Wall clock time and date at job start Mon Jan 13 2020 20:15:09 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 1.21511 * 1 3 3 C 1.48092 * 120.00670 * 2 1 4 4 C 1.39523 * 120.02906 * 187.03314 * 3 2 1 5 5 C 1.37875 * 119.97914 * 179.71964 * 4 3 2 6 6 C 1.39342 * 120.02114 * 0.55689 * 5 4 3 7 Xx 1.57005 * 119.97578 * 179.74542 * 6 5 4 8 7 O 1.41996 * 119.99777 * 179.97438 * 7 6 5 9 8 O 1.42000 * 120.00080 * 359.96898 * 7 6 5 10 9 C 1.39332 * 120.04630 * 359.71337 * 6 5 4 11 10 C 1.37879 * 120.02453 * 0.02562 * 10 6 5 12 11 N 1.34786 * 119.99855 * 180.02562 * 2 1 3 13 12 C 1.47015 * 125.64877 * 174.39692 * 12 2 1 14 13 C 1.54326 * 107.27032 * 181.02187 * 13 12 2 15 14 C 1.55155 * 102.94255 * 22.19460 * 14 13 12 16 15 C 1.52995 * 111.00695 * 206.42049 * 15 14 13 17 16 C 1.50695 * 109.47521 * 178.64957 * 16 15 14 18 17 N 1.32106 * 126.53487 * 90.00127 * 17 16 15 19 18 N 1.28941 * 107.64074 * 179.97438 * 18 17 16 20 19 N 1.28788 * 108.89479 * 359.97438 * 19 18 17 21 20 N 1.28935 * 108.89319 * 0.02562 * 20 19 18 22 21 C 1.47430 * 125.64550 * 354.35645 * 12 2 1 23 22 H 1.07998 * 120.00904 * 359.97428 * 4 3 2 24 23 H 1.07999 * 119.99169 * 180.27213 * 5 4 3 25 24 H 0.96693 * 113.99975 * 179.97438 * 8 7 6 26 25 H 0.96698 * 114.00052 * 180.02562 * 9 7 6 27 26 H 1.08003 * 119.99242 * 179.97438 * 10 6 5 28 27 H 1.07998 * 120.01699 * 180.02562 * 11 10 6 29 28 H 1.08999 * 109.88621 * 300.44448 * 13 12 2 30 29 H 1.08998 * 109.88110 * 61.45312 * 13 12 2 31 30 H 1.08994 * 110.72178 * 263.82875 * 14 13 12 32 31 H 1.09003 * 110.71708 * 140.55869 * 14 13 12 33 32 H 1.09002 * 111.03766 * 82.58582 * 15 14 13 34 33 H 1.09007 * 109.46657 * 58.65222 * 16 15 14 35 34 H 1.08996 * 109.47419 * 298.65248 * 16 15 14 36 35 H 1.08996 * 110.36536 * 37.07088 * 22 12 2 37 36 H 1.08999 * 110.45624 * 274.79655 * 22 12 2 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 1.2151 0.0000 0.0000 3 6 1.9557 1.2824 0.0000 4 6 3.3431 1.2875 -0.1479 5 6 4.0309 2.4824 -0.1536 6 6 3.3423 3.6840 0.0000 7 8 3.4260 6.2685 0.1553 8 8 5.5387 5.0486 -0.1569 9 6 1.9575 3.6797 0.1534 10 6 1.2671 2.4862 0.1540 11 7 1.8890 -1.1673 -0.0005 12 6 3.3471 -1.3148 -0.1172 13 6 3.6577 -2.8264 -0.0966 14 6 2.3139 -3.4634 -0.5387 15 6 2.1720 -4.8832 0.0135 16 6 0.8434 -5.4558 -0.4081 17 7 0.5967 -6.1421 -1.5096 18 7 -0.6545 -6.4538 -1.5039 19 7 -1.1963 -5.9844 -0.4340 20 7 -0.2965 -5.3680 0.2538 21 6 1.2860 -2.5075 0.1167 22 1 3.8775 0.3560 -0.2621 23 1 5.1044 2.4868 -0.2724 24 1 3.9937 7.0511 0.1425 25 1 5.9328 5.9316 -0.1441 26 1 1.4246 4.6116 0.2728 27 1 0.1936 2.4831 0.2725 28 1 3.6900 -0.8787 -1.0555 29 1 3.8379 -0.8217 0.7218 30 1 3.9263 -3.1512 0.9086 31 1 4.4502 -3.0669 -0.8053 32 1 2.2163 -3.4572 -1.6243 33 1 2.2275 -4.8570 1.1018 34 1 2.9765 -5.5067 -0.3764 35 1 0.3377 -2.5450 -0.4193 36 1 1.1393 -2.7689 1.1647 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019914307.mol2 37 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 20:15:09 Heat of formation + Delta-G solvation = 182.954699 kcal Electronic energy + Delta-G solvation = -23891.766139 eV Core-core repulsion = 20035.338206 eV Total energy + Delta-G solvation = -3856.427934 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 2.48 seconds Orbital eigenvalues (eV) -41.24181 -41.01805 -39.26213 -37.79109 -33.97073 -32.28594 -32.19895 -31.67119 -31.65401 -30.60055 -30.53708 -28.76706 -26.31211 -24.72901 -23.46275 -22.57932 -20.84026 -20.67977 -20.31165 -19.29810 -17.95793 -16.78384 -16.29776 -15.92732 -15.46790 -15.23798 -14.89266 -14.67559 -14.31628 -14.23777 -14.06884 -13.91702 -13.80891 -13.61490 -13.13463 -12.72629 -12.57325 -12.13891 -11.92898 -11.74090 -10.99816 -10.75109 -10.67969 -10.43657 -10.35798 -10.32457 -10.20474 -10.11244 -9.93587 -9.16667 -8.90134 -8.88122 -8.35322 -8.34213 -7.65527 -5.53028 -2.31872 -0.30464 0.14672 2.06529 2.53787 2.94464 3.51668 3.70285 3.78587 4.03559 4.04363 4.23321 4.31519 4.55030 4.57280 4.63681 4.70700 4.88995 4.99402 5.02542 5.14028 5.16840 5.31503 5.40881 5.48370 5.65396 5.76398 5.76655 5.81228 5.98542 6.13255 6.20226 6.31102 6.50402 7.18570 7.24838 7.42965 7.49284 7.76033 8.00435 8.09790 8.60386 11.36473 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.034127 B = 0.003307 C = 0.003073 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 820.264045 B = 8464.650246 C = 9108.306499 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.570 3.430 3 C -0.114 4.114 4 C -0.085 4.085 5 C -0.113 4.113 6 C 0.338 3.662 7 O -0.672 6.672 8 O -0.674 6.674 9 C -0.115 4.115 10 C -0.018 4.018 11 N -0.607 5.607 12 C 0.079 3.921 13 C -0.129 4.129 14 C -0.088 4.088 15 C 0.011 3.989 16 C 0.049 3.951 17 N -0.390 5.390 18 N -0.199 5.199 19 N -0.197 5.197 20 N -0.386 5.386 21 C 0.119 3.881 22 H 0.202 0.798 23 H 0.179 0.821 24 H 0.333 0.667 25 H 0.333 0.667 26 H 0.179 0.821 27 H 0.180 0.820 28 H 0.082 0.918 29 H 0.082 0.918 30 H 0.084 0.916 31 H 0.088 0.912 32 H 0.086 0.914 33 H 0.071 0.929 34 H 0.075 0.925 35 H 0.085 0.915 36 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.239 16.003 3.246 21.022 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 -0.394 6.394 2 C 0.357 3.643 3 C -0.117 4.117 4 C -0.102 4.102 5 C -0.130 4.130 6 C 0.328 3.672 7 O -0.501 6.501 8 O -0.503 6.503 9 C -0.133 4.133 10 C -0.037 4.037 11 N -0.340 5.340 12 C -0.043 4.043 13 C -0.167 4.167 14 C -0.109 4.109 15 C -0.031 4.031 16 C -0.233 4.233 17 N -0.255 5.255 18 N -0.190 5.190 19 N -0.189 5.189 20 N -0.251 5.251 21 C -0.002 4.002 22 H 0.218 0.782 23 H 0.196 0.804 24 H 0.168 0.832 25 H 0.168 0.832 26 H 0.196 0.804 27 H 0.197 0.803 28 H 0.099 0.901 29 H 0.100 0.900 30 H 0.103 0.897 31 H 0.107 0.893 32 H 0.105 0.895 33 H 0.089 0.911 34 H 0.093 0.907 35 H 0.103 0.897 36 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 10.790 14.331 2.941 18.179 hybrid contribution 1.960 2.449 0.198 3.143 sum 12.750 16.781 3.139 21.307 Atomic orbital electron populations 1.90869 1.12687 1.86415 1.49383 1.17490 0.86699 0.81983 0.78082 1.20532 0.93958 0.95134 1.02088 1.23171 0.93513 0.96891 0.96628 1.21732 1.05076 0.85225 1.00997 1.28968 0.80719 0.54442 1.03106 1.93496 1.30579 1.27163 1.98893 1.93493 1.33161 1.24690 1.98923 1.21649 0.89512 1.00953 1.01161 1.21419 1.01529 0.86276 0.94459 1.48460 1.07835 1.06616 1.71127 1.22633 0.81418 0.99079 1.01152 1.22800 0.98526 0.92009 1.03379 1.22342 0.92727 0.94702 1.01104 1.19283 0.91846 0.92321 0.99615 1.25168 0.96532 1.06939 0.94695 1.74605 1.10731 1.18000 1.22150 1.77949 1.00594 1.22674 1.17829 1.77951 1.25270 1.13344 1.02334 1.74616 0.98717 1.22334 1.29443 1.22426 0.97779 0.77917 1.02057 0.78236 0.80431 0.83175 0.83190 0.80352 0.80320 0.90072 0.90006 0.89701 0.89314 0.89522 0.91069 0.90666 0.89692 0.90078 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -0.52 -8.68 16.59 5.36 0.09 -8.60 16 2 C 0.57 7.10 7.82 -12.21 -0.10 7.01 16 3 C -0.11 -0.95 5.88 -104.89 -0.62 -1.56 16 4 C -0.09 -0.49 8.60 -39.24 -0.34 -0.83 16 5 C -0.11 -0.75 9.74 -39.30 -0.38 -1.13 16 6 C 0.34 3.14 9.79 -38.76 -0.38 2.76 16 7 O -0.67 -10.33 17.23 -57.73 -0.99 -11.32 16 8 O -0.67 -10.17 17.23 -57.73 -0.99 -11.17 16 9 C -0.12 -0.85 9.73 -39.31 -0.38 -1.24 16 10 C -0.02 -0.13 9.58 -39.23 -0.38 -0.51 16 11 N -0.61 -7.17 3.33 -176.14 -0.59 -7.75 16 12 C 0.08 0.56 4.87 -3.07 -0.01 0.55 16 13 C -0.13 -1.08 6.42 -24.90 -0.16 -1.24 16 14 C -0.09 -1.25 3.06 -88.48 -0.27 -1.52 16 15 C 0.01 0.19 5.36 -27.89 -0.15 0.04 16 16 C 0.05 1.25 7.18 -156.72 -1.13 0.12 16 17 N -0.39 -11.25 12.43 32.44 0.40 -10.84 16 18 N -0.20 -6.18 13.47 60.35 0.81 -5.37 16 19 N -0.20 -6.13 13.47 60.35 0.81 -5.32 16 20 N -0.39 -11.02 12.43 32.44 0.40 -10.61 16 21 C 0.12 1.86 5.97 -2.53 -0.02 1.85 16 22 H 0.20 0.73 2.72 -58.44 -0.16 0.57 16 23 H 0.18 1.02 7.75 -52.49 -0.41 0.62 16 24 H 0.33 4.17 8.90 45.56 0.41 4.58 16 25 H 0.33 4.12 8.90 45.56 0.41 4.53 16 26 H 0.18 1.23 7.75 -52.48 -0.41 0.82 16 27 H 0.18 1.18 7.66 -52.49 -0.40 0.77 16 28 H 0.08 0.40 6.74 -51.93 -0.35 0.05 16 29 H 0.08 0.36 6.73 -51.93 -0.35 0.01 16 30 H 0.08 0.63 8.04 -51.93 -0.42 0.21 16 31 H 0.09 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.09 1.37 8.14 -51.93 -0.42 0.95 16 33 H 0.07 1.15 8.10 -51.93 -0.42 0.73 16 34 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 35 H 0.08 1.72 7.99 -51.93 -0.41 1.30 16 36 H 0.08 1.31 8.00 -51.93 -0.42 0.90 16 LS Contribution 313.88 15.07 4.73 4.73 Total: -1.00 -41.15 313.88 -3.83 -44.98 By element: Atomic # 1 Polarization: 21.18 SS G_CDS: -4.20 Total: 16.98 kcal Atomic # 6 Polarization: 8.60 SS G_CDS: -4.31 Total: 4.30 kcal Atomic # 7 Polarization: -41.74 SS G_CDS: 1.85 Total: -39.90 kcal Atomic # 8 Polarization: -29.19 SS G_CDS: -1.90 Total: -31.09 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -41.15 -3.83 -44.98 kcal The number of atoms in the molecule is 36 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. REAL300019914307.mol2 37 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 227.934 kcal (2) G-P(sol) polarization free energy of solvation -41.150 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.784 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.830 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.979 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.955 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.48 seconds