nicosulfuron_CONF168_gas

Title:	nicosulfuron_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428757
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_CONF168_gas
S	-1.069200	0.084694	2.829139
O	0.137624	0.563938	3.495048
O	-0.841313	-1.542596	2.415065
O	-0.002256	-1.118577	-1.374301
O	-3.111298	0.422142	0.728717
O	0.462965	2.908789	-4.459940
O	2.800140	2.087779	-0.527988
N	-1.559110	-2.464512	-0.435889
N	-0.938552	0.765485	1.299335
N	1.290179	-2.147481	2.931767
N	-1.752620	1.445228	-0.762369
N	-0.649378	2.184412	-2.605800
N	0.537866	1.810799	-0.603951
C	0.388622	-1.944100	1.996936
C	0.623558	-2.139123	0.632339
C	-0.354010	-1.859532	-0.471449
C	1.909552	-2.521265	0.269044
C	2.865029	-2.737785	1.245848
C	2.498246	-2.544227	2.568272
C	-1.950243	-3.504005	0.486138
C	-2.555006	-2.139513	-1.432399
C	-2.009713	0.834914	0.452172
C	-0.559787	1.822341	-1.339422
C	0.484865	2.536023	-3.191181
C	1.671024	2.134807	-1.211930
C	1.712538	2.527159	-2.539650
C	-0.777486	2.887244	-5.146106
C	2.770945	1.579132	0.798234
H	2.149919	-2.648274	-0.778278
H	-0.031777	1.118897	0.962229
H	3.206773	-2.712142	3.371163
H	-1.100968	-3.895489	1.037907
H	-2.697617	-3.149559	1.196777
H	-2.380003	-4.335148	-0.077092
H	-3.482715	-1.838081	-0.944444
H	-2.759851	-3.005058	-2.067388
H	-2.206829	-1.327986	-2.062393
H	-2.546459	1.477739	-1.383458
H	2.632571	2.795963	-3.035022
H	-1.504161	3.562017	-4.692612
H	-1.206080	1.884963	-5.175211
H	-0.558858	3.217683	-6.158151
H	2.411022	0.548977	0.827773
H	2.157473	2.190026	1.461935
H	3.800160	1.605191	1.145516
H	3.867800	-3.050308	0.991087

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	1.694539
S1	N9	1.679537
S1	O2	1.459292
O3	C14	1.359698
O4	C16	1.219790
O5	C22	1.208448
O6	C27	1.417747
O6	C24	1.322567
O7	C28	1.420718
O7	C25	1.320943
N8	C21	1.445844
N8	C20	1.443490
N8	C16	1.348900
N9	C22	1.367440
N9	H30	1.029942
N10	C19	1.322483
N10	C14	1.314564
N11	C22	1.383362
N11	C23	1.377699
N11	H38	1.008459
N12	C24	1.323937
N12	C23	1.320165
N13	C25	1.326147
N13	C23	1.321322
C14	C15	1.398340
C15	C16	1.500719
C15	C17	1.389891
C17	C18	1.383461
C17	H29	1.082031
C18	C19	1.385929
C18	H46	1.080798
C19	H31	1.083900
C20	H34	1.092117
C20	H33	1.090508
C20	H32	1.085807
C21	H36	1.092859
C21	H35	1.090690
C21	H37	1.084756
C24	C26	1.389875
C25	C26	1.385101
C26	H39	1.078939
C27	H41	1.090462
C27	H40	1.090427
C27	H42	1.086841
C28	H43	1.091621
C28	H44	1.090889
C28	H45	1.086539

Total SCF energy

	Value	Units
Total Energy	-1760.65280230	Eh
Nuclear Repulsion	3136.21347953	Eh
Electronic Energy	-4896.86628183	Eh
One Electron Energy	-8649.89520650	Eh
Two Electron Energy	3753.02892467	Eh
Potential Energy	-3515.15081484	Eh
Kinetic Energy	1754.49801254	Eh
Virial Ratio	2.00350801
Dispersion correction	-0.031124170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00868	0.41806	0.42674
y	-7.43862	6.72241	-0.71621
z	-14.27896	12.76130	-1.51766
μ [Debye]			4.40132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6528023	Eh
Final Single Point Energy	-1760.68392647
Nuclear Repulsion	3136.21347953	Eh
Dispersion correction	-0.031124170	Eh

Report data

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