bensulfuron_CONF524_gas

Title:	bensulfuron_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427471
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_CONF524_gas
S	0.470791	-0.946283	-1.212153
O	0.196555	0.352040	-1.799704
O	0.167039	-2.158981	-1.929629
O	2.631909	2.680045	-2.629378
O	2.673144	1.859234	-0.559640
O	0.180255	-2.934219	1.069232
O	-3.127573	2.413367	1.117734
O	-4.886326	-0.115892	4.593532
N	-0.376268	-0.887351	0.233696
N	-1.457885	-1.766002	2.091734
N	-2.283664	0.344772	1.577785
N	-3.169669	-0.945268	3.342812
C	2.187243	-1.009121	-0.673090
C	3.066150	-0.796732	-1.867814
C	3.342165	0.471607	-2.395729
C	3.559264	-1.919777	-2.521187
C	4.125475	0.578472	-3.541813
C	4.349775	-1.803628	-3.652033
C	4.638300	-0.548743	-4.160775
C	2.841208	1.714818	-1.741765
C	-0.494156	-1.936473	1.103558
C	-2.337724	-0.738351	2.336527
C	-3.148743	1.315613	1.849655
C	-4.026525	0.030945	3.601708
C	-4.071838	1.217537	2.877395
C	2.139265	3.912665	-2.126818
C	-2.176781	2.518458	0.066098
C	-4.862768	-1.323744	5.337627
H	2.329266	-1.998286	-0.239176
H	2.317065	-0.252275	0.095151
H	3.315389	-2.901001	-2.134883
H	-0.981572	-0.073619	0.384174
H	4.342868	1.552901	-3.955377
H	4.730972	-2.692062	-4.137286
H	5.253739	-0.444292	-5.044152
H	-1.535088	-2.547293	2.725369
H	-4.775724	2.004385	3.100139
H	2.027491	4.563321	-2.989940
H	1.170897	3.782057	-1.643050
H	2.829411	4.366043	-1.414578
H	-2.312100	1.744608	-0.690414
H	-2.350047	3.490675	-0.386967
H	-1.151323	2.473794	0.436564
H	-5.069380	-2.190248	4.708933
H	-3.903883	-1.475036	5.833997
H	-5.645768	-1.222596	6.084362

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	1.800207
S1	N9	1.676741
S1	O2	1.451229
S1	O3	1.441414
O4	C26	1.419372
O4	C20	1.327903
O5	C20	1.202714
O6	C21	1.204784
O7	C27	1.421615
O7	C23	1.319553
O8	C28	1.418851
O8	C24	1.320808
N9	C21	1.367923
N9	H32	1.025279
N10	C21	1.390800
N10	C22	1.374812
N10	H36	1.008895
N11	C23	1.328460
N11	C22	1.323543
N12	C24	1.324470
N12	C22	1.321952
C13	C14	1.498316
C13	H29	1.089449
C13	H30	1.086215
C14	C15	1.401272
C14	C16	1.389708
C15	C20	1.491375
C15	C17	1.392301
C16	C18	1.384634
C16	H31	1.082361
C17	C19	1.384456
C17	H33	1.080651
C18	C19	1.384486
C18	H34	1.081710
C19	H35	1.081679
C23	C25	1.384909
C24	C25	1.390929
C25	H37	1.078981
C26	H40	1.090476
C26	H39	1.090333
C26	H38	1.086658
C27	H43	1.091240
C27	H41	1.090626
C27	H42	1.086506
C28	H44	1.090309
C28	H45	1.090290
C28	H46	1.086707

Total SCF energy

	Value	Units
Total Energy	-1764.50689997	Eh
Nuclear Repulsion	2914.27518592	Eh
Electronic Energy	-4678.78208589	Eh
One Electron Energy	-8211.80232787	Eh
Two Electron Energy	3533.02024198	Eh
Potential Energy	-3522.70126817	Eh
Kinetic Energy	1758.19436819	Eh
Virial Ratio	2.00359035
Dispersion correction	-0.024069798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93989	-1.15130	-0.21140
y	8.29179	-7.25237	1.03943
z	0.96724	-0.17262	0.79462
μ [Debye]			3.36874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50689997	Eh
Final Single Point Energy	-1764.53096977
Nuclear Repulsion	2914.27518592	Eh
Dispersion correction	-0.024069798	Eh

Report data

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