nicosulfuron_CONF135_water

Title:	nicosulfuron_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428712
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_CONF135_water
S	0.088769	-2.817552	-0.006912
O	-0.496737	-3.315315	-1.252048
O	-1.246262	-2.003373	0.632435
O	-2.816054	1.292827	0.655571
O	2.767208	-1.995052	0.853382
O	-0.466870	1.847157	-2.929319
O	3.505833	4.088059	-2.077095
N	-4.007911	-0.631123	0.753356
N	0.956280	-1.441638	-0.404743
N	-0.125833	-1.741629	2.614801
N	2.760530	0.001448	-0.198308
N	1.110507	0.909444	-1.563680
N	3.133760	2.042307	-1.126393
C	-1.101362	-1.366214	1.823247
C	-2.006411	-0.347450	2.111268
C	-2.988775	0.161422	1.103386
C	-1.842281	0.303693	3.323040
C	-0.830387	-0.094271	4.185357
C	0.006942	-1.115669	3.782061
C	-4.266650	-1.937144	1.320880
C	-4.907845	-0.246643	-0.314685
C	2.190103	-1.204608	0.134336
C	2.301855	1.024782	-1.001484
C	0.715029	1.913956	-2.339506
C	2.724865	3.035433	-1.903422
C	1.498430	3.032980	-2.557448
C	-1.305409	0.721769	-2.679501
C	4.768766	4.132677	-1.416650
H	-2.504078	1.115815	3.593995
H	0.560785	-0.718751	-1.026286
H	0.821091	-1.447475	4.413325
H	-5.325792	-2.015638	1.566560
H	-4.023374	-2.733719	0.616913
H	-3.710249	-2.096532	2.239770
H	-5.931010	-0.175406	0.056084
H	-4.884935	-0.995534	-1.108010
H	-4.623678	0.711836	-0.734924
H	3.681018	0.146934	0.194758
H	1.177587	3.848861	-3.188108
H	-1.598980	0.668108	-1.630440
H	-0.835920	-0.213367	-2.986004
H	-2.194907	0.878186	-3.283181
H	5.218638	5.076525	-1.711417
H	5.416656	3.314473	-1.728936
H	4.657620	4.112367	-0.333084
H	-0.686732	0.388367	5.140744

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	1.689367
S1	N9	1.674510
S1	O2	1.463198
O3	C14	1.358308
O4	C16	1.229003
O5	C22	1.214446
O6	C27	1.425502
O6	C24	1.322583
O7	C28	1.425896
O7	C25	1.322155
N8	C21	1.448592
N8	C20	1.447315
N8	C16	1.337642
N9	C22	1.367153
N9	H30	1.032133
N10	C19	1.331147
N10	C14	1.311164
N11	C23	1.379379
N11	C22	1.374995
N11	H38	1.011417
N12	C24	1.329418
N12	C23	1.322376
N13	C25	1.325620
N13	C23	1.320237
C14	C15	1.392821
C15	C16	1.496601
C15	C17	1.385394
C17	C18	1.387766
C17	H29	1.082097
C18	C19	1.380949
C18	H46	1.079972
C19	H31	1.082325
C20	H33	1.090543
C20	H32	1.090093
C20	H34	1.085977
C21	H36	1.091204
C21	H35	1.090601
C21	H37	1.084451
C24	C26	1.383268
C25	C26	1.389928
C26	H39	1.079969
C27	H40	1.090684
C27	H41	1.090341
C27	H42	1.086325
C28	H45	1.089441
C28	H44	1.089377
C28	H43	1.086334

Solvation input


CPCM Dielectric	-0.05230310Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68105878	Eh
Nuclear Repulsion	2999.67997163	Eh
Electronic Energy	-4760.36103041	Eh
One Electron Energy	-8377.58068479	Eh
Two Electron Energy	3617.21965438	Eh
Potential Energy	-3515.11431172	Eh
Kinetic Energy	1754.43325294	Eh
Virial Ratio	2.00356115
Dispersion correction	-0.025432068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87367	12.87283	-1.00084
y	9.22959	-7.65556	1.57402
z	-0.05548	1.08211	1.02664
μ [Debye]			5.41183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68105878	Eh
Final Single Point Energy	-1760.70649085
CPCM Dielectric	-0.0523031	Eh
Nuclear Repulsion	2999.67997163	Eh
Dispersion correction	-0.025432068	Eh

Report data

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