4.098 18 C -0.063 4.063 19 C -0.049 4.049 20 C -0.101 4.101 21 C -0.114 4.114 22 C -0.110 4.110 23 C -0.108 4.108 24 C -0.048 4.048 25 C -0.092 4.092 26 C -0.122 4.122 27 H 0.138 0.862 28 H 0.156 0.844 29 H 0.152 0.848 30 H 0.182 0.818 31 H 0.168 0.832 32 H 0.174 0.826 33 H 0.180 0.820 34 H 0.343 0.657 35 H 0.349 0.651 36 H 0.135 0.865 37 H 0.131 0.869 38 H 0.127 0.873 39 H 0.126 0.874 40 H 0.129 0.871 41 H 0.134 0.866 42 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.654 -13.136 -2.927 14.598 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 -0.587 6.587 2 C 0.329 3.671 3 O -0.539 6.539 4 C -0.104 4.104 5 N 0.032 4.968 6 H 0.249 0.751 7 H 0.256 0.744 8 C -0.071 4.071 9 C -0.128 4.128 10 C -0.068 4.068 11 C -0.122 4.122 12 C -0.069 4.069 13 C -0.129 4.129 14 C 0.309 3.691 15 O -0.553 6.553 16 O -0.437 6.437 17 C -0.099 4.099 18 C -0.082 4.082 19 C -0.049 4.049 20 C -0.119 4.119 21 C -0.132 4.132 22 C -0.128 4.128 23 C -0.126 4.126 24 C -0.048 4.048 25 C -0.109 4.109 26 C -0.140 4.140 27 H 0.155 0.845 28 H 0.174 0.826 29 H 0.170 0.830 30 H 0.199 0.801 31 H 0.185 0.815 32 H 0.191 0.809 33 H 0.197 0.803 34 H 0.181 0.819 35 H 0.186 0.814 36 H 0.153 0.847 37 H 0.149 0.851 38 H 0.145 0.855 39 H 0.144 0.856 40 H 0.147 0.853 41 H 0.151 0.849 42 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -7.134 -12.253 -3.265 14.550 hybrid contribution 2.325 -0.930 0.350 2.529 sum -4.809 -13.183 -2.915 14.332 Atomic orbital electron populations 1.90791 1.16021 1.88605 1.63308 1.17871 0.86434 0.84645 0.78137 1.90887 1.73289 1.30481 1.59196 1.24118 0.97735 0.92700 0.95854 1.44115 1.19006 1.18920 1.14758 0.75135 0.74439 1.22428 1.04298 0.99205 0.81214 1.20389 0.93200 0.92565 1.06601 1.21755 0.87008 1.01983 0.96042 1.21919 1.02852 0.91921 0.95489 1.21634 0.89487 0.99107 0.96657 1.21889 0.89961 1.01660 0.99427 1.29006 0.44334 0.92734 1.03036 1.93119 1.27261 1.45382 1.89489 1.93438 1.25676 1.39869 1.84755 1.18919 0.94635 1.02910 0.93435 1.20857 0.94781 0.96756 0.95777 1.18038 0.94153 0.99334 0.93376 1.21098 0.94568 0.99227 0.96996 1.20944 1.00153 0.98596 0.93489 1.20954 0.93679 0.98332 0.99845 1.21067 0.96423 1.00068 0.95021 1.18145 0.93690 0.98914 0.94032 1.20966 0.94820 0.99191 0.95971 1.20496 0.98452 1.00828 0.94251 0.84453 0.82620 0.83004 0.80060 0.81490 0.80866 0.80316 0.81940 0.81411 0.84671 0.85128 0.85549 0.85605 0.85269 0.84857 0.86338 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 -6.90 15.81 -20.23 -0.32 -7.22 16 2 C 0.50 4.62 6.46 36.00 0.23 4.85 16 3 O -0.63 -9.75 18.00 -20.23 -0.36 -10.11 16 4 C 0.00 0.00 2.49 -70.02 -0.17 -0.17 16 5 N -0.47 2.00 1.03 -110.46 -0.11 1.89 16 6 H 0.42 -2.33 6.48 -39.29 -0.25 -2.58 16 7 H 0.42 -2.35 6.43 -39.29 -0.25 -2.61 16 8 C 0.05 -0.23 4.29 -4.97 -0.02 -0.25 16 9 C -0.13 0.85 5.38 -104.29 -0.56 0.29 16 10 C -0.05 0.43 9.66 -39.63 -0.38 0.05 16 11 C -0.10 1.03 10.04 -39.48 -0.40 0.63 16 12 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 13 C -0.11 0.80 9.76 -39.25 -0.38 0.41 16 14 C 0.32 -1.64 9.71 -38.72 -0.38 -2.02 16 15 O -0.72 0.85 12.09 -57.73 -0.70 0.15 16 16 O -0.61 -1.02 17.28 -57.73 -1.00 -2.02 16 17 C -0.10 -0.19 4.78 -104.97 -0.50 -0.69 16 18 C -0.06 -0.17 9.36 -39.48 -0.37 -0.54 16 19 C -0.05 -0.14 5.74 -106.84 -0.61 -0.76 16 20 C -0.10 -0.18 9.77 -39.49 -0.39 -0.57 16 21 C -0.11 -0.11 9.95 -39.94 -0.40 -0.51 16 22 C -0.11 -0.08 9.95 -39.94 -0.40 -0.48 16 23 C -0.11 -0.12 9.77 -39.49 -0.39 -0.50 16 24 C -0.05 -0.11 5.74 -106.83 -0.61 -0.73 16 25 C -0.09 -0.08 9.77 -39.48 -0.39 -0.47 16 26 C -0.12 -0.08 9.20 -39.93 -0.37 -0.45 16 27 H 0.14 0.12 7.86 -51.93 -0.41 -0.29 16 28 H 0.16 -0.49 6.12 -51.93 -0.32 -0.81 16 29 H 0.15 -0.45 6.35 -51.93 -0.33 -0.78 16 30 H 0.18 -1.72 8.03 -52.49 -0.42 -2.14 16 31 H 0.17 -1.98 8.06 -52.49 -0.42 -2.40 16 32 H 0.17 -2.08 8.06 -52.48 -0.42 -2.50 16 33 H 0.18 -1.22 7.80 -52.49 -0.41 -1.63 16 34 H 0.34 -0.55 8.91 45.56 0.41 -0.15 16 35 H 0.35 -0.15 8.91 45.56 0.41 0.25 16 36 H 0.14 0.24 8.00 -52.48 -0.42 -0.18 16 37 H 0.13 0.01 8.06 -52.49 -0.42 -0.41 16 38 H 0.13 -0.13 8.06 -52.49 -0.42 -0.55 16 39 H 0.13 -0.17 8.06 -52.49 -0.42 -0.59 16 40 H 0.13 -0.14 8.06 -52.49 -0.42 -0.57 16 41 H 0.13 -0.21 8.06 -52.48 -0.42 -0.63 16 42 H 0.12 -0.26 6.72 -52.48 -0.35 -0.61 16 LS Contribution 354.07 15.07 5.34 5.34 Total: 0.00 -23.63 354.07 -9.35 -32.98 By element: Atomic # 1 Polarization: -13.89 SS G_CDS: -5.31 Total: -19.21 kcal Atomic # 6 Polarization: 5.08 SS G_CDS: -6.88 Total: -1.80 kcal Atomic # 7 Polarization: 2.00 SS G_CDS: -0.11 Total: 1.89 kcal Atomic # 8 Polarization: -16.81 SS G_CDS: -2.38 Total: -19.19 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -23.63 -9.35 -32.98 kcal The number of atoms in the molecule is 42 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. REAL300018001632.mol2 43 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 170.804 kcal (2) G-P(sol) polarization free energy of solvation -23.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.175 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.349 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -32.978 kcal (6) G-S(sol) free energy of system = (1) + (5) 137.826 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.71 seconds