Wall clock time and date at job start Mon Jan 13 2020 20:24:08 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 1.21286 * 1 3 3 C 1.50702 * 120.00268 * 2 1 4 4 C 1.53000 * 109.47071 * 0.02562 * 3 2 1 5 5 C 1.50702 * 109.47071 * 179.97438 * 4 3 2 6 6 C 1.38056 * 120.14322 * 265.00241 * 5 4 3 7 7 C 1.38402 * 120.05884 * 179.97438 * 6 5 4 8 8 C 1.38363 * 120.37607 * 359.97438 * 7 6 5 9 9 C 1.37977 * 120.07819 * 359.97438 * 8 7 6 10 10 C 1.39092 * 120.14254 * 84.72182 * 5 4 3 11 Xx 1.57032 * 132.97381 * 0.59017 * 10 5 4 12 11 O 1.41996 * 126.47752 * 359.41095 * 11 10 5 13 12 O 1.42100 * 107.04137 * 179.59426 * 11 10 5 14 13 C 1.42665 * 108.78673 * 359.81437 * 13 11 10 15 14 N 1.34784 * 119.99706 * 180.02562 * 2 1 3 16 15 C 1.39751 * 119.99879 * 4.62732 * 15 2 1 17 16 C 1.38667 * 120.12505 * 325.01726 * 16 15 2 18 17 C 1.38296 * 120.03242 * 180.02562 * 17 16 15 19 18 Cl 1.73606 * 119.86098 * 179.97438 * 18 17 16 20 19 C 1.38471 * 120.28344 * 0.02562 * 18 17 16 21 20 C 1.38044 * 120.24937 * 359.97438 * 20 18 17 22 21 C 1.39198 * 119.96556 * 0.02562 * 21 20 18 23 22 C 1.48399 * 120.14441 * 180.27438 * 22 21 20 24 23 N 1.32881 * 126.66601 * 179.41305 * 23 22 21 25 24 N 1.28929 * 107.54729 * 179.83499 * 24 23 22 26 25 N 1.28737 * 109.11499 * 0.43222 * 25 24 23 27 26 N 1.28925 * 109.11473 * 359.72710 * 26 25 24 28 27 H 1.09000 * 109.46972 * 120.00363 * 3 2 1 29 28 H 1.08998 * 109.47033 * 240.00227 * 3 2 1 30 29 H 1.08998 * 109.46755 * 299.99945 * 4 3 2 31 30 H 1.08995 * 109.46768 * 59.99941 * 4 3 2 32 31 H 1.07999 * 119.97369 * 359.97438 * 6 5 4 33 32 H 1.07999 * 119.81118 * 180.02562 * 7 6 5 34 33 H 1.08002 * 119.96165 * 180.02562 * 8 7 6 35 34 H 0.96695 * 114.00145 * 180.19376 * 12 11 10 36 35 H 1.09002 * 109.50555 * 240.01461 * 14 13 11 37 36 H 1.09004 * 109.46550 * 119.96579 * 14 13 11 38 37 H 0.97002 * 119.99392 * 184.62604 * 15 2 1 39 38 H 1.08007 * 119.98748 * 0.02562 * 17 16 15 40 39 H 1.08002 * 119.87860 * 180.02562 * 20 18 17 41 40 H 1.08008 * 120.02003 * 180.02562 * 21 20 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7731 0.0013 6 6 1.9825 4.4249 1.1909 7 6 2.6751 5.6231 1.1895 8 6 3.1151 6.1755 -0.0003 9 6 2.8654 5.5326 -1.1953 10 6 2.1708 4.3233 -1.1962 11 8 1.4190 2.6871 -3.1688 12 8 2.7022 4.8526 -3.4832 13 6 3.2046 5.8727 -2.6217 14 7 1.8867 -1.1673 -0.0005 15 6 1.1913 -2.3755 -0.0987 16 6 -0.0527 -2.5130 0.4984 17 6 -0.7389 -3.7097 0.4005 18 17 -2.2958 -3.8772 1.1503 19 6 -0.1892 -4.7753 -0.2922 20 6 1.0484 -4.6512 -0.8911 21 6 1.7482 -3.4515 -0.7990 22 6 3.0762 -3.3118 -1.4464 23 7 3.8472 -2.2295 -1.4502 24 7 4.9147 -2.5151 -2.1144 25 7 4.8380 -3.7299 -2.5337 26 7 3.7227 -4.2428 -2.1398 27 1 2.5931 1.3627 0.8900 28 1 2.5930 1.3628 -0.8900 29 1 0.3453 2.4105 -0.8891 30 1 0.3460 2.4101 0.8908 31 1 1.6424 3.9994 2.1235 32 1 2.8741 6.1294 2.1225 33 1 3.6554 7.1107 0.0064 34 1 1.4544 2.5813 -4.1293 35 1 2.7518 6.8282 -2.8863 36 1 4.2870 5.9402 -2.7314 37 1 2.8544 -1.1686 0.0672 38 1 -0.4859 -1.6852 1.0402 39 1 -0.7310 -5.7067 -0.3649 40 1 1.4735 -5.4846 -1.4308 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019924030.mol2 41 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 20:24:08 Heat of formation + Delta-G solvation = 176.291608 kcal Electronic energy + Delta-G solvation = -31938.634149 eV Core-core repulsion = 27209.212927 eV Total energy + Delta-G solvation = -4729.421221 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 371.092 amu Computer time = 3.23 seconds Orbital eigenvalues (eV) -41.32600 -40.49229 -40.03511 -38.28538 -36.27038 -35.57503 -34.40017 -34.10887 -32.20217 -31.61004 -31.11476 -30.86636 -30.60863 -29.27774 -28.17908 -25.89302 -25.23492 -23.09687 -22.66094 -22.05147 -21.05499 -20.52363 -19.98901 -19.92755 -17.40943 -17.14871 -16.56650 -16.47339 -15.96274 -15.45857 -15.16762 -15.07010 -14.73398 -14.66870 -14.57319 -14.34836 -14.03244 -13.90983 -13.61274 -13.46477 -13.26857 -13.17304 -12.99731 -12.73204 -12.53543 -12.20944 -11.74001 -11.69245 -11.58548 -11.29983 -11.19177 -10.74586 -10.65581 -10.42540 -9.98500 -9.92283 -9.82105 -9.53216 -9.22579 -9.18151 -8.98402 -8.88269 -8.67472 -8.64129 -8.06120 -7.21280 -5.63889 -2.04609 0.26885 0.33310 1.34759 1.62230 2.37494 2.69684 2.81202 3.36661 3.72186 3.78596 3.81708 4.08264 4.26180 4.28542 4.34394 4.59945 4.63846 4.81015 4.94670 4.98824 5.05877 5.13675 5.25507 5.31483 5.33369 5.34696 5.36841 5.45465 5.53007 5.56143 5.68487 5.76593 5.77591 5.89734 5.97806 6.19898 6.38890 6.39507 6.46703 6.60697 6.75797 7.20649 7.25343 7.28749 7.61893 7.70413 7.89797 8.27421 8.43124 11.05103 Molecular weight = 371.09amu Principal moments of inertia in cm(-1) A = 0.009060 B = 0.002855 C = 0.002373 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3089.711944 B = 9804.505676 C =11794.787940 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.519 3.481 3 C -0.134 4.134 4 C -0.067 4.067 5 C -0.077 4.077 6 C -0.086 4.086 7 C -0.098 4.098 8 C -0.106 4.106 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.524 6.524 12 O -0.467 6.467 13 C 0.092 3.908 14 N -0.648 5.648 15 C 0.168 3.832 16 C -0.115 4.115 17 C -0.030 4.030 18 Cl -0.083 7.083 19 C -0.125 