ethaboxam_CONF235_gas

Title:	ethaboxam_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF235_gas
S	-2.547458	-0.077932	1.140822
S	3.205231	1.528840	0.587156
O	0.083534	-1.035291	1.638893
N	1.104535	-0.569666	-0.320682
N	-2.999926	0.762352	-1.251295
N	-4.849888	0.887847	0.156319
N	2.987881	-3.225524	-1.279623
C	-1.696918	0.396581	-1.220863
C	-1.246018	-0.083384	-0.015439
C	-0.936368	0.506801	-2.508775
C	2.382790	-1.079423	0.093609
C	-3.567194	0.579650	-0.087208
C	0.014078	-0.602051	0.503699
C	3.468338	-0.048498	-0.046643
C	-0.807369	-0.837787	-3.225693
C	-5.529059	0.576931	1.390585
C	4.708319	-0.165673	-0.594369
C	-6.922254	1.174756	1.401630
C	5.460959	1.034813	-0.496406
C	2.729160	-2.288432	-0.667525
C	4.772471	2.031239	0.119568
H	-1.482392	1.203167	-3.144788
H	0.044210	0.966713	-2.354812
H	2.275959	-1.373728	1.142851
H	1.040511	-0.187083	-1.247086
H	-1.793022	-1.251495	-3.433612
H	-0.263827	-1.573994	-2.633293
H	-0.285835	-0.721484	-4.175274
H	-5.388773	1.160841	-0.649117
H	-5.584063	-0.507578	1.542284
H	-4.952020	0.983130	2.227252
H	5.073820	-1.073698	-1.052758
H	-7.421470	0.944974	2.341057
H	-6.887234	2.258848	1.296837
H	-7.537636	0.769924	0.596900
H	6.465613	1.149045	-0.874943
H	5.101433	3.039363	0.315292

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	C12	1.726364
S1	C9	1.740895
S2	C14	1.720152
S2	C21	1.710931
O3	C13	1.217040
N4	H25	1.004337
N4	C13	1.367388
N4	C11	1.437159
N5	C12	1.307774
N5	C8	1.353715
N6	H29	1.006802
N6	C12	1.341490
N6	C16	1.442690
N7	C20	1.148800
C8	C10	1.499767
C8	C9	1.373581
C9	C13	1.458205
C10	C15	1.529225
C10	H22	1.089762
C10	H23	1.093964
C11	H24	1.094960
C11	C20	1.470034
C11	C14	1.503626
C14	C17	1.360620
C15	H28	1.089600
C15	H26	1.088989
C15	H27	1.090127
C16	H30	1.096448
C16	C18	1.516083
C16	H31	1.094524
C17	C19	1.420292
C17	H32	1.080843
C18	H34	1.089708
C18	H33	1.088366
C18	H35	1.090951
C19	H36	1.079661
C19	C21	1.358788
C21	H37	1.078350

Total SCF energy

	Value	Units
Total Energy	-1633.82834526	Eh
Nuclear Repulsion	1876.89297310	Eh
Electronic Energy	-3510.72131836	Eh
One Electron Energy	-5967.40683610	Eh
Two Electron Energy	2456.68551774	Eh
Potential Energy	-3262.76817530	Eh
Kinetic Energy	1628.93983004	Eh
Virial Ratio	2.00300104
Dispersion correction	-0.016534479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.45750	18.16795	-1.28955
y	4.41975	-2.70195	1.71781
z	-8.08672	7.82606	-0.26065
μ [Debye]			5.49977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82834526	Eh
Final Single Point Energy	-1633.84487974
Nuclear Repulsion	1876.8929731	Eh
Dispersion correction	-0.016534479	Eh

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