Wall clock time and date at job start Fri Jan 17 2020 00:05:58 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 C 2 2 C 1.52998 * 1 3 3 N 1.46900 * 109.47465 * 2 1 4 4 H 1.00899 * 109.47153 * 305.95495 * 3 2 1 5 5 H 1.00901 * 109.47030 * 185.94767 * 3 2 1 6 6 C 1.46901 * 109.46506 * 65.94876 * 3 2 1 7 7 C 1.50704 * 109.46878 * 180.02562 * 6 3 2 8 8 C 1.38373 * 119.87777 * 89.99769 * 7 6 3 9 9 C 1.37979 * 120.11979 * 179.70445 * 8 7 6 10 10 C 1.39387 * 119.87731 * 0.27541 * 9 8 7 11 Xx 1.56996 * 120.11941 * 180.02562 * 10 9 8 12 11 O 1.42002 * 120.00093 * 0.02562 * 11 10 9 13 12 O 1.42008 * 119.99880 * 180.02562 * 11 10 9 14 13 C 1.39389 * 119.75955 * 0.02562 * 10 9 8 15 14 C 1.37973 * 119.87602 * 359.97438 * 14 10 9 16 15 C 1.53002 * 109.47023 * 239.99863 * 2 1 3 17 16 C 1.50706 * 109.54147 * 62.41600 * 16 2 1 18 17 O 1.21914 * 120.00191 * 88.15935 * 17 16 2 19 18 O 1.21924 * 119.99423 * 268.16444 * 17 16 2 20 19 C 1.53174 * 109.54751 * 302.23865 * 16 2 1 21 20 C 1.53103 * 109.16025 * 183.24131 * 20 16 2 22 21 O 1.42899 * 109.48539 * 57.46939 * 21 20 16 23 22 C 1.42900 * 114.10116 * 298.88807 * 22 21 20 24 23 C 1.53098 * 109.41148 * 61.16153 * 23 22 21 25 24 H 1.08994 * 109.47480 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47066 * 300.00316 * 1 2 3 27 26 H 1.09008 * 109.47340 * 59.99615 * 1 2 3 28 27 H 1.09003 * 109.46979 * 120.00682 * 2 1 3 29 28 H 1.08993 * 109.47526 * 60.00272 * 6 3 2 30 29 H 1.09003 * 109.47335 * 299.99579 * 6 3 2 31 30 H 1.07996 * 119.93926 * 359.97438 * 8 7 6 32 31 H 1.08000 * 120.05626 * 180.25568 * 9 8 7 33 32 H 0.96699 * 113.99729 * 179.97438 * 12 11 10 34 33 H 0.96703 * 113.99665 * 180.02562 * 13 11 10 35 34 H 1.07997 * 120.06512 * 180.02562 * 14 10 9 36 35 H 1.08005 * 119.94350 * 180.02562 * 15 14 10 37 36 H 1.09004 * 109.52109 * 303.05731 * 20 16 2 38 37 H 1.09002 * 109.52463 * 63.24325 * 20 16 2 39 38 H 1.09003 * 109.40375 * 297.48840 * 21 20 16 40 39 H 1.09001 * 109.49082 * 177.51040 * 21 20 16 41 40 H 1.09000 * 109.48283 * 301.17943 * 23 22 21 42 41 H 1.09000 * 109.48995 * 181.14670 * 23 22 21 43 42 H 1.08997 * 109.51709 * 182.48603 * 24 23 22 44 43 H 1.08999 * 109.57656 * 62.32920 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 7 2.0197 1.3850 0.0000 4 1 1.6053 1.8883 -0.7700 5 1 3.0239 1.3866 -0.0986 6 6 1.6507 2.0347 1.2648 7 6 2.1526 3.4557 1.2646 8 6 1.3490 4.4705 0.7757 9 6 1.8010 5.7741 0.7788 10 6 3.0720 6.0671 1.2703 11 8 2.7666 8.5928 0.7823 12 8 4.8874 7.8440 1.7780 13 6 3.8797 5.0401 1.7559 14 6 3.4176 3.7401 1.7480 15 6 2.0400 -0.7213 -1.2492 