Wall clock time and date at job start Mon Jan 13 2020 20:01:49 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 1.21279 * 1 3 3 C 1.50702 * 119.99557 * 2 1 4 4 C 1.52997 * 109.47363 * 0.02562 * 3 2 1 5 5 O 1.42668 * 109.70084 * 295.01652 * 4 3 2 6 Xx 1.42105 * 108.79028 * 240.29616 * 5 4 3 7 6 O 1.41999 * 126.47370 * 179.87006 * 6 5 4 8 7 C 1.57023 * 107.04721 * 359.60715 * 6 5 4 9 8 C 1.39046 * 132.98263 * 180.26647 * 8 6 5 10 9 C 1.38104 * 119.71586 * 179.97438 * 9 8 6 11 10 C 1.38351 * 120.05598 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.37914 * 359.97438 * 11 10 9 13 12 C 1.37934 * 120.07631 * 0.04007 * 12 11 10 14 13 N 1.34771 * 120.00239 * 179.97438 * 2 1 3 15 14 C 1.46931 * 120.62911 * 179.97438 * 14 2 1 16 15 C 1.53193 * 108.77370 * 233.58910 * 15 14 2 17 16 C 1.53040 * 109.31582 * 305.36360 * 16 15 14 18 17 C 1.53040 * 109.53253 * 61.36778 * 17 16 15 19 18 C 1.52998 * 109.49769 * 178.65278 * 18 17 16 20 19 C 1.50705 * 109.47240 * 295.00029 * 19 18 17 21 20 N 1.32098 * 126.53435 * 269.68968 * 20 19 18 22 21 N 1.28946 * 107.64295 * 179.86742 * 21 20 19 23 22 N 1.28790 * 108.89096 * 0.39569 * 22 21 20 24 23 N 1.28949 * 108.89109 * 359.74987 * 23 22 21 25 24 C 1.46924 * 120.63220 * 359.72262 * 14 2 1 26 25 H 1.08997 * 109.47341 * 240.00226 * 3 2 1 27 26 H 1.09000 * 109.47173 * 119.99970 * 3 2 1 28 27 H 1.09001 * 109.46855 * 54.94803 * 4 3 2 29 28 H 0.96700 * 114.00257 * 359.68760 * 7 6 5 30 29 H 1.08005 * 120.14118 * 359.97438 * 9 8 6 31 30 H 1.07997 * 119.97652 * 179.97438 * 10 9 8 32 31 H 1.08000 * 119.81407 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96146 * 180.02562 * 12 11 10 34 33 H 1.08999 * 109.58980 * 353.37889 * 15 14 2 35 34 H 1.08997 * 109.58601 * 113.65943 * 15 14 2 36 35 H 1.09001 * 109.49916 * 65.32397 * 16 15 14 37 36 H 1.09008 * 109.49167 * 185.41642 * 16 15 14 38 37 H 1.08992 * 109.46327 * 181.38711 * 17 16 15 39 38 H 1.08996 * 109.46189 * 301.36371 * 17 16 15 40 39 H 1.08996 * 109.50100 * 58.59197 * 18 17 16 41 40 H 1.09001 * 109.47381 * 54.99526 * 19 18 17 42 41 H 1.08996 * 109.47831 * 175.00271 * 19 18 17 43 42 H 1.09000 * 109.58595 * 246.20154 * 25 14 2 44 43 H 1.09000 * 109.58562 * 6.62782 * 25 14 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 2.4680 0.0006 5 8 0.2272 2.4647 -1.2162 6 8 -0.0964 4.0799 -3.1453 7 6 1.4344 4.5363 -1.0049 8 6 1.9988 5.7986 -1.1510 9 6 2.8427 6.2885 -0.1737 10 6 3.1245 5.5248 0.9450 11 6 2.5644 4.2678 1.0936 12 6 1.7203 3.7681 0.1239 13 7 1.8867 -1.1671 0.0005 14 6 3.3559 -1.1832 0.0000 15 6 3.8390 -2.0503 -1.1669 16 6 3.1954 -3.4353 -1.0689 17 6 1.6740 -3.3004 -1.1649 18 6 1.0332 -4.6883 -1.1005 