nicosulfuron_CONF15_water

Title:	nicosulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428710
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_water
S	0.015551	-3.030324	-0.117040
O	-0.689732	-3.493632	-1.312567
O	-1.240926	-2.317819	0.750426
O	-0.392066	1.328794	0.994900
O	2.304223	-1.704318	1.088260
O	-0.793266	1.229386	-3.496040
O	2.005162	4.449528	-1.663596
N	-2.485122	0.546369	0.629139
N	0.798297	-1.632559	-0.605922
N	-0.603163	-2.791239	2.897219
N	2.271740	0.126420	-0.236349
N	0.747572	0.647266	-1.911383
N	2.160125	2.279949	-0.960800
C	-0.940792	-1.880907	2.013222
C	-1.031619	-0.518186	2.275282
C	-1.287277	0.520684	1.226064
C	-0.727188	-0.109671	3.567460
C	-0.380307	-1.055810	4.516632
C	-0.326941	-2.383887	4.131226
C	-3.592741	-0.325681	0.957969
C	-2.769518	1.515940	-0.409177
C	1.813095	-1.107642	0.149570
C	1.684642	1.054495	-1.072654
C	0.177631	1.578597	-2.666370
C	1.591948	3.194814	-1.732577
C	0.562217	2.906927	-2.621153
C	-1.201588	-0.134744	-3.544263
C	3.039600	4.788179	-0.742477
H	-0.766227	0.939658	3.828491
H	0.403483	-1.039870	-1.352067
H	-0.054147	-3.153124	4.842015
H	-3.772066	-1.058708	0.170799
H	-3.434930	-0.848099	1.896620
H	-4.496299	0.273761	1.072039
H	-1.886169	2.096198	-0.652497
H	-3.552131	2.202694	-0.082311
H	-3.124550	1.010434	-1.308646
H	2.997689	0.497074	0.362345
H	0.099045	3.664792	-3.235518
H	-0.392898	-0.787333	-3.873394
H	-2.007624	-0.176463	-4.271047
H	-1.583838	-0.481454	-2.582512
H	3.968162	4.265234	-0.968253
H	2.748270	4.578556	0.286119
H	3.195318	5.857017	-0.858278
H	-0.147496	-0.770499	5.532146

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	1.684902
S1	N9	1.674946
S1	O2	1.463340
O3	C14	1.369535
O4	C16	1.227958
O5	C22	1.215882
O6	C27	1.424747
O6	C24	1.323987
O7	C28	1.425906
O7	C25	1.322804
N8	C21	1.448810
N8	C20	1.447557
N8	C16	1.338586
N9	C22	1.369716
N9	H30	1.031451
N10	C19	1.328536
N10	C14	1.313068
N11	C23	1.380367
N11	C22	1.371932
N11	H38	1.011346
N12	C24	1.327485
N12	C23	1.321893
N13	C25	1.324931
N13	C23	1.319217
C14	C15	1.390659
C15	C16	1.498489
C15	C17	1.388988
C17	C18	1.384353
C17	H29	1.082013
C18	C19	1.383898
C18	H46	1.080219
C19	H31	1.082295
C20	H32	1.090469
C20	H34	1.090303
C20	H33	1.085767
C21	H36	1.091309
C21	H37	1.091159
C21	H35	1.084532
C24	C26	1.383623
C25	C26	1.390249
C26	H39	1.079969
C27	H42	1.091461
C27	H40	1.090036
C27	H41	1.086117
C28	H44	1.089415
C28	H43	1.089346
C28	H45	1.086311

Solvation input


CPCM Dielectric	-0.04905370Eh
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	-1760.68069853	Eh
Nuclear Repulsion	3122.32622293	Eh
Electronic Energy	-4883.00692146	Eh
One Electron Energy	-8623.41225175	Eh
Two Electron Energy	3740.40533029	Eh
Potential Energy	-3515.11581582	Eh
Kinetic Energy	1754.43511728	Eh
Virial Ratio	2.00355988
Dispersion correction	-0.030306623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35203	9.86309	-1.48894
y	16.21464	-13.48898	2.72567
z	-1.45488	1.95777	0.50289
μ [Debye]			7.99723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68069853	Eh
Final Single Point Energy	-1760.71100515
CPCM Dielectric	-0.0490537	Eh
Nuclear Repulsion	3122.32622293	Eh
Dispersion correction	-0.030306623	Eh

Report data

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