Wall clock time and date at job start Tue Jan 14 2020 11:01:59 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 1.21921 * 1 3 3 O 1.21927 * 120.00369 * 2 1 4 4 C 1.50700 * 119.99647 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47500 * 0.02562 * 4 2 1 6 6 C 1.52991 * 109.47511 * 179.97438 * 5 4 2 7 7 C 1.53006 * 109.47326 * 179.97438 * 6 5 4 8 8 C 1.53001 * 109.47390 * 180.02562 * 7 6 5 9 9 N 1.46499 * 109.47154 * 180.02562 * 8 7 6 10 10 C 1.34775 * 119.99934 * 179.97438 * 9 8 7 11 11 O 1.21582 * 119.99786 * 0.02562 * 10 9 8 12 12 N 1.34769 * 119.99995 * 179.97438 * 10 9 8 13 13 C 1.39186 * 120.00048 * 185.67844 * 12 10 9 14 14 C 1.35159 * 120.00780 * 25.09454 * 13 12 10 15 15 C 1.40131 * 122.28249 * 180.02562 * 14 13 12 16 16 C 1.34671 * 122.50348 * 359.97438 * 15 14 13 17 17 C 1.47643 * 120.35127 * 0.02562 * 16 15 14 18 18 C 1.48119 * 117.50484 * 359.72655 * 17 16 15 19 19 N 1.32245 * 116.67309 * 179.68236 * 18 17 16 20 Xx 1.67117 * 100.50324 * 0.45181 * 19 18 17 21 20 N 1.32734 * 125.96775 * 179.97438 * 17 16 15 22 21 H 1.09001 * 109.47145 * 240.00024 * 4 2 1 23 22 H 1.09001 * 109.46905 * 120.00619 * 4 2 1 24 23 H 1.09004 * 109.46962 * 59.99238 * 5 4 2 25 24 H 1.09003 * 109.46851 * 300.00429 * 5 4 2 26 25 H 1.08999 * 109.47609 * 60.00144 * 6 5 4 27 26 H 1.08997 * 109.47433 * 299.99632 * 6 5 4 28 27 H 1.08999 * 109.46641 * 59.99573 * 7 6 5 29 28 H 1.08996 * 109.46887 * 299.99733 * 7 6 5 30 29 H 1.09001 * 109.47122 * 59.99536 * 8 7 6 31 30 H 1.09009 * 109.46743 * 299.99867 * 8 7 6 32 31 H 0.96996 * 119.99533 * 0.02562 * 9 8 7 33 32 H 0.97002 * 120.00215 * 5.68438 * 12 10 9 34 33 H 1.08001 * 118.86453 * 359.97305 * 14 13 12 35 34 H 1.07998 * 118.74507 * 179.97438 * 15 14 13 36 35 H 1.07991 * 119.82657 * 179.97438 * 16 15 14 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9784 -2.4681 0.0005 6 6 1.7433 -3.7930 0.0004 7 6 0.7490 -4.9560 0.0009 8 6 1.5139 -6.2811 0.0015 9 7 0.5618 -7.3945 0.0014 10 6 1.0110 -8.6652 0.0013 11 8 2.2063 -8.8874 0.0018 12 7 0.1351 -9.6895 0.0017 13 6 0.5946 -10.9979 0.1209 14 6 1.7779 -11.2465 0.7248 15 6 2.2860 -12.5443 0.8702 16 6 1.6320 -13.6321 0.4200 17 6 0.3281 -13.4912 -0.2581 18 6 -0.2190 -12.1233 -0.4111 19 7 -1.3846 -12.0155 -1.0265 20 7 -0.4091 -14.4823 -0.7439 21 1 2.5993 -1.3625 0.8906 22 1 2.5994 -1.3632 -0.8893 23 1 0.3520 -2.4104 -0.8898 24 1 0.3514 -2.4100 0.8902 25 1 2.3699 -3.8510 0.8904 26 1 2.3699 -3.8508 -0.8895 27 1 0.1220 -4.8982 -0.8888 28 1 0.1227 -4.8981 0.8911 29 1 2.1406 -6.3384 0.8915 30 1 2.1405 -6.3392 -0.8885 31 1 -0.3918 -7.2171 0.0006 32 1 -0.8154 -9.5149 -0.0811 33 1 2.3523 -10.4160 1.1079 34 1 3.2382 -12.6772 1.3621 35 1 2.0640 -14.6126 0.5549 RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300013458587.