19 6 1.4398 -5.4860 -2.3127 20 7 0.8023 -5.5403 -3.4685 21 7 1.4671 -6.3262 -4.2450 22 7 2.4944 -6.7707 -3.6080 23 7 2.4985 -6.2687 -2.4202 24 6 1.1662 -2.4476 0.0072 25 1 2.5928 1.3630 -0.8900 26 1 2.5928 1.3630 0.8900 27 1 0.2876 2.3604 0.8422 28 1 -0.6787 3.4170 -3.5412 29 1 1.7782 6.3935 -2.0251 30 1 3.2837 7.2683 -0.2831 31 1 3.7846 5.9119 1.7071 32 1 2.7887 3.6776 1.9698 33 1 3.7325 -0.1673 -0.1193 34 1 3.7171 -1.5986 0.9407 35 1 3.5547 -1.5828 -2.1096 36 1 4.9237 -2.1491 -1.1219 37 1 3.5565 -4.0621 -1.8841 38 1 3.4598 -3.8919 -0.1151 39 1 1.4099 -2.8213 -2.1076 40 1 1.3678 -5.2015 -0.1990 41 1 -0.0518 -4.5870 -1.0795 42 1 1.3521 -2.9665 0.9475 43 1 0.0976 -2.2661 -0.1074 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019889568.mol2 44 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 20:01:49 Heat of formation + Delta-G solvation = 157.656828 kcal Electronic energy + Delta-G solvation = -29620.816081 eV Core-core repulsion = 25323.989771 eV Total energy + Delta-G solvation = -4296.826310 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 2.64 seconds Orbital eigenvalues (eV) -40.94887 -40.52581 -39.90965 -37.58891 -35.85109 -33.99003 -32.20270 -32.01376 -31.73738 -31.10286 -30.52640 -30.40549 -29.20490 -26.03726 -25.55163 -24.26390 -22.96028 -22.21637 -21.47725 -20.54771 -20.16421 -19.07582 -18.74922 -17.70473 -16.78249 -16.44730 -16.01332 -15.54261 -15.49692 -14.79598 -14.64576 -14.60408 -14.32856 -14.05218 -13.97773 -13.84765 -13.52302 -13.46027 -13.23101 -13.15330 -12.82369 -12.61371 -12.11471 -12.10391 -11.79713 -11.70909 -11.39839 -10.90509 -10.63040 -10.47638 -10.38377 -10.27100 -10.15850 -10.06879 -9.73138 -9.70601 -9.49206 -8.94290 -8.78811 -8.47780 -8.20929 -8.18444 -7.48207 -5.74102 -2.17572 0.12426 0.18521 2.57276 2.72265 3.03851 3.57700 3.70011 3.98566 4.16375 4.19284 4.42845 4.46006 4.60972 4.67374 4.71729 4.83842 4.86473 4.90993 5.09139 5.09366 5.15840 5.19212 5.28322 5.32478 5.39152 5.43660 5.59936 5.61205 5.62828 5.70166 5.89781 5.96505 6.04272 6.09522 6.12865 6.20187 6.32228 6.45604 6.53468 6.66609 6.86005 6.88563 7.23960 7.49518 7.67000 8.14710 8.25284 8.28793 8.74854 11.50493 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.019501 B = 0.002659 C = 0.002546 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1435.489966 B =10526.929530 C =10993.447713 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.530 6.530 2 C 0.517 3.483 3 C -0.157 4.157 4 C 0.129 3.871 5 O -0.370 6.370 6 O -0.582 6.582 7 C 0.237 3.763 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.094 4.094 12 C -0.076 4.076 13 N -0.611 5.611 14 C 0.109 3.891 15 C -0.136 