Wall clock time and date at job start Mon Jan 13 2020 18:14:12 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 1.21530 * 1 3 3 N 1.34782 * 119.99774 * 2 1 4 4 C 1.39822 * 120.00047 * 5.27939 * 3 2 1 5 5 C 1.38874 * 120.07456 * 213.31040 * 4 3 2 6 6 C 1.38136 * 119.92852 * 180.02562 * 5 4 3 7 7 C 1.38267 * 120.06996 * 0.02873 * 6 5 4 8 8 C 1.38308 * 120.14846 * 0.25216 * 7 6 5 9 9 C 1.50699 * 119.96478 * 179.70437 * 8 7 6 10 10 C 1.50700 * 109.47359 * 89.99658 * 9 8 7 11 11 N 1.32502 * 126.60265 * 269.69028 * 10 9 8 12 12 N 1.28936 * 107.59302 * 179.86955 * 11 10 9 13 13 N 1.28752 * 109.00761 * 0.40127 * 12 11 10 14 14 N 1.28935 * 109.01133 * 359.74358 * 13 12 11 15 15 C 1.38095 * 120.06919 * 359.44379 * 8 7 6 16 16 C 1.48050 * 120.00464 * 179.97438 * 2 1 3 17 17 C 1.39552 * 120.02702 * 179.72913 * 16 2 1 18 18 C 1.37867 * 119.97131 * 179.69107 * 17 16 2 19 19 C 1.39349 * 120.02930 * 0.58394 * 18 17 16 20 Xx 1.57001 * 119.97903 * 179.69567 * 19 18 17 21 20 O 1.41993 * 120.00023 * 180.02562 * 20 19 18 22 21 O 1.42005 * 119.99556 * 0.02562 * 20 19 18 23 22 C 1.39348 * 120.04499 * 359.71207 * 19 18 17 24 23 C 1.37868 * 120.02538 * 359.97438 * 23 19 18 25 24 H 0.96999 * 120.00020 * 185.28383 * 3 2 1 26 25 H 1.07999 * 120.03605 * 0.05512 * 5 4 3 27 26 H 1.07992 * 119.96176 * 179.97438 * 6 5 4 28 27 H 1.07999 * 119.92358 * 179.97438 * 7 6 5 29 28 H 1.08998 * 109.47164 * 209.99747 * 9 8 7 30 29 H 1.08999 * 109.46723 * 329.99568 * 9 8 7 31 30 H 1.08004 * 120.03188 * 180.27613 * 15 8 7 32 31 H 1.07994 * 120.00847 * 359.97438 * 17 16 2 33 32 H 1.08000 * 119.98640 * 180.29519 * 18 17 16 34 33 H 0.96697 * 114.00238 * 179.97438 * 21 20 19 35 34 H 0.96702 * 113.99475 * 180.02562 * 22 20 19 36 35 H 1.07995 * 119.98710 * 180.02562 * 23 19 18 37 36 H 1.08003 * 120.01284 * 179.97438 * 24 23 19 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 1.2153 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1945 2.3756 0.1114 5 6 1.6640 3.5106 -0.5365 6 6 0.9756 4.7029 -0.4240 7 6 -0.1795 4.7671 0.3333 8 6 -0.6467 3.6400 0.9846 9 6 -1.9024 3.7163 1.8143 10 6 -3.0960 3.4033 0.9491 11 7 -3.8214 4.2716 0.2596 12 7 -4.7458 3.6104 -0.3493 13 7 -4.6292 2.3616 -0.0583 14 7 -3.6255 2.2074 0.7361 15 6 0.0334 2.4435 0.8711 16 6 1.9556 -1.2821 0.0006 17 6 3.3512 -1.2826 -0.0051 18 6 4.0395 -2.4772 0.0018 19 6 3.3423 -3.6837 0.0023 20 8 3.4174 -6.2731 0.0029 21 8 5.5474 -5.0433 0.0038 22 6 1.9488 -3.6844 0.0018 23 6 1.2584 -2.4910 0.0013 24 1 2.8561 1.1691 -0.0774 25 1 2.5662 3.4611 -1.1282 26 1 1.3405 5.5860 -0.9272 27 1 -0.7156 5.7006 0.4200 28 1 -1.8444 2.9939 2.6285 29 1 -2.0053 4.7203 2.2260 30 1 -0.3345 1.5626 1.3763 31 1 3.8916 -0.3477 -0.0104 32 1 5.1195 -2.4779 0.0022 33 1 3.9857 -7.0554 0.0030 34 1 5.9407 -5.9267 0.0038 35 1 1.4095 -4.6200 0.0025 36 1 0.1784 -2.4917 0.0005 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=-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 REAL300020156754.