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:01:59 Heat of formation + Delta-G solvation = 33.502326 kcal Electronic energy + Delta-G solvation = -21166.508066 eV Core-core repulsion = 17510.907182 eV Total energy + Delta-G solvation = -3655.600884 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 275.128 amu Computer time = 2.54 seconds Orbital eigenvalues (eV) -41.28706 -39.10013 -37.24764 -36.48590 -35.54093 -34.66267 -34.11894 -32.31985 -32.06170 -30.46195 -28.91214 -26.34625 -25.65615 -22.95721 -21.91827 -21.59984 -20.92726 -20.33703 -18.88068 -17.71592 -17.38280 -16.62040 -16.17187 -16.00433 -15.54311 -15.33413 -14.76184 -14.35711 -14.31496 -13.98431 -13.82457 -13.46050 -13.31991 -12.90827 -12.84083 -12.45476 -12.35820 -11.99849 -11.75330 -11.54128 -11.32276 -10.74754 -10.63618 -10.60934 -10.43168 -10.23359 -9.79632 -9.49654 -8.50313 -8.32974 -7.54040 -7.43458 -6.94003 -2.18064 -0.75458 1.09106 1.46363 1.86352 2.48294 2.97557 3.21524 3.56559 3.85820 4.04405 4.50538 4.58906 4.73575 4.94908 5.00420 5.20894 5.27395 5.36671 5.50186 5.55363 5.62763 5.65048 5.74701 5.76796 5.90287 6.02386 6.06125 6.07822 6.21596 6.30984 6.36677 6.56759 6.57078 6.69806 7.10096 7.21190 7.24301 7.28173 7.88392 10.65743 11.03830 Molecular weight = 275.13amu Principal moments of inertia in cm(-1) A = 0.054589 B = 0.002436 C = 0.002348 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 512.801538 B =11491.611782 C =11922.693722 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.487 3.513 3 O -0.709 6.709 4 C -0.185 4.185 5 C -0.093 4.093 6 C -0.117 4.117 7 C -0.132 4.132 8 C 0.134 3.866 9 N -0.731 5.731 10 C 0.704 3.296 11 O -0.560 6.560 12 N -0.666 5.666 13 C 0.242 3.758 14 C -0.160 4.160 15 C -0.002 4.002 16 C -0.127 4.127 17 C 0.195 3.805 18 C 0.141 3.859 19 N -0.385 5.385 20 N -0.279 5.279 21 H 0.056 0.944 22 H 0.055 0.945 23 H 0.059 0.941 24 H 0.059 0.941 25 H 0.061 0.939 26 H 0.060 0.940 27 H 0.070 0.930 28 H 0.070 0.930 29 H 0.073 0.927 30 H 0.071 0.929 31 H 0.402 0.598 32 H 0.415 0.585 33 H 0.172 0.828 34 H 0.154 0.846 35 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.249 -33.659 3.825 34.031 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 -0.617 6.617 2 C 0.323 3.677 3 O -0.626 6.626 4 C -0.224 4.224 5 C -0.130 4.130 6 C -0.155 4.155 7 C -0.170 4.170 8 C 0.011 3.989 9 N -0.385 5.385 10 C 0.405 3.595 11 O -0.436 6.436 12 N -0.311 5.311 13 C 0.136 3.864 14 C -0.188 4.188 15 C -0.026 4.026 16 C -0.153 4.153 17 C -0.034 4.034 18 C -0.093 4.093 19 N -0.142 5.142 20 N -0.037 5.037 21 H 0.074 0.926 22 H 0.074 0.926 23 H 0.077 0.923 24 H 0.078 0.922 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.088 0.912 28 H 0.089 0.911 29 H 0.091 0.909 30 H 0.090 0.910 31 H 0.236 0.764 32 H 0.251 0.749 33 H 0.189 0.811 34 H 0.172 0.828 35 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 1.880 -34.370 2.521 34.513 hybrid contribution -0.141 0.066 0.183 0.240 sum 1.738 -34.303 2.703 34.454 Atomic orbital electron populations 1.90587 1.18125 1.90742 1.62254 1.18354 0.86437 0.86600 0.76273 1.90611 1.74200 1.34970 1.62802 1.22576 0.99474 0.99853 1.00530 1.21203 0.97801 0.91617 1.02413 1.21611 0.97702 0.94265 1.01908 1.21862 0.99258 0.92790 1.03056 1.21511 0.91084 0.83388 1.02912 1.45278 1.11159 1.03857 1.78158 