4.136 16 C -0.110 4.110 17 C -0.089 4.089 18 C 0.004 3.996 19 C 0.060 3.940 20 N -0.390 5.390 21 N -0.201 5.201 22 N -0.202 5.202 23 N -0.389 5.389 24 C 0.118 3.882 25 H 0.100 0.900 26 H 0.097 0.903 27 H 0.101 0.899 28 H 0.353 0.647 29 H 0.163 0.837 30 H 0.159 0.841 31 H 0.150 0.850 32 H 0.159 0.841 33 H 0.078 0.922 34 H 0.069 0.931 35 H 0.064 0.936 36 H 0.072 0.928 37 H 0.079 0.921 38 H 0.061 0.939 39 H 0.072 0.928 40 H 0.067 0.933 41 H 0.068 0.932 42 H 0.067 0.933 43 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.167 30.487 17.047 35.871 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 -0.407 6.407 2 C 0.305 3.695 3 C -0.197 4.197 4 C 0.065 3.935 5 O -0.308 6.308 6 O -0.414 6.414 7 C 0.221 3.779 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.124 4.124 11 C -0.112 4.112 12 C -0.077 4.077 13 N -0.344 5.344 14 C -0.014 4.014 15 C -0.174 4.174 16 C -0.148 4.148 17 C -0.109 4.109 18 C -0.037 4.037 19 C -0.222 4.222 20 N -0.255 5.255 21 N -0.193 5.193 22 N -0.194 5.194 23 N -0.254 5.254 24 C -0.004 4.004 25 H 0.118 0.882 26 H 0.115 0.885 27 H 0.118 0.882 28 H 0.190 0.810 29 H 0.181 0.819 30 H 0.177 0.823 31 H 0.168 0.832 32 H 0.177 0.823 33 H 0.097 0.903 34 H 0.088 0.912 35 H 0.083 0.917 36 H 0.091 0.909 37 H 0.097 0.903 38 H 0.080 0.920 39 H 0.091 0.909 40 H 0.086 0.914 41 H 0.087 0.913 42 H 0.085 0.915 43 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges 8.071 30.291 16.240 35.305 hybrid contribution -0.741 -0.242 -0.065 0.782 sum 7.330 30.049 16.175 34.905 Atomic orbital electron populations 1.90727 1.13745 1.87038 1.49149 1.20318 0.88012 0.84943 0.76212 1.22307 0.99546 0.93262 1.04609 1.20097 0.92294 0.86974 0.94147 1.95034 1.60875 1.45216 1.29703 1.93458 1.70585 1.37068 1.40256 1.31095 0.82536 0.90366 0.73940 1.21672 0.96717 0.93501 1.02168 1.21228 0.96491 1.00841 0.91478 1.21484 0.99189 0.93470 0.98236 1.21133 0.95237 0.96452 0.98369 1.23017 0.98102 0.95763 0.90787 1.48120 1.06885 1.06086 1.73353 1.21763 0.79603 1.00719 0.99318 1.21945 1.00291 0.96937 0.98206 1.21528 0.94590 0.95501 1.03173 1.21490 0.95704 0.95485 0.98263 1.19340 0.99358 0.91814 0.93189 1.25109 0.95648 1.04665 0.96816 1.74625 1.28964 1.19639 1.02256 1.77935 1.03794 1.11482 1.26074 1.77914 1.18278 1.23458 0.99741 1.74585 1.22217 1.13821 1.14751 1.21789 0.97892 0.82431 0.98286 0.88188 0.88482 0.88196 0.81032 0.81911 0.82330 0.83191 0.82311 0.90338 0.91238 0.91747 0.90920 0.90272 0.92017 0.90905 0.91430 0.91339 0.91483 0.88992 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -10.28 14.84 -8.76 -0.13 -10.41 16 2 C 0.52 7.81 7.58 -10.99 -0.08 7.73 16 3 C -0.16 -1.66 3.74 -27.88 -0.10 -1.76 16 4 C 0.13 1.51 3.11 -27.98 -0.09 1.42 16 5 O -0.37 -6.36 13.94 -63.49 -0.89 -7.24 16 6 O -0.58 -9.75 18.54 -56.57 -1.05 -10.80 16 7 C 0.24 2.21 10.28 -38.81 -0.40 1.81 16 8 C -0.12 -0.65 10.09 -39.33 -0.40 -1.04 16 9 C -0.08 -0.17 10.04 -39.59 -0.40 -0.57 16 10 C -0.11 -0.18 10.04 -39.48 -0.40 -0.57 16 11 C -0.09 -0.32 10.04 -39.63 -0.40 -0.72 16 12 C -0.08 -0.58 5.56 -104.35 -0.58 -1.16 16 13 N -0.61 -8.65 2.97 -172.53 -0.51 -9.16 16 14 C 0.11 1.19 6.34 -3.71 -0.02 1.17 16 15 C -0.14 -1.84 6.08 -26.61 -0.16 -2.00 16 16 C -0.11 -1.93 5.00 -26.69 -0.13 -2.07 16 17 C -0.09 -1.68 2.34 -90.29 -0.21 -1.89 16 18 C 0.00 0.09 5.32 -27.88 -0.15 -0.05 16 19 C 0.06 1.70 6.82 -156.72 -1.07 0.63 16 20 N -0.39 -12.31 12.43 32.44 0.40 -11.90 16 21 N -0.20 -6.64 13.47 60.35 0.81 -5.82 16 22 N -0.20 -6.58 13.47 60.35 0.81 -5.76 16 23 N -0.39 -11.78 11.71 32.44 0.38 -11.40 16 24 C 0.12 1.88 5.74 -3.51 -0.02 1.86 16 25 H 0.10 1.04 7.69 -51.93 -0.40 0.64 16 26 H 0.10 0.62 7.94 -51.93 -0.41 0.20 16 27 H 0.10 1.18 7.95 -51.93 -0.41 0.77 16 28 H 0.35 5.25 9.30 45.56 0.42 5.67 16 29 H 0.16 0.69 8.06 -52.48 -0.42 0.27 16 30 H 0.16 -0.15 8.06 -52.49 -0.42 -0.57 16 31 H 0.15 -0.18 8.06 -52.49 -0.42 -0.60 16 32 H 0.16 0.15 8.06 -52.48 -0.42 -0.28 16 33 H 0.08 0.64 5.93 -51.93 -0.31 0.33 16 34 H 0.07 0.65 8.14 -51.93 -0.42 0.22 16 35 H 0.06 0.97 8.14 -51.93 -0.42 0.55 16 36 H 0.07 0.84 8.14 -51.92 -0.42 0.42 16 37 H 0.08 1.74 6.78 -51.93 -0.35 1.38 16 38 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 39 H 0.07 1.60 8.14 -51.93 -0.42 1.18 16 40 H 0.07 1.33 8.14 -51.93 -0.42 0.91 16 41 H 0.07 1.43 8.14 -51.93 -0.42 1.00 16 42 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 43 H 0.09 1.61 7.00 -51.93 -0.36 1.25 16 LS Contribution 359.46 15.07 5.42 5.42 Total: -1.00 -43.63 359.46 -6.26 -49.88 By element: Atomic # 1 Polarization: 21.34 SS G_CDS: -6.90 Total: 14.44 kcal Atomic # 6 Polarization: 7.38 SS G_CDS: -4.61 Total: 2.77 kcal Atomic # 7 Polarization: -45.95 SS G_CDS: 1.90 Total: -44.06 kcal Atomic # 8 Polarization: -26.39 SS G_CDS: -2.06 Total: -28.46 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -43.63 -6.26 -49.88 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. REAL300019889568.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 207.540 kcal (2) G-P(sol) polarization free energy of solvation -43.625 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.915 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.258 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.883 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.657 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds