ethaboxam_CONF41_gas

Title:	ethaboxam_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397077
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_CONF41_gas
S	-1.568924	0.781242	0.220522
S	3.039782	0.788900	1.773744
O	0.540741	-2.520058	-0.173325
N	1.176344	-0.359824	-0.353016
N	-3.459622	-0.934046	-0.087245
N	-4.214246	1.226524	0.356207
N	3.203957	-0.816240	-3.065005
C	-2.301545	-1.624406	-0.232412
C	-1.151701	-0.883896	-0.109336
C	-2.392208	-3.095054	-0.481873
C	2.563506	-0.697467	-0.527058
C	-3.241660	0.326048	0.151374
C	0.225851	-1.348124	-0.218474
C	3.455047	0.281155	0.183655
C	-2.405991	-3.883349	0.826798
C	-3.987739	2.645972	0.483115
C	4.636339	0.820988	-0.221218
C	-5.282913	3.370178	0.794757
C	5.219049	1.656388	0.768706
C	2.927723	-0.773566	-1.950601
C	4.465515	1.728902	1.896982
H	-3.316491	-3.277960	-1.031829
H	-1.562591	-3.431244	-1.099864
H	2.698631	-1.700746	-0.111183
H	0.903596	0.564048	-0.650701
H	-1.472237	-3.744993	1.368688
H	-2.523578	-4.948308	0.627330
H	-3.229215	-3.569275	1.468356
H	-5.150700	0.885359	0.213802
H	-3.268674	2.824145	1.289068
H	-3.543888	3.050904	-0.434000
H	5.075238	0.633920	-1.191098
H	-5.099819	4.438099	0.896499
H	-6.016034	3.238544	-0.001997
H	-5.720026	3.014875	1.727597
H	6.153273	2.182052	0.639442
H	4.667491	2.296393	2.791363

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	1.734943
S1	C9	1.748018
S2	C14	1.720068
S2	C21	1.712164
O3	C13	1.214341
N4	C13	1.377779
N4	C11	1.438232
N4	H25	1.008240
N5	C12	1.300878
N5	C8	1.356028
N6	H29	1.006786
N6	C16	1.442998
N6	C12	1.341170
N7	C20	1.148922
C8	C10	1.494408
C8	C9	1.373188
C9	C13	1.457761
C10	H23	1.087750
C10	H22	1.090965
C10	C15	1.527815
C11	C14	1.502551
C11	C20	1.471367
C11	H24	1.094431
C14	C17	1.360438
C15	H28	1.089925
C15	H27	1.089840
C15	H26	1.088432
C16	C18	1.516269
C16	H31	1.096391
C16	H30	1.094696
C17	C19	1.420350
C17	H32	1.080876
C18	H33	1.088269
C18	H35	1.089724
C18	H34	1.090693
C19	C21	1.358705
C19	H36	1.079725
C21	H37	1.078312

Total SCF energy

	Value	Units
Total Energy	-1633.83010370	Eh
Nuclear Repulsion	1872.33258376	Eh
Electronic Energy	-3506.16268745	Eh
One Electron Energy	-5958.33544211	Eh
Two Electron Energy	2452.17275466	Eh
Potential Energy	-3262.75674254	Eh
Kinetic Energy	1628.92663885	Eh
Virial Ratio	2.00301024
Dispersion correction	-0.015874877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.11114	19.86858	-1.24255
y	3.04027	-0.78922	2.25105
z	4.15088	-2.87129	1.27959
μ [Debye]			7.30010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8301037	Eh
Final Single Point Energy	-1633.84597857
Nuclear Repulsion	1872.33258376	Eh
Dispersion correction	-0.015874877	Eh

Report data

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