1.15794 0.84919 0.80609 0.78188 1.90919 1.13452 1.83191 1.56010 1.42507 1.11207 1.02850 1.74526 1.17540 0.94171 0.79990 0.94723 1.21080 0.96826 0.99057 1.01800 1.20942 0.98610 0.90963 0.92096 1.21663 0.86112 1.01080 1.06417 1.26640 0.92624 0.92570 0.91528 1.24568 0.95142 0.88278 1.01281 1.87879 1.04349 1.22672 0.99335 1.87996 1.12686 0.93459 1.09573 0.92565 0.92586 0.92256 0.92227 0.92066 0.92094 0.91169 0.91111 0.90880 0.91016 0.76385 0.74884 0.81083 0.82828 0.81805 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -0.70 -25.27 16.88 -20.23 -0.34 -25.61 16 2 C 0.49 16.48 8.06 36.01 0.29 16.77 16 3 O -0.71 -26.51 18.00 -20.23 -0.36 -26.87 16 4 C -0.18 -4.67 5.78 -27.88 -0.16 -4.83 16 5 C -0.09 -1.90 4.50 -26.74 -0.12 -2.02 16 6 C -0.12 -1.68 5.21 -26.73 -0.14 -1.82 16 7 C -0.13 -1.43 5.33 -26.73 -0.14 -1.57 16 8 C 0.13 1.28 5.67 -4.04 -0.02 1.25 16 9 N -0.73 -5.80 5.56 -65.23 -0.36 -6.16 16 10 C 0.70 6.45 8.33 -86.93 -0.72 5.72 16 11 O -0.56 -6.58 13.49 5.29 0.07 -6.51 16 12 N -0.67 -4.93 5.36 -12.63 -0.07 -5.00 16 13 C 0.24 1.86 6.64 -81.29 -0.54 1.33 16 14 C -0.16 -0.98 8.58 -39.97 -0.34 -1.33 16 15 C 0.00 -0.01 9.83 -40.13 -0.39 -0.40 16 16 C -0.13 -0.50 10.27 -37.01 -0.38 -0.88 16 17 C 0.20 1.59 7.36 -79.58 -0.59 1.00 16 18 C 0.14 1.31 7.33 -79.31 -0.58 0.73 16 19 N -0.38 -4.54 18.95 35.14 0.67 -3.87 16 20 N -0.28 -2.93 19.05 34.97 0.67 -2.26 16 21 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 22 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 23 H 0.06 1.28 8.10 -51.93 -0.42 0.86 16 24 H 0.06 1.28 8.10 -51.93 -0.42 0.86 16 25 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 26 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 27 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 28 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 29 H 0.07 0.72 8.14 -51.93 -0.42 0.29 16 30 H 0.07 0.74 8.14 -51.92 -0.42 0.31 16 31 H 0.40 2.26 8.49 -40.82 -0.35 1.91 16 32 H 0.41 2.39 8.77 -40.82 -0.36 2.03 16 33 H 0.17 1.23 5.60 -52.49 -0.29 0.94 16 34 H 0.15 0.00 8.06 -52.49 -0.42 -0.43 16 35 H 0.16 0.20 8.06 -52.49 -0.42 -0.23 16 LS Contribution 310.51 15.07 4.68 4.68 Total: -1.00 -42.87 310.51 -4.97 -47.83 By element: Atomic # 1 Polarization: 15.90 SS G_CDS: -6.07 Total: 9.84 kcal Atomic # 6 Polarization: 17.79 SS G_CDS: -3.84 Total: 13.94 kcal Atomic # 7 Polarization: -18.20 SS G_CDS: 0.90 Total: -17.29 kcal Atomic # 8 Polarization: -58.36 SS G_CDS: -0.63 Total: -58.99 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -42.87 -4.97 -47.83 kcal The number of atoms in the molecule is 35 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. REAL300013458587.mol2 36 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 81.334 kcal (2) G-P(sol) polarization free energy of solvation -42.865 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.469 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.831 kcal (6) G-S(sol) free energy of system = (1) + (5) 33.502 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.54 seconds