Wall clock time and date at job start Mon Jan 13 2020 18:02:07 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 1.21282 * 1 3 3 C 1.50701 * 119.99462 * 2 1 4 4 C 1.53000 * 109.47422 * 0.02562 * 3 2 1 5 5 C 1.50701 * 109.47422 * 179.97438 * 4 3 2 6 6 C 1.38058 * 120.14382 * 264.98352 * 5 4 3 7 7 C 1.38396 * 120.05545 * 180.02562 * 6 5 4 8 8 C 1.38369 * 120.38123 * 0.02562 * 7 6 5 9 9 C 1.38042 * 120.04711 * 359.93016 * 8 7 6 10 10 C 1.39091 * 120.14181 * 84.99848 * 5 4 3 11 Xx 1.57031 * 132.97409 * 359.96533 * 10 5 4 12 11 O 1.42001 * 126.47573 * 359.97438 * 11 10 5 13 12 O 1.42102 * 107.03987 * 180.02562 * 11 10 5 14 13 C 1.42659 * 108.78940 * 359.97438 * 13 11 10 15 14 N 1.34768 * 120.00461 * 180.02562 * 2 1 3 16 15 C 1.47427 * 125.65242 * 180.02562 * 15 2 1 17 16 C 1.54902 * 104.83154 * 155.83499 * 16 15 2 18 17 C 1.55156 * 101.58556 * 37.01547 * 17 16 15 19 18 C 1.47029 * 125.64780 * 359.71697 * 15 2 1 20 19 C 1.50698 * 109.88305 * 61.67513 * 19 15 2 21 20 N 1.32104 * 126.53492 * 44.68678 * 20 19 15 22 21 N 1.28944 * 107.64040 * 179.87047 * 21 20 19 23 22 N 1.28778 * 108.89445 * 0.40250 * 22 21 20 24 23 N 1.28943 * 108.89158 * 359.74603 * 23 22 21 25 24 H 1.08998 * 109.47041 * 240.00378 * 3 2 1 26 25 H 1.09001 * 109.47411 * 120.00436 * 3 2 1 27 26 H 1.08998 * 109.46749 * 60.00144 * 4 3 2 28 27 H 1.09001 * 109.47138 * 300.00548 * 4 3 2 29 28 H 1.08002 * 119.97463 * 0.03878 * 6 5 4 30 29 H 1.08004 * 119.81170 * 179.97438 * 7 6 5 31 30 H 1.08005 * 119.96472 * 179.97438 * 8 7 6 32 31 H 0.96704 * 113.99732 * 180.02562 * 12 11 10 33 32 H 1.09002 * 109.50329 * 119.98732 * 14 13 11 34 33 H 1.09000 * 109.50480 * 240.06194 * 14 13 11 35 34 H 1.08995 * 110.36449 * 274.68000 * 16 15 2 36 35 H 1.09003 * 110.35985 * 37.00211 * 16 15 2 37 36 H 1.09007 * 111.00235 * 155.08741 * 17 16 15 38 37 H 1.09004 * 111.00851 * 278.93649 * 17 16 15 39 38 H 1.08994 * 110.72408 * 82.85317 * 18 17 16 40 39 H 1.09002 * 110.72394 * 205.95800 * 18 17 16 41 40 H 1.09001 * 109.87542 * 300.51062 * 19 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 6 1.7253 3.7732 0.0013 6 6 1.9815 4.4253 1.1909 7 6 2.6731 5.6240 1.1893 8 6 3.1115 6.1774 -0.0007 9 6 2.8616 5.5336 -1.1959 10 6 2.1652 4.3263 -1.1967 11 8 1.4195 2.6865 -3.1686 12 8 2.7007 4.8532 -3.4833 13 6 3.2020 5.8740 -2.6220 14 7 1.8868 -1.1671 -0.0005 15 6 3.3539 -1.3122 -0.0001 16 6 3.6138 -2.7112 0.6121 17 6 2.4341 -3.5315 0.0267 18 6 1.2806 -2.5066 0.0048 19 6 0.4514 -2.6988 -1.2388 20 7 0.7964 -2.3745 -2.4720 21 7 -0.1797 -2.6997 -3.2492 22 7 -1.1261 -3.2088 -2.5395 23 7 -0.7614 -3.2185 -1.3028 24 1 2.5928 1.3630 -0.8900 25 1 2.5929 1.3630 0.8899 26 1 0.3457 2.4101 0.8909 27 1 0.3448 2.4104 -0.8891 28 1 1.6422 3.9994 2.1236 29 1 2.8710 6.1310 2.1222 30 1 3.6503 7.1135 0.0059 31 1 1.4557 2.5803 -4.1291 32 1 4.2843 5.9432 -2.7311 33 1 2.7479 6.8289 -2.8866 34 1 3.7399 -1.2658 -1.0183 35 1 3.8113 -0.5377 0.6157 36 1 4.5713 -3.1116 0.2790 37 1 3.5638 -2.6769 1.7005 38 1 2.6669 -3.8771 -0.9804 39 1 2.1903 -4.3731 0.6751 40 1 0.6575 -2.6279 0.8908 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 REAL300019674443.