sulfometuron_CONF182_gas

Title:	sulfometuron_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426307
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF182_gas
S	-1.386928	-0.080680	-1.721949
O	-1.209061	-1.515126	-1.792718
O	-1.857695	0.669912	-2.856606
O	-2.149742	-2.840269	1.153543
O	-0.459764	2.707152	-1.158750
O	-0.334406	-1.537815	1.053959
N	0.101814	0.496607	-1.243353
N	1.610578	2.103262	-0.503374
N	3.683369	1.906551	0.413856
N	2.480724	-0.031202	-0.206848
C	-2.452652	0.275561	-0.341341
C	-2.494694	-0.571657	0.765073
C	-3.306176	1.361530	-0.444200
C	-3.427814	-0.317287	1.761160
C	-4.211380	1.618151	0.573838
C	-4.275226	0.776684	1.671001
C	0.339659	1.821972	-0.989026
C	-1.522344	-1.688732	0.976702
C	2.627984	1.276586	-0.089427
C	4.674636	1.146653	0.851596
C	3.461875	-0.805642	0.249293
C	4.600721	-0.244257	0.798339
C	5.884309	1.841318	1.388623
C	3.251870	-2.278259	0.133209
C	-1.333569	-3.983491	1.377686
H	-3.264889	1.998398	-1.315604
H	-3.488115	-0.972195	2.620062
H	-4.871662	2.471225	0.499884
H	-4.989452	0.966057	2.461015
H	1.778114	3.086086	-0.348447
H	5.405015	-0.861345	1.172905
H	6.341536	1.280629	2.202560
H	6.633964	1.945372	0.601756
H	5.630974	2.839203	1.738101
H	3.211301	-2.570452	-0.916978
H	4.045994	-2.842825	0.616966
H	2.294643	-2.549846	0.578154
H	-0.751724	-3.888692	2.295034
H	-0.654573	-4.151676	0.541985
H	-2.016114	-4.823843	1.465085
H	0.802023	-0.186201	-0.924557

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	C11	1.780099
S1	N7	1.666933
S1	O2	1.447163
S1	O3	1.439603
O4	C25	1.422440
O4	C18	1.323230
O5	C17	1.204752
O6	C18	1.199976
N7	C17	1.370345
N7	H41	1.028664
N8	C17	1.389323
N8	C19	1.374722
N8	H30	1.008967
N9	C19	1.328152
N9	C20	1.323507
N10	C21	1.330594
N10	C19	1.321281
C11	C12	1.394166
C11	C13	1.385067
C12	C18	1.496031
C12	C14	1.388383
C13	C15	1.386236
C13	H26	1.080116
C14	C16	1.386726
C14	H27	1.081782
C15	C16	1.384164
C15	H28	1.081285
C16	H29	1.081713
C20	C23	1.494746
C20	C22	1.393890
C21	C24	1.492038
C21	C22	1.383320
C22	H31	1.080734
C23	H33	1.091774
C23	H32	1.089001
C23	H34	1.087239
C24	H35	1.090832
C24	H37	1.089963
C24	H36	1.087837
C25	H38	1.090439
C25	H39	1.089825
C25	H40	1.086139

Total SCF energy

	Value	Units
Total Energy	-1574.72206338	Eh
Nuclear Repulsion	2492.76533067	Eh
Electronic Energy	-4067.48739405	Eh
One Electron Energy	-7111.53540579	Eh
Two Electron Energy	3044.04801174	Eh
Potential Energy	-3143.84760644	Eh
Kinetic Energy	1569.12554306	Eh
Virial Ratio	2.00356665
Dispersion correction	-0.021560676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.78482	-13.52185	1.26297
y	-8.35007	7.42077	-0.92930
z	13.14550	-10.80939	2.33611
μ [Debye]			7.15149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72206338	Eh
Final Single Point Energy	-1574.74362406
Nuclear Repulsion	2492.76533067	Eh
Dispersion correction	-0.021560676	Eh

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