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 18:14:12 Heat of formation + Delta-G solvation = 192.196838 kcal Electronic energy + Delta-G solvation = -25581.444802 eV Core-core repulsion = 21496.276835 eV Total energy + Delta-G solvation = -4085.167967 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.26020 -40.87314 -39.70916 -38.31351 -35.33814 -32.95187 -32.36623 -32.27888 -31.91619 -31.72847 -30.42300 -29.65293 -29.10185 -26.08871 -24.65459 -23.72053 -22.55682 -21.63740 -20.75949 -20.35485 -19.49030 -18.72896 -17.17139 -16.38967 -15.90942 -15.75879 -15.67873 -15.53601 -14.88109 -14.72147 -14.54658 -14.25504 -14.17009 -14.07402 -13.83120 -13.78709 -13.33873 -12.81515 -12.46171 -12.26479 -11.94714 -11.70076 -11.38142 -11.03626 -10.50878 -10.48154 -10.39042 -10.29094 -10.20627 -10.11212 -9.85635 -9.22952 -8.89357 -8.44579 -8.24337 -8.20504 -8.04512 -7.50455 -5.58136 -2.38389 -0.40446 0.08402 1.40775 1.63491 2.07111 2.51428 2.89767 3.45596 3.65519 3.76563 3.94565 3.98963 4.05081 4.44733 4.56286 4.67095 4.86821 4.92611 5.03359 5.10299 5.12474 5.27540 5.42439 5.47552 5.49820 5.62357 5.75312 5.89618 5.97583 6.21893 6.30502 6.43186 6.48342 6.67007 6.98844 7.06370 7.19181 7.21335 7.37410 7.60822 7.73396 8.12221 8.19887 8.71609 11.47965 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.018668 B = 0.003091 C = 0.002721 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.568296 B = 9057.449530 C =10286.989829 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.476 6.476 2 C 0.549 3.451 3 N -0.663 5.663 4 C 0.130 3.870 5 C -0.152 4.152 6 C -0.105 4.105 7 C -0.115 4.115 8 C -0.039 4.039 9 C 0.033 3.967 10 C 0.056 3.944 11 N -0.387 5.387 12 N -0.201 5.201 13 N -0.200 5.200 14 N -0.378 5.378 15 C -0.103 4.103 16 C -0.117 4.117 17 C -0.047 4.047 18 C -0.114 4.114 19 C 0.339 3.661 20 O -0.662 6.662 21 O -0.673 6.673 22 C -0.111 4.111 23 C -0.014 4.014 24 H 0.406 0.594 25 H 0.120 0.880 26 H 0.124 0.876 27 H 0.126 0.874 28 H 0.077 0.923 29 H 0.079 0.921 30 H 0.135 0.865 31 H 0.168 0.832 32 H 0.179 0.821 33 H 0.335 0.665 34 H 0.334 0.666 35 H 0.181 0.819 36 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.223 -4.957 1.552 22.822 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 -0.348 6.348 2 C 0.335 3.665 3 N -0.309 5.309 4 C 0.038 3.962 5 C -0.173 4.173 6 C -0.124 4.124 7 C -0.133 4.133 8 C -0.041 4.041 9 C -0.008 4.008 10 C -0.226 4.226 11 N -0.252 5.252 12 N -0.192 5.192 13 N -0.191 5.191 14 N -0.242 5.242 15 C -0.123 4.123 16 C -0.120 4.120 17 C -0.065 4.065 18 C -0.131 4.131 19 C 0.328 3.672 20 O -0.492 6.492 21 O -0.502 6.502 22 C -0.129 4.129 23 C -0.032 4.032 24 H 0.243 0.757 25 H 0.138 0.862 26 H 0.142 0.858 27 H 0.144 0.856 28 H 0.095 0.905 29 H 0.097 0.903 30 H 0.153 0.847 31 H 0.185 0.815 32 H 0.196 0.804 33 H 0.170 0.830 34 H 0.169 0.831 35 H 0.198 0.802 36 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 19.689 -3.958 0.929 20.105 hybrid contribution 2.415 -1.890 0.288 3.080 sum 22.104 -5.848 1.217 22.897 Atomic orbital electron populations 1.91042 1.12311 1.86403 1.45021 1.17996 0.87525 0.82939 0.78058 1.43201 1.10324 1.04350 1.73043 1.17536 0.95261 0.84535 0.98907 1.20704 1.02170 0.92687 1.01710 1.20860 0.95424 0.97084 0.98992 1.21152 0.95895 0.98933 0.97354 