bensulfuron_CONF461_octanol

Title:	bensulfuron_CONF461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427460
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF461_octanol
S	2.248914	-1.649502	0.647625
O	2.870552	-2.912642	0.978982
O	2.749151	-0.419165	1.236677
O	2.630524	2.523125	-0.103654
O	3.814094	1.043080	-1.279482
O	0.056651	-3.672228	0.206805
O	-5.050370	0.667345	-0.242096
O	-1.163328	2.306192	1.688219
N	0.638897	-1.653271	1.090479
N	-1.571609	-2.156003	0.589775
N	-3.317460	-0.751657	0.196594
N	-1.345031	0.083414	1.183571
C	2.203496	-1.475364	-1.148418
C	1.224791	-0.417002	-1.556225
C	1.431357	0.953517	-1.342124
C	0.002943	-0.834870	-2.073631
C	0.405907	1.855767	-1.614927
C	-1.004346	0.071453	-2.369153
C	-0.806379	1.420500	-2.127774
C	2.754414	1.480743	-0.904503
C	-0.259361	-2.572533	0.603823
C	-2.092480	-0.878818	0.670376
C	-3.830407	0.470186	0.223339
C	-1.868791	1.305702	1.196729
C	-3.139894	1.570993	0.715695
C	3.828698	3.142312	0.362464
C	-5.768882	-0.439614	-0.779186
C	0.095164	2.036117	2.299139
H	1.923874	-2.450676	-1.546507
H	3.234558	-1.279014	-1.441235
H	-0.163632	-1.889744	-2.254901
H	0.243974	-0.737525	1.351485
H	0.555649	2.913928	-1.449805
H	-1.940000	-0.281517	-2.781671
H	-1.587873	2.136539	-2.343860
H	-2.215784	-2.848187	0.228989
H	-3.565789	2.563522	0.730034
H	4.430304	3.525150	-0.461441
H	3.510345	3.970706	0.988825
H	4.425344	2.450833	0.957137
H	-5.255261	-0.876806	-1.635847
H	-5.939627	-1.213466	-0.030450
H	-6.725447	-0.037832	-1.103077
H	0.472409	2.999103	2.633398
H	-0.013645	1.378017	3.162070
H	0.808209	1.604401	1.599175

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.805037
S1	N9	1.669817
S1	O3	1.452910
S1	O2	1.446290
O4	C26	1.426983
O4	C20	1.320329
O5	C20	1.206267
O6	C21	1.211122
O7	C27	1.424810
O7	C23	1.320534
O8	C28	1.424769
O8	C24	1.319174
N9	C21	1.374316
N9	H32	1.030863
N10	C22	1.381667
N10	C21	1.376840
N10	H36	1.012051
N11	C23	1.325417
N11	C22	1.319551
N12	C24	1.329844
N12	C22	1.322097
C13	C14	1.498099
C13	H29	1.089907
C13	H30	1.089671
C14	C15	1.402438
C14	C16	1.391127
C15	C20	1.489953
C15	C17	1.392848
C16	C18	1.386862
C16	H31	1.083220
C17	C19	1.386401
C17	H33	1.081385
C18	C19	1.384696
C18	H34	1.081761
C19	H35	1.081729
C23	C25	1.389604
C24	C25	1.384730
C25	H37	1.080142
C26	H40	1.089847
C26	H38	1.089639
C26	H39	1.086238
C27	H41	1.090326
C27	H42	1.090232
C27	H43	1.086900
C28	H45	1.090681
C28	H46	1.088467
C28	H44	1.086915

Solvation input


CPCM Dielectric	-0.04370733Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52993177	Eh
Nuclear Repulsion	3172.89520614	Eh
Electronic Energy	-4937.42513792	Eh
One Electron Energy	-8728.53079688	Eh
Two Electron Energy	3791.10565896	Eh
Potential Energy	-3522.67125538	Eh
Kinetic Energy	1758.14132360	Eh
Virial Ratio	2.00363373
Dispersion correction	-0.033628498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26292	3.73401	-3.52891
y	11.97812	-9.30157	2.67655
z	-3.39076	2.42213	-0.96864
μ [Debye]			11.52401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52993177	Eh
Final Single Point Energy	-1764.56356027
CPCM Dielectric	-0.04370733	Eh
Nuclear Repulsion	3172.89520614	Eh
Dispersion correction	-0.033628498	Eh

Report data

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