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 18:02:07 Heat of formation + Delta-G solvation = 160.545344 kcal Electronic energy + Delta-G solvation = -28197.932969 eV Core-core repulsion = 24056.769534 eV Total energy + Delta-G solvation = -4141.163436 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 2.83 seconds Orbital eigenvalues (eV) -40.90409 -40.34833 -39.41980 -37.09216 -35.44123 -34.02716 -32.17361 -31.57724 -30.97648 -30.63728 -30.31848 -29.79017 -27.30653 -25.83703 -25.21714 -23.05925 -22.05165 -21.16480 -21.03374 -20.37672 -19.82573 -18.20379 -17.01667 -16.46959 -16.41009 -16.04059 -15.25941 -15.01950 -14.89305 -14.73246 -14.48393 -13.99199 -13.85845 -13.62744 -13.46256 -13.27108 -13.12281 -12.91737 -12.88662 -12.42386 -12.12373 -11.95641 -11.78924 -11.57402 -11.11485 -11.01482 -10.99269 -10.63798 -10.51079 -9.91441 -9.88666 -9.76133 -9.31386 -9.11038 -8.82005 -8.79540 -8.13716 -8.12260 -8.08823 -7.41989 -5.55122 -1.98524 0.31248 0.37464 2.74129 3.12165 3.39449 3.77698 3.86938 4.11120 4.30426 4.37609 4.49794 4.67464 4.77888 4.83194 4.91370 5.00010 5.02693 5.08080 5.16591 5.28114 5.37606 5.38079 5.38589 5.47643 5.55297 5.58329 5.61470 5.70202 5.78755 5.81137 5.95894 6.01192 6.05703 6.12882 6.20610 6.26411 6.48316 6.58530 6.82786 7.30980 7.64689 8.08557 8.23555 8.28842 8.71941 8.83599 11.58639 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.015837 B = 0.003977 C = 0.003607 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1767.588758 B = 7039.116507 C = 7761.439270 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.531 3.469 3 C -0.126 4.126 4 C -0.070 4.070 5 C -0.075 4.075 6 C -0.087 4.087 7 C -0.099 4.099 8 C -0.108 4.108 9 C -0.079 4.079 10 C 0.255 3.745 11 O -0.503 6.503 12 O -0.480 6.480 13 C 0.095 3.905 14 N -0.602 5.602 15 C 0.102 3.898 16 C -0.130 4.130 17 C -0.118 4.118 18 C 0.253 3.747 19 C 0.054 3.946 20 N -0.377 5.377 21 N -0.201 5.201 22 N -0.200 5.200 23 N -0.382 5.382 24 H 0.097 0.903 25 H 0.090 0.910 26 H 0.094 0.906 27 H 0.101 0.899 28 H 0.162 0.838 29 H 0.150 0.850 30 H 0.158 0.842 31 H 0.361 0.639 32 H 0.064 0.936 33 H 0.064 0.936 34 H 0.071 0.929 35 H 0.070 0.930 36 H 0.081 0.919 37 H 0.073 0.927 38 H 0.080 0.920 39 H 0.079 0.921 40 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.040 18.295 14.871 27.965 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 -0.402 6.402 2 C 0.319 3.681 3 C -0.167 4.167 4 C -0.107 4.107 5 C -0.075 4.075 6 C -0.105 4.105 7 C -0.117 4.117 8 C -0.126 4.126 9 C -0.080 4.080 10 C 0.240 3.760 11 O -0.337 6.337 12 O -0.420 6.420 13 C 0.013 3.987 14 N -0.337 5.337 15 C -0.021 4.021 16 C -0.168 4.168 17 C -0.157 4.157 18 C 0.147 3.853 19 C -0.229 4.229 20 N -0.242 5.242 21 N -0.192 5.192 22 N -0.192 5.192 23 N -0.247 5.247 24 H 0.116 0.884 25 H 0.109 0.891 26 H 0.112 0.888 27 H 0.119 0.881 28 H 0.179 0.821 29 H 0.168 0.832 30 H 0.175 0.825 31 H 0.198 0.802 32 H 0.082 0.918 33 H 0.081 0.919 34 H 0.089 0.911 35 H 0.089 0.911 36 H 0.100 0.900 37 H 0.092 0.908 38 H 0.099 0.901 39 H 0.098 0.902 40 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 13.618 18.178 14.429 26.909 hybrid contribution 0.454 -0.122 -0.500 0.686 sum 14.072 18.057 13.929 26.797 Atomic orbital electron populations 1.90756 1.13712 1.86776 1.48935 1.19911 0.87683 0.83996 0.76496 1.21578 0.98825 0.91865 1.04383 1.20475 0.96854 0.86913 1.06493 1.20686 0.99419 0.99961 0.87465 1.21211 0.99430 0.95061 0.94793 1.21461 0.96160 0.95138 0.98927 1.21063 1.01263 1.01004 0.89284 1.23430 0.96145 0.89847 0.98555 1.30671 1.00665 0.85376 0.59315 1.93479 1.78926 1.34706 1.26562 1.94985 1.78384 1.38324 1.30284 1.20496 0.98516 0.94936 0.84724 1.48357 1.06711 1.05456 1.73170 1.22276 0.81254 0.97511 1.01094 1.22758 0.98988 0.94806 1.00286 1.22639 0.93552 0.97095 1.02428 1.19170 0.92012 0.80861 0.93294 1.25109 0.94675 1.08465 0.94608 1.74530 1.25680 1.23518 1.00506 1.77904 0.97519 1.16933 1.26887 1.77898 1.24083 1.20601 0.96576 1.74566 1.11932 1.22932 1.15286 0.88445 0.89131 0.88783 0.88102 0.82089 0.83221 0.82459 0.80155 0.91826 0.91882 0.91066 0.91145 0.90025 0.90792 0.90125 0.90247 0.90279 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 31. 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 -0.53 -13.52 15.81 5.56 0.09 -13.44 16 2 C 0.53 10.92 7.64 -10.99 -0.08 10.84 16 3 C -0.13 -1.85 4.69 -27.88 -0.13 -1.98 16 4 C -0.07 -0.97 4.62 -27.88 -0.13 -1.10 16 5 C -0.07 -0.80 5.16 -104.37 -0.54 -1.33 16 6 C -0.09 -0.55 9.68 -39.59 -0.38 -0.93 16 7 C -0.10 -0.44 10.04 -39.47 -0.40 -0.84 16 8 C -0.11 -0.61 10.04 -39.60 -0.40 -1.01 16 9 C -0.08 -0.78 6.31 -104.36 -0.66 -1.44 16 10 C 0.26 3.30 9.97 -38.85 -0.39 2.91 16 11 O -0.50 -10.34 17.75 -56.57 -1.00 -11.34 16 12 O -0.48 -8.79 15.05 -56.57 -0.85 -9.64 16 13 C 0.09 1.15 7.74 35.92 0.28 1.43 16 14 N -0.60 -11.82 3.06 -164.33 -0.50 -12.32 16 15 C 0.10 1.46 6.69 -2.53 -0.02 1.44 16 16 C -0.13 -1.63 7.08 -24.59 -0.17 -1.80 16 17 C -0.12 -2.05 6.46 -24.90 -0.16 -2.21 16 18 C 0.25 5.66 3.41 -68.11 -0.23 5.43 16 19 C 0.05 1.60 6.29 -156.73 -0.99 0.61 16 20 N -0.38 -12.01 12.43 32.43 0.40 -11.61 16 21 N -0.20 -6.85 13.47 60.35 0.81 -6.04 16 22 N -0.20 -6.86 13.47 60.35 0.81 -6.05 16 23 N -0.38 -12.48 12.43 32.43 0.40 -12.08 16 24 H 0.10 1.53 8.14 -51.93 -0.42 1.10 16 25 H 0.09 0.94 7.85 -51.93 -0.41 0.53 16 26 H 0.09 1.17 8.01 -51.93 -0.42 0.76 16 27 H 0.10 1.84 7.30 -51.93 -0.38 1.46 16 28 H 0.16 0.62 8.06 -52.49 -0.42 0.19 16 29 H 0.15 0.18 8.06 -52.48 -0.42 -0.25 16 30 H 0.16 0.40 8.06 -52.48 -0.42 -0.03 16 31 H 0.36 6.52 9.30 45.56 0.42 6.95 16 32 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 33 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 34 H 0.07 1.10 8.14 -51.93 -0.42 0.68 16 35 H 0.07 0.75 7.48 -51.93 -0.39 0.36 16 36 H 0.08 0.84 8.14 -51.93 -0.42 0.41 16 37 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 38 H 0.08 1.58 7.85 -51.93 -0.41 1.18 16 39 H 0.08 1.21 8.14 -51.93 -0.42 0.79 16 40 H 0.08 1.78 8.14 -51.93 -0.42 1.36 16 LS Contribution 346.37 15.07 5.22 5.22 Total: -1.00 -45.73 346.37 -5.24 -50.97 By element: Atomic # 1 Polarization: 22.55 SS G_CDS: -6.23 Total: 16.32 kcal Atomic # 6 Polarization: 14.41 SS G_CDS: -4.40 Total: 10.01 kcal Atomic # 7 Polarization: -50.03 SS G_CDS: 1.93 Total: -48.10 kcal Atomic # 8 Polarization: -32.65 SS G_CDS: -1.77 Total: -34.42 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -45.73 -5.24 -50.97 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. REAL300019674443.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 211.512 kcal (2) G-P(sol) polarization free energy of solvation -45.726 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.786 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.241 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.967 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.545 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.83 seconds