16 6 1.5880 0.0216 -2.4801 17 8 2.2713 0.9240 -2.9328 18 8 0.5387 -0.2799 -3.0231 19 6 1.4848 -2.1486 -1.2795 20 6 2.0644 -2.8877 -2.4885 21 8 3.4914 -2.8778 -2.4141 22 6 4.0676 -1.5703 -2.4314 23 6 3.5703 -0.7790 -1.2188 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5139 0.8900 26 1 -0.3634 0.5139 -0.8900 27 1 1.8933 -0.5140 0.8899 28 1 2.0984 1.4910 2.0967 29 1 0.5659 2.0329 1.3713 30 1 0.3644 4.2423 0.3950 31 1 1.1713 6.5659 0.4007 32 1 3.1722 9.4695 0.8278 33 1 5.1185 8.7823 1.7416 34 1 4.8652 5.2616 2.1382 35 1 4.0424 2.9435 2.1244 36 1 1.7691 -2.6694 -0.3651 37 1 0.3981 -2.1152 -1.3578 38 1 1.7447 -2.3904 -3.4043 39 1 1.7075 -3.9176 -2.4906 40 1 3.7742 -1.0557 -3.3464 41 1 5.1539 -1.6510 -2.3921 42 1 3.9738 0.2330 -1.2539 43 1 3.8981 -1.2702 -0.3026 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 REAL300018418462.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:05:58 Heat of formation + Delta-G solvation = 44.165962 kcal Electronic energy + Delta-G solvation = -27197.592431 eV Core-core repulsion = 23174.970489 eV Total energy + Delta-G solvation = -4022.621942 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.86 seconds Orbital eigenvalues (eV) -43.38652 -41.51176 -39.96237 -38.23309 -35.66803 -34.48652 -33.49872 -33.47397 -33.18019 -32.67209 -32.17480 -31.20988 -28.46174 -26.46971 -25.05416 -24.53656 -23.95451 -23.38751 -22.69428 -20.54624 -19.68591 -18.74000 -18.13576 -17.58945 -17.52557 -17.01626 -16.98018 -16.70995 -16.02114 -15.83801 -15.80257 -15.74623 -15.56588 -15.25917 -15.14116 -15.07359 -14.70035 -14.57284 -14.23185 -14.15195 -13.84864 -13.38854 -13.35702 -13.23795 -13.14470 -12.76110 -12.21322 -11.57666 -11.51446 -11.39341 -11.33231 -11.32229 -11.20674 -10.36581 -10.13302 -9.57200 -9.43727 -8.99853 -6.45848 -3.33926 -1.45045 -1.03488 0.16600 1.27229 1.65713 2.01372 2.08573 2.43424 2.49542 2.52045 2.66316 2.72680 2.93141 2.95358 3.06453 3.13673 3.20794 3.35895 3.51821 3.68825 3.71807 3.72542 3.78835 3.86730 3.95722 4.01953 4.08521 4.15392 4.24894 4.27312 4.32219 4.39396 4.56603 4.70441 4.74019 4.84682 4.89407 5.05766 5.10177 5.21310 5.31125 6.29573 6.45544 6.48340 8.56857 8.88774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.181 4.181 2 C 0.052 3.948 3 N -0.504 5.504 4 H 0.436 0.564 5 H 0.425 0.575 6 C 0.041 3.959 7 C -0.150 4.150 8 C -0.048 4.048 9 C -0.105 4.105 10 C 0.328 3.672 11 O -0.643 6.643 12 O -0.647 6.647 13 C -0.106 4.106 14 C -0.052 4.052 15 C -0.160 4.160 16 C 0.490 3.510 17 O -0.684 6.684 18 O -0.652 6.652 19 C -0.120 4.120 20 C 0.059 3.941 21 O -0.386 6.386 22 C 0.063 3.937 23 C -0.138 4.138 24 H 0.105 0.895 25 H 0.070 0.930 26 H 0.094 0.906 27 H 0.129 0.871 28 H 0.144 0.856 29 H 0.146 0.854 30 H 0.172 0.828 31 H 0.180 0.820 32 H 0.343 0.657 33 H 0.343 0.657 34 H 0.179 0.821 35 H 0.170 0.830 36 H 0.062 0.938 37 H 0.089 0.911 38 H 0.066 0.934 39 H 0.093 0.907 40 H 0.066 0.934 41 H 0.092 0.908 42 H 0.070 0.930 43 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.898 -0.622 14.296 14.338 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 C -0.238 4.238 2 C -0.050 4.050 3 N 0.001 4.999 4 H 0.272 0.728 5 H 0.259 0.741 6 C -0.081 4.081 7 C -0.150 4.150 8 C -0.067 4.067 9 C -0.122 4.122 10 C 0.315 3.685 11 O -0.472 6.472 12 O -0.477 6.477 13 C -0.124 4.124 14 C -0.071 4.071 15 C -0.163 4.163 16 C 0.322 3.678 17 O -0.600 6.600 18 O -0.565 6.565 19 C -0.158 4.158 20 C -0.018 4.018 21 O -0.305 6.305 22 C -0.013 4.013 23 C -0.176 4.176 24 H 0.124 0.876 25 H 0.088 0.912 26 H 0.113 0.887 27 H 0.147 0.853 28 H 0.162 0.838 29 H 0.164 0.836 30 H 0.189 0.811 31 H 0.197 0.803 32 H 0.179 0.821 33 H 0.179 0.821 34 H 0.197 0.803 35 H 0.188 0.812 36 H 0.081 0.919 37 H 0.108 0.892 38 H 0.085 0.915 39 H 0.112 0.888 40 H 0.084 0.916 41 H 0.110 0.890 42 H 0.089 0.911 43 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges -1.594 -2.114 14.180 14.425 hybrid contribution 0.992 2.444 0.049 2.638 sum -0.602 0.330 14.230 14.246 Atomic orbital electron populations 1.22459 0.89782 1.07390 1.04145 1.23268 0.99668 0.78241 1.03863 1.44679 1.20821 1.17397 1.17000 0.72831 0.74102 1.22499 1.07411 0.91059 0.87143 1.19964 0.95952 0.94634 1.04486 1.21238 1.00850 0.87716 0.96847 1.21693 0.93841 0.97515 0.99156 1.28970 0.88822 0.51757 0.98954 1.93448 1.39200 1.26021 1.88499 1.93444 1.40203 1.25492 1.88514 1.21658 1.03892 0.87308 0.99522 1.21171 0.94691 0.93574 0.97631 1.22772 0.96374 0.99108 0.98084 1.18035 0.84568 0.82354 0.82799 1.90772 1.62015 1.38122 1.69133 1.90799 1.29525 1.72917 1.63220 1.21944 1.02153 0.92300 0.99370 1.22594 0.80310 1.00913 0.97940 1.87893 1.20339 1.27478 1.94781 1.22459 0.97884 0.83616 0.97386 1.22115 0.94029 1.00980 1.00489 0.87629 0.91168 0.88726 0.85296 0.83811 0.83621 0.81082 0.80255 0.82060 0.82122 0.80333 0.81227 0.91892 0.89220 0.91532 0.88844 0.91600 0.88988 0.91138 0.91465 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 C -0.18 1.33 8.29 37.16 0.31 1.64 16 2 C 0.05 -0.44 1.83 -67.71 -0.12 -0.57 16 3 N -0.50 6.08 1.43 -107.99 -0.15 5.92 16 4 H 0.44 -4.20 7.11 -39.29 -0.28 -4.48 16 5 H 0.43 -5.56 6.72 -39.29 -0.26 -5.82 16 6 C 0.04 -0.64 5.23 -4.97 -0.03 -0.67 16 7 C -0.15 1.91 5.36 -104.52 -0.56 1.35 16 8 C -0.05 0.52 9.68 -39.63 -0.38 0.13 16 9 C -0.10 0.68 9.75 -39.25 -0.38 0.29 16 10 C 0.33 -1.15 9.80 -38.73 -0.38 -1.53 16 11 O -0.64 -3.17 17.25 -57.73 -1.00 -4.17 16 12 O -0.65 -3.07 17.25 -57.73 -1.00 -4.06 16 13 C -0.11 0.75 9.75 -39.25 -0.38 0.37 16 14 C -0.05 0.61 9.69 -39.63 -0.38 0.23 16 15 C -0.16 0.17 0.35 -155.48 -0.05 0.12 16 16 C 0.49 3.12 3.46 36.01 0.12 3.25 16 17 O -0.68 -6.28 15.85 -20.22 -0.32 -6.60 16 18 O -0.65 -7.49 15.48 -20.23 -0.31 -7.81 16 19 C -0.12 -0.05 4.09 -26.59 -0.11 -0.16 16 20 C 0.06 0.23 6.60 37.21 0.25 0.48 16 21 O -0.39 -1.81 10.77 -35.23 -0.38 -2.19 16 22 C 0.06 0.18 6.60 37.21 0.25 0.43 16 23 C -0.14 0.24 4.25 -26.59 -0.11 0.13 16 24 H 0.11 -0.61 6.46 -51.93 -0.34 -0.94 16 25 H 0.07 -0.80 6.43 -51.93 -0.33 -1.14 16 26 H 0.09 -0.33 6.78 -51.92 -0.35 -0.68 16 27 H 0.13 -1.56 8.07 -51.93 -0.42 -1.98 16 28 H 0.14 -2.63 8.05 -51.93 -0.42 -3.05 16 29 H 0.15 -2.44 6.26 -51.93 -0.32 -2.77 16 30 H 0.17 -2.26 8.06 -52.49 -0.42 -2.68 16 31 H 0.18 -1.00 7.77 -52.49 -0.41 -1.40 16 32 H 0.34 0.89 8.90 45.56 0.41 1.29 16 33 H 0.34 0.85 8.90 45.56 0.41 1.25 16 34 H 0.18 -1.15 7.77 -52.49 -0.41 -1.55 16 35 H 0.17 -2.57 8.06 -52.48 -0.42 -3.00 16 36 H 0.06 -0.12 8.14 -51.93 -0.42 -0.54 16 37 H 0.09 0.09 6.20 -51.93 -0.32 -0.23 16 38 H 0.07 0.50 6.88 -51.93 -0.36 0.14 16 39 H 0.09 0.22 8.14 -51.93 -0.42 -0.21 16 40 H 0.07 0.43 7.01 -51.93 -0.36 0.06 16 41 H 0.09 0.09 8.14 -51.93 -0.42 -0.33 16 42 H 0.07 -0.26 6.33 -51.93 -0.33 -0.58 16 43 H 0.07 -0.29 8.14 -51.93 -0.42 -0.71 16 LS Contribution 337.08 15.07 5.08 5.08 Total: 0.00 -30.98 337.08 -6.69 -37.67 By element: Atomic # 1 Polarization: -22.72 SS G_CDS: -6.64 Total: -29.36 kcal Atomic # 6 Polarization: 7.47 SS G_CDS: -1.97 Total: 5.50 kcal Atomic # 7 Polarization: 6.08 SS G_CDS: -0.15 Total: 5.92 kcal Atomic # 8 Polarization: -21.81 SS G_CDS: -3.00 Total: -24.82 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -30.98 -6.69 -37.67 kcal The number of atoms in the molecule is 43 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. REAL300018418462.mol2 44 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 81.839 kcal (2) G-P(sol) polarization free energy of solvation -30.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.860 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.694 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.673 kcal (6) G-S(sol) free energy of system = (1) + (5) 44.166 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.87 seconds