nicosulfuron_CONF115_gas

Title:	nicosulfuron_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428774
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_CONF115_gas
S	0.024616	-2.760522	-0.086409
O	-0.563265	-3.312214	-1.296177
O	-1.284798	-1.798734	0.468135
O	-3.410132	1.132802	0.565894
O	2.792519	-2.124875	0.658033
O	-0.388865	2.174897	-2.691340
O	3.768799	4.074442	-1.896736
N	-4.227591	-0.959098	0.864674
N	0.979263	-1.453356	-0.544104
N	-0.049132	-1.303718	2.324640
N	2.853887	-0.094830	-0.324176
N	1.194454	1.015487	-1.520938
N	3.307105	1.985644	-1.105947
C	-1.143244	-1.125458	1.623421
C	-2.178593	-0.260281	1.988577
C	-3.330601	0.029484	1.072744
C	-1.999825	0.460008	3.155335
C	-0.857851	0.263737	3.922269
C	0.089295	-0.629548	3.459905
C	-4.184939	-2.256750	1.493150
C	-5.278517	-0.783793	-0.110406
C	2.231383	-1.296958	-0.012126
C	2.418267	1.010518	-1.016178
C	0.822561	2.110978	-2.177017
C	2.924533	3.065241	-1.770428
C	1.666639	3.197256	-2.345332
C	-1.304010	1.115675	-2.443158
C	5.054164	3.958513	-1.309023
H	-2.753655	1.173214	3.462914
H	0.594550	-0.687919	-1.110173
H	1.002909	-0.813880	4.011932
H	-3.849723	-3.029614	0.798427
H	-3.528230	-2.259380	2.358495
H	-5.184221	-2.523066	1.842369
H	-5.220409	0.206885	-0.548680
H	-6.258412	-0.902388	0.357139
H	-5.187924	-1.528625	-0.904624
H	3.793005	-0.018416	0.036128
H	1.363239	4.085213	-2.877852
H	-0.950596	0.168890	-2.855235
H	-2.222956	1.400084	-2.947741
H	-1.510668	1.001197	-1.379137
H	5.566713	4.888504	-1.540037
H	5.615982	3.121176	-1.723770
H	4.995441	3.835132	-0.227175
H	-0.702752	0.803154	4.845351

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	1.716718
S1	N9	1.682117
S1	O2	1.453790
O3	C14	1.344628
O4	C16	1.216771
O5	C22	1.203924
O6	C27	1.421631
O6	C24	1.317637
O7	C28	1.418101
O7	C25	1.321827
N8	C21	1.444285
N8	C20	1.442464
N8	C16	1.350992
N9	C22	1.369403
N9	H30	1.026807
N10	C19	1.327589
N10	C14	1.311703
N11	C22	1.389244
N11	C23	1.374928
N11	H38	1.008762
N12	C24	1.329979
N12	C23	1.323830
N13	C25	1.324170
N13	C23	1.322483
C14	C15	1.397790
C15	C16	1.499945
C15	C17	1.382786
C17	C18	1.389538
C17	H29	1.082371
C18	C19	1.381602
C18	H46	1.080327
C19	H31	1.083237
C20	H32	1.091938
C20	H34	1.091532
C20	H33	1.086322
C21	H37	1.092595
C21	H36	1.092180
C21	H35	1.084852
C24	C26	1.385928
C25	C26	1.389331
C26	H39	1.078933
C27	H40	1.091380
C27	H42	1.089933
C27	H41	1.086257
C28	H45	1.090443
C28	H44	1.090315
C28	H43	1.086719

Total SCF energy

	Value	Units
Total Energy	-1760.65505377	Eh
Nuclear Repulsion	2987.82055874	Eh
Electronic Energy	-4748.47561251	Eh
One Electron Energy	-8352.75441450	Eh
Two Electron Energy	3604.27880199	Eh
Potential Energy	-3515.16612153	Eh
Kinetic Energy	1754.51106776	Eh
Virial Ratio	2.00350182
Dispersion correction	-0.025120356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37752	12.96196	-0.41556
y	7.70624	-6.65126	1.05499
z	1.68957	-0.85289	0.83668
μ [Debye]			3.58180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65505377	Eh
Final Single Point Energy	-1760.68017412
Nuclear Repulsion	2987.82055874	Eh
Dispersion correction	-0.025120356	Eh

Report data

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