4.125 20 C -0.075 4.075 21 C 0.023 3.977 22 C 0.084 3.916 23 N -0.381 5.381 24 N -0.182 5.182 25 N -0.184 5.184 26 N -0.363 5.363 27 H 0.098 0.902 28 H 0.108 0.892 29 H 0.101 0.899 30 H 0.095 0.905 31 H 0.163 0.837 32 H 0.151 0.849 33 H 0.159 0.841 34 H 0.357 0.643 35 H 0.066 0.934 36 H 0.068 0.932 37 H 0.428 0.572 38 H 0.149 0.851 39 H 0.132 0.868 40 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.411 16.681 12.644 21.892 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 -0.413 6.413 2 C 0.307 3.693 3 C -0.174 4.174 4 C -0.105 4.105 5 C -0.077 4.077 6 C -0.104 4.104 7 C -0.116 4.116 8 C -0.123 4.123 9 C -0.078 4.078 10 C 0.242 3.758 11 O -0.357 6.357 12 O -0.407 6.407 13 C 0.011 3.989 14 N -0.296 5.296 15 C 0.070 3.930 16 C -0.136 4.136 17 C -0.058 4.058 18 Cl -0.054 7.054 19 C -0.145 4.145 20 C -0.096 4.096 21 C 0.017 3.983 22 C -0.194 4.194 23 N -0.247 5.247 24 N -0.173 5.173 25 N -0.175 5.175 26 N -0.228 5.228 27 H 0.116 0.884 28 H 0.126 0.874 29 H 0.119 0.881 30 H 0.113 0.887 31 H 0.180 0.820 32 H 0.169 0.831 33 H 0.176 0.824 34 H 0.194 0.806 35 H 0.083 0.917 36 H 0.085 0.915 37 H 0.271 0.729 38 H 0.166 0.834 39 H 0.150 0.850 40 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -6.357 16.793 12.666 21.974 hybrid contribution -0.348 -0.390 -0.791 0.948 sum -6.705 16.404 11.874 21.332 Atomic orbital electron populations 1.90667 1.13824 1.87588 1.49195 1.20564 0.88038 0.85395 0.75348 1.21611 0.99014 0.90982 1.05783 1.20457 0.96714 0.86947 1.06362 1.20640 0.99714 0.99952 0.87414 1.21219 0.99364 0.95033 0.94742 1.21472 0.96028 0.95157 0.98952 1.21057 1.01011 1.01060 0.89220 1.23360 0.96188 0.89869 0.98433 1.30689 1.00756 0.85225 0.59082 1.93478 1.79133 1.36926 1.26177 1.94983 1.78174 1.38091 1.29429 1.20552 0.98822 0.94829 0.84745 1.43668 1.12526 1.03164 1.70238 1.17424 0.92662 0.85981 0.96947 1.20907 0.94426 0.97006 1.01284 1.20605 0.88070 0.95688 1.01418 1.98326 1.27866 1.97911 1.81289 1.20862 0.96091 0.98117 0.99417 1.20963 0.93108 0.97049 0.98527 1.17593 0.91623 0.93486 0.95585 1.23565 0.97695 0.91122 1.06986 1.74421 1.02113 1.26507 1.21668 1.77936 1.16269 1.10319 1.12735 1.77981 1.13199 1.04249 1.22109 1.74888 1.03302 1.29473 1.15184 0.88361 0.87388 0.88077 0.88700 0.81991 0.83130 0.82363 0.80571 0.91661 0.91465 0.72911 0.83376 0.85023 0.83966 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.54 -10.17 13.41 5.55 0.07 -10.09 16 2 C 0.52 8.92 7.67 -10.98 -0.08 8.84 16 3 C -0.13 -1.78 5.68 -27.88 -0.16 -1.94 16 4 C -0.07 -0.78 4.62 -27.88 -0.13 -0.90 16 5 C -0.08 -0.73 5.16 -104.37 -0.54 -1.26 16 