Wall clock time and date at job start Mon Jan 13 2020 18:20:16 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 1.21541 * 1 3 3 N 1.34784 * 119.99442 * 2 1 4 4 C 1.40006 * 119.99872 * 355.36206 * 3 2 1 5 5 C 1.38878 * 120.01613 * 214.82231 * 4 3 2 6 6 C 1.38078 * 119.97910 * 179.72540 * 5 4 3 7 7 C 1.38724 * 120.02024 * 0.55533 * 6 5 4 8 8 O 1.35967 * 119.98013 * 179.70392 * 7 6 5 9 9 C 1.42890 * 117.00236 * 0.02562 * 8 7 6 10 10 C 1.50707 * 109.47081 * 180.02562 * 9 8 7 11 11 N 1.32096 * 126.53417 * 269.68758 * 10 9 8 12 12 N 1.28944 * 107.64261 * 179.87406 * 11 10 9 13 13 N 1.28784 * 108.89192 * 0.39380 * 12 11 10 14 14 N 1.28943 * 108.88953 * 359.75421 * 13 12 11 15 15 C 1.38725 * 120.03462 * 359.71919 * 7 6 5 16 16 C 1.38082 * 120.01659 * 0.02562 * 15 7 6 17 17 C 1.48048 * 120.00539 * 180.02562 * 2 1 3 18 18 C 1.39524 * 119.96988 * 179.72323 * 17 2 1 19 19 C 1.37979 * 119.91224 * 179.77557 * 18 17 2 20 20 C 1.39062 * 119.90459 * 0.48951 * 19 18 17 21 Xx 1.57077 * 132.76959 * 179.72791 * 20 19 18 22 21 O 1.41995 * 126.47816 * 0.05041 * 21 20 19 23 22 O 1.42087 * 107.05108 * 180.02562 * 21 20 19 24 23 C 1.42649 * 108.79690 * 0.02562 * 23 21 20 25 24 C 1.39489 * 120.34650 * 359.76604 * 20 19 18 26 25 C 1.37841 * 119.80473 * 359.97438 * 25 20 19 27 26 H 0.96992 * 119.99482 * 175.09305 * 3 2 1 28 27 H 1.08004 * 120.00489 * 359.97438 * 5 4 3 29 28 H 1.08006 * 119.98725 * 180.27633 * 6 5 4 30 29 H 1.09000 * 109.47313 * 300.00044 * 9 8 7 31 30 H 1.09004 * 109.47243 * 60.00337 * 9 8 7 32 31 H 1.08000 * 119.99605 * 179.97438 * 15 7 6 33 32 H 1.08002 * 120.00913 * 179.97438 * 16 15 7 34 33 H 1.08004 * 120.04292 * 0.02562 * 18 17 2 35 34 H 1.08001 * 120.04671 * 180.24803 * 19 18 17 36 35 H 0.96696 * 114.00781 * 179.97438 * 22 21 20 37 36 H 1.09008 * 109.50114 * 240.01445 * 24 23 21 38 37 H 1.08998 * 109.50725 * 119.98684 * 24 23 21 39 38 H 1.08002 * 120.01405 * 179.97438 * 26 25 20 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1925 2.3778 -0.0980 5 6 1.7483 3.4451 -0.7912 6 6 1.0580 4.6367 -0.8923 7 6 -0.1853 4.7716 -0.2918 8 8 -0.8616 5.9473 -0.3868 9 6 -0.2327 7.0002 -1.1199 10 6 -1.1233 8.2160 -1.1170 11 7 -2.0517 8.5129 -2.0085 12 7 -2.5921 9.6284 -1.6533 13 7 -2.0249 10.0413 -0.5733 14 7 -1.1204 9.1908 -0.2254 15 6 -0.7387 3.7077 0.4056 16 6 -0.0520 2.5137 0.5031 17 6 1.9558 -1.2821 -0.0006 18 6 3.3510 -1.2812 -0.0064 19 6 4.0398 -2.4767 -0.0023 20 6 3.3414 -3.6793 -0.0026 21 8 5.1423 -5.6522 -0.0047 22 8 2.6268 -5.9780 -0.0043 23 6 1.4886 -5.1182 -0.0036 24 6 1.9466 -3.6841 -0.0021 25 6 1.2573 -2.4905 -0.0009 26 1 2.8565 1.1689 0.0719 27 1 2.7184 3.3418 -1.2545 28 1 1.4882 5.4654 -1.4351 29 1 0.7212 7.2479 -0.6542 30 1 -0.0625 6.6766 -2.1468 31 1 -1.7064 3.8136 0.8731 32 1 -0.4827 1.6857 1.0464 33 1 3.8911 -0.3459 -0.0101 34 1 5.1198 -2.4786 -0.0027 35 1 5.2201 -6.6161 -0.0052 36 1 0.8889 -5.3091 0.8864 37 1 0.8885 -5.3081 -0.8935 38 1 0.1772 -2.4903 -0.0009 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 REAL300019710646.mol2 39 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 18:20:16 Heat of formation + Delta-G solvation = 169.797949 kcal Electronic energy + Delta-G solvation = -28239.748288 eV Core-core repulsion = 23706.700699 eV Total energy + Delta-G solvation = -4533.047588 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 9.11 seconds Orbital eigenvalues (eV) -41.50919 -41.20947 -40.20963 -39.31741 -37.34665 -35.77842 -34.83840 -32.68563 -32.28351 -31.85966 -31.28586 -30.71166 -30.68034 -28.68228 -26.40244 -26.21432 -24.61823 -23.10185 -22.88735 -22.10024 -20.77161 -20.68869 -19.71020 -18.93994 -18.05483 -17.62542 -16.34934 -16.21486 -16.04683 -15.84592 -15.60799 -15.32365 -15.24219 -15.16119 -14.79905 -14.63998 -14.36106 -14.07938 -13.99666 -13.91040 -13.61557 -13.29903 -12.90800 -12.81063 -12.52879 -12.29015 -11.75138 -11.39980 -11.13004 -10.92772 -10.63997 -10.60071 -10.35241 -10.26573 -9.90565 -9.71951 -9.40998 -9.06492 -9.05744 -8.51133 -8.46578 -7.92605 -7.78052 -6.18382 -2.58738 -0.55672 -0.09006 1.21145 1.29706 1.83398 2.27537 2.66302 3.24638 3.30564 3.35933 3.57471 3.73302 3.74798 3.82747 4.22278 4.42826 4.55067 4.63926 4.70447 4.72293 4.85574 4.87692 4.94975 4.97912 5.08920 5.16732 5.24452 5.28778 5.35110 5.46497 5.57236 5.63066 5.83154 5.88456 5.95784 6.09811 6.27336 6.37249 6.75755 6.78175 6.81885 7.28249 7.44659 7.68152 7.85047 7.88022 8.43853 11.20614 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.041654 B = 0.001693 C = 0.001650 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 672.043320 B =16537.893774 C =16961.435366 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.503 6.503 2 C 0.557 3.443 3 N -0.656 5.656 4 C 0.078 3.922 5 C -0.093 4.093 6 C -0.197 4.197 7 C 0.144 3.856 8 O -0.304 6.304 9 C 0.183 3.817 10 C 0.042 3.958 11 N -0.368 5.368 12 N -0.190 5.190 13 N -0.190 5.190 14 N -0.368 5.368 15 C -0.141 4.141 16 C -0.073 4.073 17 C -0.112 4.112 18 C -0.052 4.052 19 C -0.124 4.124 20 C 0.271 3.729 21 O -0.559 6.559 22 O -0.434 6.434 23 C 0.086 3.914 24 C -0.080 4.080 25 C -0.038 4.038 26 H 0.407 0.593 27 H 0.127 0.873 28 H 0.136 0.864 29 H 0.071 0.929 30 H 0.071 0.929 31 H 0.135 0.865 32 H 0.143 0.857 33 H 0.166 0.834 34 H 0.174 0.826 35 H 0.356 0.644 36 H 0.079 0.921 37 H 0.078 0.922 38 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.698 -28.042 2.997 32.276 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 -0.378 6.378 2 C 0.344 3.656 3 N -0.302 5.302 4 C -0.014 4.014 5 C -0.113 4.113 6 C -0.216 4.216 7 C 0.096 3.904 8 O -0.215 6.215 9 C 0.105 3.895 10 C -0.238 4.238 11 N -0.235 5.235 12 N -0.182 5.182 13 N -0.182 5.182 14 N -0.235 5.235 15 C -0.160 4.160 16 C -0.093 4.093 17 C -0.115 4.115 18 C -0.070 4.070 19 C -0.142 4.142 20 C 0.255 3.745 21 O -0.392 6.392 22 O -0.374 6.374 23 C 0.005 3.995 24 C -0.081 4.081 25 C -0.057 4.057 26 H 0.244 0.756 27 H 0.145 0.855 28 H 0.154 0.846 29 H 0.089 0.911 30 H 0.089 0.911 31 H 0.153 0.847 32 H 0.160 0.840 33 H 0.183 0.817 34 H 0.192 0.808 35 H 0.192 0.808 36 H 0.096 0.904 37 H 0.096 0.904 38 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 14.080 -26.617 3.056 30.267 hybrid contribution 1.614 -1.683 -0.135 2.336 sum 15.694 -28.301 2.921 32.492 Atomic orbital electron populations 1.90853 1.12819 1.86730 1.47373 1.17970 0.87316 0.82988 0.77345 1.43132 1.10486 1.04140 1.72398 1.17426 0.95169 0.85479 1.03343 1.20594 1.00313 0.92311 0.98100 1.21140 0.95684 0.99308 1.05457 1.19216 0.90632 0.86575 0.93959 1.86264 1.45671 1.19312 1.70260 1.20294 0.92861 0.81424 