bensulfuron_CONF578_gas

Title:	bensulfuron_CONF578_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427463
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_CONF578_gas
S	0.656428	-0.738756	-0.779623
O	-0.219517	-1.696420	-1.424421
O	1.787625	-1.175939	0.002031
O	3.769999	0.940310	-0.885649
O	5.154373	-0.796865	-1.079165
O	1.054455	1.647956	1.085827
O	-4.406188	-1.482584	1.025171
O	-4.705802	1.410141	4.645050
N	-0.406208	0.150719	0.173648
N	-0.980877	1.429742	2.028206
N	-2.698044	-0.042504	1.490773
N	-2.840025	1.423301	3.334187
C	1.203786	0.464450	-1.998634
C	2.121805	-0.212827	-2.974494
C	3.469990	-0.504484	-2.722067
C	1.558619	-0.642996	-4.172472
C	4.205169	-1.201199	-3.677660
C	2.304993	-1.312773	-5.125755
C	3.637998	-1.592865	-4.876713
C	4.215059	-0.161189	-1.471728
C	-0.016994	1.095408	1.085944
C	-2.226496	0.904497	2.285289
C	-3.900519	-0.528631	1.782456
C	-4.040455	0.934398	3.608663
C	-4.644137	-0.067239	2.856042
C	4.325454	1.265829	0.383856
C	-3.636631	-1.977945	-0.062881
C	-4.099870	2.422787	5.433236
H	1.656050	1.291615	-1.460103
H	0.298545	0.812807	-2.496061
H	0.510054	-0.448688	-4.358467
H	-1.341157	-0.254655	0.294284
H	5.238465	-1.439647	-3.466997
H	1.841843	-1.624337	-6.052365
H	4.233480	-2.122645	-5.607940
H	-0.687801	2.148526	2.672835
H	-5.620409	-0.460300	3.094192
H	3.807311	2.160276	0.713399
H	4.150239	0.464902	1.100481
H	5.395692	1.458028	0.311060
H	-2.692900	-2.414563	0.265978
H	-4.244954	-2.751073	-0.523572
H	-3.427261	-1.202193	-0.800793
H	-3.901930	3.323783	4.851991
H	-4.814917	2.648289	6.219821
H	-3.164282	2.083159	5.878292

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	1.798136
S1	N9	1.681989
S1	O2	1.449194
S1	O3	1.442816
O4	C26	1.423424
O4	C20	1.324714
O5	C20	1.200209
O6	C21	1.205534
O7	C27	1.421780
O7	C23	1.318790
O8	C28	1.419099
O8	C24	1.320271
N9	C21	1.369748
N9	H32	1.026163
N10	C21	1.388779
N10	C22	1.376060
N10	H36	1.009005
N11	C23	1.329415
N11	C22	1.323036
N12	C24	1.324913
N12	C22	1.321273
C13	C14	1.501255
C13	H30	1.090068
C13	H29	1.085707
C14	C15	1.402279
C14	C16	1.391896
C15	C20	1.495435
C15	C17	1.392501
C16	C18	1.383627
C16	H31	1.082515
C17	C19	1.383045
C17	H33	1.081174
C18	C19	1.384693
C18	H34	1.081751
C19	H35	1.081646
C23	C25	1.385077
C24	C25	1.390736
C25	H37	1.079036
C26	H40	1.089793
C26	H39	1.088915
C26	H38	1.084945
C27	H43	1.090936
C27	H41	1.090602
C27	H42	1.086287
C28	H44	1.090330
C28	H46	1.090297
C28	H45	1.086674

Total SCF energy

	Value	Units
Total Energy	-1764.50546453	Eh
Nuclear Repulsion	2913.15448609	Eh
Electronic Energy	-4677.65995062	Eh
One Electron Energy	-8209.43060274	Eh
Two Electron Energy	3531.77065212	Eh
Potential Energy	-3522.69715453	Eh
Kinetic Energy	1758.19168999	Eh
Virial Ratio	2.00359106
Dispersion correction	-0.024867535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19345	1.04763	-2.14582
y	3.89499	-2.59240	1.30259
z	0.20706	-0.00903	0.19803
μ [Debye]			6.40034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50546453	Eh
Final Single Point Energy	-1764.53033207
Nuclear Repulsion	2913.15448609	Eh
Dispersion correction	-0.024867535	Eh

Report data

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