nicosulfuron_CONF15_gas

Title:	nicosulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428759
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF15_gas
S	-0.042163	-3.024408	-0.148897
O	-0.743705	-3.415018	-1.364423
O	-1.283787	-2.267438	0.738908
O	-0.419194	1.363391	1.050206
O	2.211980	-1.641109	1.186203
O	-0.753183	1.197488	-3.552643
O	2.022797	4.443813	-1.719388
N	-2.502468	0.568445	0.662050
N	0.789972	-1.632209	-0.588556
N	-0.599408	-2.800221	2.851726
N	2.198568	0.169358	-0.168985
N	0.719123	0.656620	-1.896168
N	2.127187	2.298536	-0.959552
C	-0.963918	-1.872169	1.997469
C	-1.037959	-0.512358	2.299212
C	-1.298108	0.548858	1.272493
C	-0.679019	-0.137360	3.585680
C	-0.306248	-1.106676	4.500917
C	-0.276994	-2.426099	4.079607
C	-3.606781	-0.304072	0.980637
C	-2.763132	1.529957	-0.383729
C	1.754167	-1.084064	0.219432
C	1.644302	1.072710	-1.045123
C	0.192293	1.567311	-2.703190
C	1.593696	3.194877	-1.771673
C	0.591009	2.892643	-2.688734
C	-1.152470	-0.164596	-3.574224
C	3.011128	4.773452	-0.755924
H	-0.684880	0.909546	3.859709
H	0.414514	-1.045499	-1.344983
H	0.021713	-3.217200	4.757102
H	-3.778175	-1.041242	0.194086
H	-3.443146	-0.832016	1.915364
H	-4.515410	0.290294	1.096294
H	-1.879663	2.129793	-0.575370
H	-3.580095	2.196609	-0.097519
H	-3.053671	1.021246	-1.305987
H	2.861713	0.575807	0.473746
H	0.163105	3.634627	-3.344962
H	-0.327099	-0.829925	-3.830771
H	-1.917564	-0.235120	-4.342632
H	-1.576617	-0.485575	-2.620578
H	3.938318	4.224615	-0.922460
H	2.666896	4.572941	0.258930
H	3.193276	5.838171	-0.875421
H	-0.027211	-0.845947	5.511737

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	O3	1.703770
S1	N9	1.680466
S1	O2	1.456791
O3	C14	1.357398
O4	C16	1.218756
O5	C22	1.206042
O6	C27	1.419566
O6	C24	1.323731
O7	C28	1.419057
O7	C25	1.321629
N8	C21	1.444335
N8	C20	1.443014
N8	C16	1.350373
N9	C22	1.372217
N9	H30	1.028289
N10	C19	1.323484
N10	C14	1.312975
N11	C22	1.385434
N11	C23	1.375090
N11	H38	1.008992
N12	C24	1.325968
N12	C23	1.324147
N13	C25	1.321961
N13	C23	1.320284
C14	C15	1.394854
C15	C16	1.499336
C15	C17	1.387250
C17	C18	1.384265
C17	H29	1.082191
C18	C19	1.385365
C18	H46	1.080555
C19	H31	1.083543
C20	H34	1.091904
C20	H32	1.091539
C20	H33	1.085917
C21	H36	1.092598
C21	H37	1.092593
C21	H35	1.084918
C24	C26	1.384084
C25	C26	1.392023
C26	H39	1.079017
C27	H42	1.091956
C27	H40	1.090741
C27	H41	1.086643
C28	H43	1.090247
C28	H44	1.090243
C28	H45	1.086777

Total SCF energy

	Value	Units
Total Energy	-1760.65259457	Eh
Nuclear Repulsion	3126.05369185	Eh
Electronic Energy	-4886.70628642	Eh
One Electron Energy	-8629.56848460	Eh
Two Electron Energy	3742.86219817	Eh
Potential Energy	-3515.16628134	Eh
Kinetic Energy	1754.51368676	Eh
Virial Ratio	2.00349892
Dispersion correction	-0.030449074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87337	10.09686	-0.77651
y	15.88379	-14.11576	1.76803
z	-1.42994	1.78931	0.35938
μ [Debye]			4.99258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65259457	Eh
Final Single Point Energy	-1760.68304365
Nuclear Repulsion	3126.05369185	Eh
Dispersion correction	-0.030449074	Eh

Report data

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