0.94883 1.24672 1.03933 0.98912 0.96318 1.74643 1.10015 1.11208 1.27630 1.77988 1.23643 1.06299 1.10245 1.77985 1.06480 1.23368 1.10354 1.74637 1.19304 1.02913 1.26675 1.20407 1.01802 0.91072 1.02736 1.20991 0.93601 0.97044 0.97681 1.20155 0.93505 0.94277 1.03551 1.21306 0.92413 0.95717 0.97599 1.21555 1.04724 0.86228 1.01700 1.31099 0.80317 0.60669 1.02393 1.93484 1.20236 1.25470 1.99989 1.94950 1.18354 1.26761 1.97311 1.20717 0.92683 0.84237 1.01873 1.23179 0.86783 0.97772 1.00342 1.21156 1.02399 0.87488 0.94610 0.75576 0.85520 0.84601 0.91061 0.91063 0.84692 0.83979 0.81718 0.80832 0.80755 0.90391 0.90445 0.80583 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 123. 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 -0.50 -5.54 13.77 5.33 0.07 -5.47 16 2 C 0.56 4.04 7.62 -12.23 -0.09 3.95 16 3 N -0.66 -4.10 5.28 -10.63 -0.06 -4.15 16 4 C 0.08 0.78 6.30 -83.65 -0.53 0.26 16 5 C -0.09 -0.92 9.96 -39.40 -0.39 -1.31 16 6 C -0.20 -2.53 9.03 -39.46 -0.36 -2.89 16 7 C 0.14 2.31 6.69 -39.22 -0.26 2.05 16 8 O -0.30 -6.25 10.12 -19.64 -0.20 -6.45 16 9 C 0.18 3.81 5.36 36.01 0.19 4.00 16 10 C 0.04 1.18 7.99 -156.73 -1.25 -0.07 16 11 N -0.37 -11.12 12.43 32.44 0.40 -10.71 16 12 N -0.19 -6.01 13.47 60.35 0.81 -5.20 16 13 N -0.19 -6.01 13.47 60.35 0.81 -5.20 16 14 N -0.37 -11.09 12.43 32.44 0.40 -10.69 16 15 C -0.14 -2.03 9.98 -39.46 -0.39 -2.43 16 16 C -0.07 -0.90 8.69 -39.40 -0.34 -1.24 16 17 C -0.11 -0.48 5.88 -104.90 -0.62 -1.10 16 18 C -0.05 -0.09 9.53 -39.20 -0.37 -0.46 16 19 C -0.12 -0.37 10.08 -39.37 -0.40 -0.76 16 20 C 0.27 1.74 10.27 -38.81 -0.40 1.34 16 21 O -0.56 -6.66 18.54 -56.58 -1.05 -7.71 16 22 O -0.43 -5.26 15.05 -56.58 -0.85 -6.11 16 23 C 0.09 0.63 7.74 35.93 0.28 0.91 16 24 C -0.08 -0.45 6.30 -104.38 -0.66 -1.11 16 25 C -0.04 -0.17 9.58 -39.23 -0.38 -0.55 16 26 H 0.41 0.90 6.86 -40.82 -0.28 0.62 16 27 H 0.13 0.82 8.06 -52.48 -0.42 0.40 16 28 H 0.14 1.60 6.29 -52.48 -0.33 1.27 16 29 H 0.07 1.30 7.66 -51.93 -0.40 0.90 16 30 H 0.07 1.32 7.66 -51.93 -0.40 0.92 16 31 H 0.14 1.91 8.06 -52.49 -0.42 1.48 16 32 H 0.14 1.69 6.22 -52.49 -0.33 1.37 16 33 H 0.17 -0.28 6.40 -52.48 -0.34 -0.62 16 34 H 0.17 0.19 8.06 -52.49 -0.42 -0.23 16 35 H 0.36 3.21 9.30 45.56 0.42 3.63 16 36 H 0.08 0.46 8.14 -51.92 -0.42 0.04 16 37 H 0.08 0.46 8.14 -51.93 -0.42 0.04 16 38 H 0.18 0.71 7.64 -52.49 -0.40 0.31 16 LS Contribution 344.03 15.07 5.18 5.18 Total: -1.00 -41.20 344.03 -4.59 -45.79 By element: Atomic # 1 Polarization: 14.28 SS G_CDS: -4.16 Total: 10.12 kcal Atomic # 6 Polarization: 6.55 SS G_CDS: -5.97 Total: 0.59 kcal Atomic # 7 Polarization: -38.33 SS G_CDS: 2.38 Total: -35.95 kcal Atomic # 8 Polarization: -23.71 SS G_CDS: -2.03 Total: -25.73 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -41.20 -4.59 -45.79 kcal The number of atoms in the molecule is 38 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. REAL300019710646.mol2 39 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 215.587 kcal (2) G-P(sol) polarization free energy of solvation -41.196 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 174.390 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.789 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.798 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.11 seconds