1.19849 0.94839 0.92471 0.96910 1.18393 0.86388 1.01846 0.94169 1.25134 1.01821 0.89177 1.06505 1.74721 1.06158 1.31468 1.12862 1.77887 1.19202 0.99894 1.22237 1.77905 1.14345 1.13141 1.13723 1.74778 1.07960 1.24792 1.16719 1.21020 0.94380 0.98394 0.98484 1.20471 0.93678 0.94998 1.02900 1.21369 0.92349 0.95520 0.97265 1.21522 1.05053 0.85407 1.01145 1.28812 0.80413 0.55142 1.02849 1.93497 1.29107 1.26563 1.99984 1.93485 1.32185 1.24536 1.99984 1.21690 0.89382 1.01157 1.00624 1.21488 1.01993 0.86244 0.93486 0.75741 0.86188 0.85829 0.85591 0.90454 0.90254 0.84675 0.81503 0.80379 0.82962 0.83088 0.80173 0.79879 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.48 -8.02 14.02 5.34 0.07 -7.95 16 2 C 0.55 6.13 7.52 -12.23 -0.09 6.04 16 3 N -0.66 -6.33 5.28 -10.66 -0.06 -6.38 16 4 C 0.13 1.78 6.28 -83.73 -0.53 1.25 16 5 C -0.15 -1.85 9.96 -39.38 -0.39 -2.24 16 6 C -0.10 -1.41 10.04 -39.61 -0.40 -1.80 16 7 C -0.11 -1.89 9.70 -39.55 -0.38 -2.27 16 8 C -0.04 -0.72 5.11 -104.65 -0.54 -1.26 16 9 C 0.03 0.69 5.97 -29.04 -0.17 0.51 16 10 C 0.06 1.55 7.63 -156.00 -1.19 0.36 16 11 N -0.39 -11.78 12.45 32.58 0.41 -11.37 16 12 N -0.20 -6.52 13.46 60.35 0.81 -5.71 16 13 N -0.20 -6.52 13.46 60.35 0.81 -5.71 16 14 N -0.38 -11.65 12.45 32.58 0.41 -11.25 16 15 C -0.10 -1.79 8.31 -39.38 -0.33 -2.12 16 16 C -0.12 -0.83 5.88 -104.89 -0.62 -1.44 16 17 C -0.05 -0.19 9.53 -39.23 -0.37 -0.56 16 18 C -0.11 -0.62 9.74 -39.30 -0.38 -1.01 16 19 C 0.34 2.90 9.79 -38.76 -0.38 2.52 16 20 O -0.66 -9.89 17.23 -57.73 -0.99 -10.88 16 21 O -0.67 -9.76 17.23 -57.73 -0.99 -10.76 16 22 C -0.11 -0.78 9.74 -39.30 -0.38 -1.16 16 23 C -0.01 -0.10 9.58 -39.23 -0.38 -0.47 16 24 H 0.41 1.91 6.86 -40.82 -0.28 1.63 16 25 H 0.12 1.03 8.06 -52.49 -0.42 0.60 16 26 H 0.12 1.30 8.06 -52.49 -0.42 0.88 16 27 H 0.13 2.01 8.06 -52.49 -0.42 1.59 16 28 H 0.08 1.50 8.09 -51.93 -0.42 1.08 16 29 H 0.08 1.49 8.08 -51.93 -0.42 1.07 16 30 H 0.14 2.55 6.42 -52.48 -0.34 2.21 16 31 H 0.17 0.06 6.40 -52.49 -0.34 -0.28 16 32 H 0.18 0.84 7.75 -52.49 -0.41 0.44 16 33 H 0.34 4.04 8.90 45.56 0.41 4.44 16 34 H 0.33 3.95 8.90 45.56 0.41 4.36 16 35 H 0.18 1.23 7.75 -52.49 -0.41 0.82 16 36 H 0.18 1.30 7.64 -52.48 -0.40 0.90 16 LS Contribution 331.31 15.07 4.99 4.99 Total: -1.00 -44.40 331.31 -4.53 -48.93 By element: Atomic # 1 Polarization: 23.21 SS G_CDS: -3.46 Total: 19.74 kcal Atomic # 6 Polarization: 2.87 SS G_CDS: -6.53 Total: -3.66 kcal Atomic # 7 Polarization: -42.80 SS G_CDS: 2.38 Total: -40.42 kcal Atomic # 8 Polarization: -27.67 SS G_CDS: -1.91 Total: -29.59 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -44.40 -4.53 -48.93 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. REAL300020156754.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 241.129 kcal (2) G-P(sol) polarization free energy of solvation -44.398 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.731 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.534 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.932 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.197 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds