imazosulfuron_CONF183_gas

Title:	imazosulfuron_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427236
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF183_gas
Cl	1.147121	1.572790	-2.525791
S	1.450525	1.475886	0.928471
O	2.116310	1.356229	2.201926
O	1.055359	2.758991	0.401418
O	0.899166	-1.387095	1.532116
O	-3.736957	2.230102	-0.653521
O	-5.699406	-1.919306	0.054201
N	3.426038	-0.250050	-0.019350
N	3.172963	-0.097243	-2.242602
N	0.012375	0.625557	0.954933
N	-1.313526	-1.274902	1.092205
N	-2.518520	0.517603	0.233635
N	-3.504870	-1.597103	0.582494
C	2.399534	0.642405	-0.259296
C	3.866300	-0.662427	-1.262139
C	2.289699	0.680057	-1.638807
C	3.970533	-0.726477	1.134676
C	4.926673	-1.577527	-1.345117
C	4.995010	-1.614486	1.057661
C	5.486085	-2.046080	-0.193015
C	-0.051372	-0.713632	1.218026
C	-2.492875	-0.748711	0.616263
C	-3.670404	0.978841	-0.243067
C	-4.649265	-1.121114	0.113962
C	-4.804829	0.188336	-0.327629
C	-2.566275	3.035608	-0.595946
C	-5.555241	-3.262790	0.487654
H	3.551597	-0.373559	2.060613
H	5.261548	-1.882842	-2.325462
H	-0.829679	1.086209	0.592349
H	5.422165	-1.987944	1.976192
H	6.303222	-2.752635	-0.233137
H	-1.351893	-2.256638	1.321978
H	-5.740857	0.560873	-0.714082
H	-2.853198	3.998844	-1.007831
H	-1.752548	2.619666	-1.191802
H	-2.218750	3.176785	0.428373
H	-4.811684	-3.800197	-0.101646
H	-6.530064	-3.721875	0.346863
H	-5.274063	-3.321088	1.539500

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.699764
S2	C14	1.733811
S2	N10	1.670938
S2	O4	1.442324
S2	O3	1.441969
O5	C21	1.206535
O6	C26	1.422199
O6	C23	1.318543
O7	C27	1.419019
O7	C24	1.320408
N8	C15	1.381452
N8	C14	1.381217
N8	C17	1.362070
N9	C15	1.327199
N9	C16	1.322467
N10	C21	1.366276
N10	H30	1.026023
N11	C21	1.387043
N11	C22	1.376322
N11	H33	1.008996
N12	C23	1.329219
N12	C22	1.323107
N13	C24	1.325039
N13	C22	1.321001
C14	C16	1.384389
C15	C18	1.403098
C17	C19	1.357956
C17	H28	1.075834
C18	C20	1.363753
C18	H29	1.080016
C19	C20	1.411247
C19	H31	1.079644
C20	H32	1.080991
C23	C25	1.385269
C24	C25	1.390634
C25	H34	1.079017
C26	H36	1.090965
C26	H37	1.090841
C26	H35	1.086185
C27	H38	1.090393
C27	H40	1.090339
C27	H39	1.086674

Total SCF energy

	Value	Units
Total Energy	-2104.50258089	Eh
Nuclear Repulsion	2951.70264842	Eh
Electronic Energy	-5056.20522931	Eh
One Electron Energy	-8756.94667600	Eh
Two Electron Energy	3700.74144669	Eh
Potential Energy	-4202.61224663	Eh
Kinetic Energy	2098.10966574	Eh
Virial Ratio	2.00304699
Dispersion correction	-0.022063014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.61515	11.73845	-0.87670
y	-11.04571	9.51115	-1.53456
z	6.12772	-5.97864	0.14908
μ [Debye]			4.50816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50258089	Eh
Final Single Point Energy	-2104.5246439
Nuclear Repulsion	2951.70264842	Eh
Dispersion correction	-0.022063014	Eh

Report data

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