bensulfuron_CONF510_gas

Title:	bensulfuron_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427484
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_CONF510_gas
S	1.586558	-2.066165	-0.645937
O	1.073289	-1.674197	-1.946055
O	2.005048	-3.417200	-0.380638
O	1.721278	0.915294	-3.667680
O	3.582154	-0.074109	-2.929114
O	1.261783	-2.205175	2.381511
O	-2.870299	1.000724	-1.061080
O	-4.705563	0.916864	3.205909
N	0.339602	-1.616219	0.377917
N	-0.773833	-1.229165	2.374593
N	-1.830875	-0.138608	0.618029
N	-2.739083	-0.162835	2.794829
C	2.919929	-0.946326	-0.176755
C	2.455301	0.475703	-0.214084
C	2.232746	1.173715	-1.407135
C	2.142228	1.095806	0.991097
C	1.705775	2.461167	-1.363531
C	1.633983	2.383891	1.028975
C	1.412787	3.069096	-0.153823
C	2.598038	0.583739	-2.727507
C	0.360295	-1.726322	1.739995
C	-1.824747	-0.482419	1.895253
C	-2.841815	0.614360	0.198988
C	-3.751865	0.572056	2.359090
C	-3.866351	1.009890	1.044021
C	1.951133	0.376430	-4.964185
C	-1.782407	0.650022	-1.910040
C	-4.614047	0.469914	4.549162
H	3.730103	-1.160162	-0.873086
H	3.228665	-1.248346	0.823845
H	2.301854	0.556045	1.916485
H	-0.417494	-1.060394	-0.033941
H	1.529993	3.000282	-2.284256
H	1.408722	2.846799	1.980374
H	1.015259	4.074986	-0.138420
H	-0.791399	-1.394429	3.369620
H	-4.692710	1.616332	0.706985
H	2.894201	0.726139	-5.384863
H	1.956246	-0.712853	-4.939475
H	1.127209	0.723486	-5.581791
H	-1.694987	-0.429254	-2.040361
H	-2.003787	1.105375	-2.871154
H	-0.834069	1.040555	-1.538979
H	-5.493657	0.865688	5.049808
H	-4.617355	-0.618441	4.614932
H	-3.716134	0.844808	5.041072

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	1.803344
S1	N9	1.675001
S1	O2	1.451686
S1	O3	1.439032
O4	C26	1.422720
O4	C20	1.327615
O5	C20	1.200789
O6	C21	1.205622
O7	C27	1.423810
O7	C23	1.318279
O8	C28	1.418615
O8	C24	1.321187
N9	C21	1.366677
N9	H32	1.025555
N10	C21	1.391447
N10	C22	1.375433
N10	H36	1.008811
N11	C23	1.328366
N11	C22	1.322704
N12	C24	1.325013
N12	C22	1.321885
C13	C14	1.496476
C13	H30	1.089832
C13	H29	1.089488
C14	C15	1.400044
C14	C16	1.391044
C15	C20	1.491607
C15	C17	1.391809
C16	C18	1.385248
C16	H31	1.083128
C17	C19	1.385212
C17	H33	1.081332
C18	C19	1.384718
C18	H34	1.081752
C19	H35	1.081703
C23	C25	1.385712
C24	C25	1.390760
C25	H37	1.078997
C26	H38	1.090249
C26	H39	1.089575
C26	H40	1.086617
C27	H43	1.090664
C27	H41	1.090625
C27	H42	1.086322
C28	H45	1.090345
C28	H46	1.090307
C28	H44	1.086737

Total SCF energy

	Value	Units
Total Energy	-1764.50698914	Eh
Nuclear Repulsion	3063.09691945	Eh
Electronic Energy	-4827.60390859	Eh
One Electron Energy	-8508.69589201	Eh
Two Electron Energy	3681.09198342	Eh
Potential Energy	-3522.69977492	Eh
Kinetic Energy	1758.19278579	Eh
Virial Ratio	2.00359130
Dispersion correction	-0.028819369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52397	3.90023	-1.62375
y	11.35034	-9.03869	2.31165
z	-2.21717	2.74608	0.52891
μ [Debye]			7.30519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50698914	Eh
Final Single Point Energy	-1764.53580851
Nuclear Repulsion	3063.09691945	Eh
Dispersion correction	-0.028819369	Eh

Report data

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