6 C -0.09 -0.48 9.68 -39.59 -0.38 -0.86 16 7 C -0.10 -0.40 10.04 -39.48 -0.40 -0.80 16 8 C -0.11 -0.56 10.04 -39.63 -0.40 -0.96 16 9 C -0.08 -0.74 6.31 -104.36 -0.66 -1.39 16 10 C 0.26 3.12 9.97 -38.81 -0.39 2.74 16 11 O -0.52 -9.82 17.75 -56.57 -1.00 -10.82 16 12 O -0.47 -8.28 15.05 -56.57 -0.85 -9.13 16 13 C 0.09 1.08 7.74 35.91 0.28 1.36 16 14 N -0.65 -12.37 4.74 -9.70 -0.05 -12.42 16 15 C 0.17 3.41 6.31 -83.45 -0.53 2.88 16 16 C -0.12 -2.11 8.47 -39.40 -0.33 -2.45 16 17 C -0.03 -0.50 6.32 -39.47 -0.25 -0.75 16 18 Cl -0.08 -1.20 28.95 -51.86 -1.50 -2.70 16 19 C -0.13 -2.07 9.81 -39.57 -0.39 -2.45 16 20 C -0.08 -1.46 9.69 -39.30 -0.38 -1.84 16 21 C 0.02 0.51 5.89 -104.72 -0.62 -0.10 16 22 C 0.08 2.24 7.87 -156.42 -1.23 1.01 16 23 N -0.38 -10.44 9.75 32.13 0.31 -10.12 16 24 N -0.18 -5.38 13.45 60.35 0.81 -4.57 16 25 N -0.18 -5.56 13.45 60.35 0.81 -4.74 16 26 N -0.36 -10.45 12.15 32.13 0.39 -10.06 16 27 H 0.10 0.98 8.14 -51.93 -0.42 0.55 16 28 H 0.11 1.66 8.14 -51.93 -0.42 1.24 16 29 H 0.10 1.48 7.30 -51.93 -0.38 1.10 16 30 H 0.09 0.90 8.01 -51.93 -0.42 0.49 16 31 H 0.16 0.47 8.06 -52.49 -0.42 0.04 16 32 H 0.15 0.13 8.06 -52.49 -0.42 -0.29 16 33 H 0.16 0.36 8.06 -52.49 -0.42 -0.06 16 34 H 0.36 5.84 9.30 45.56 0.42 6.26 16 35 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 36 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 37 H 0.43 8.38 6.51 -40.82 -0.27 8.12 16 38 H 0.15 2.67 6.21 -52.48 -0.33 2.34 16 39 H 0.13 1.78 8.06 -52.49 -0.42 1.36 16 40 H 0.14 2.70 7.88 -52.48 -0.41 2.29 16 LS Contribution 369.98 15.07 5.58 5.58 Total: -1.00 -37.26 369.98 -6.77 -44.03 By element: Atomic # 1 Polarization: 28.69 SS G_CDS: -4.76 Total: 23.93 kcal Atomic # 6 Polarization: 7.71 SS G_CDS: -6.58 Total: 1.13 kcal Atomic # 7 Polarization: -44.20 SS G_CDS: 2.28 Total: -41.92 kcal Atomic # 8 Polarization: -28.26 SS G_CDS: -1.78 Total: -30.05 kcal Atomic # 17 Polarization: -1.20 SS G_CDS: -1.50 Total: -2.70 kcal Total LS contribution 5.58 Total: 5.58 kcal Total: -37.26 -6.77 -44.03 kcal The number of atoms in the molecule is 40 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. REAL300019924030.mol2 41 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 220.319 kcal (2) G-P(sol) polarization free energy of solvation -37.262 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 183.057 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.766 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.027 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.292 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.23 seconds