ethaboxam_CONF90_water

Title:	ethaboxam_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396927
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_CONF90_water
S	-1.984922	0.756037	0.763745
S	3.421577	2.075344	0.029222
O	0.885183	-1.513718	-0.745194
N	0.930048	-0.075047	0.968659
N	-3.313096	-0.598114	-0.973851
N	-4.583819	0.974162	0.196199
N	3.003383	-2.742551	1.571714
C	-2.041839	-1.054816	-1.039440
C	-1.146949	-0.461133	-0.175166
C	-1.756668	-2.166559	-1.998564
C	2.349831	-0.240681	1.160547
C	-3.443280	0.349917	-0.076216
C	0.272489	-0.728822	-0.024698
C	3.200953	0.368036	0.078670
C	-1.746708	-3.530549	-1.310884
C	-4.693506	2.085703	1.119994
C	3.862316	-0.241607	-0.943933
C	-6.128316	2.554624	1.222061
C	4.553968	0.678712	-1.775938
C	2.704609	-1.652273	1.357612
C	4.397611	1.967728	-1.371909
H	-2.536106	-2.154554	-2.760835
H	-0.810084	-2.001114	-2.508529
H	2.580338	0.244260	2.113519
H	0.458438	0.498678	1.649521
H	-0.970321	-3.591979	-0.549152
H	-1.562182	-4.319792	-2.039657
H	-2.703765	-3.738349	-0.831859
H	-5.378643	0.739959	-0.381108
H	-4.335840	1.776210	2.106375
H	-4.056413	2.912362	0.789532
H	3.864574	-1.310951	-1.102489
H	-6.779832	1.767846	1.601661
H	-6.188955	3.399462	1.905841
H	-6.508423	2.881150	0.253608
H	5.136872	0.390846	-2.638640
H	4.807256	2.860479	-1.819737

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	C9	1.750787
S1	C12	1.731264
S2	C14	1.722214
S2	C21	1.710962
O3	C13	1.229053
N4	H25	1.007546
N4	C11	1.442234
N4	C13	1.358883
N5	C8	1.352395
N5	C12	1.312044
N6	C16	1.449466
N6	H29	1.009891
N6	C12	1.328428
N7	C20	1.150570
C8	C9	1.378498
C8	C10	1.495732
C9	C13	1.452275
C10	C15	1.527571
C10	H22	1.090287
C10	H23	1.087868
C11	C20	1.468773
C11	H24	1.093827
C11	C14	1.505126
C14	C17	1.361904
C15	H27	1.089984
C15	H28	1.090231
C15	H26	1.089397
C16	C18	1.512939
C16	H31	1.094741
C16	H30	1.093919
C17	H32	1.081037
C17	C19	1.420423
C18	H34	1.088569
C18	H33	1.089766
C18	H35	1.090414
C19	C21	1.359871
C19	H36	1.080231
C21	H37	1.079520

Solvation input


CPCM Dielectric	-0.05020113Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85146981	Eh
Nuclear Repulsion	1888.48368921	Eh
Electronic Energy	-3522.33515903	Eh
One Electron Energy	-5991.88009460	Eh
Two Electron Energy	2469.54493557	Eh
Potential Energy	-3262.71154235	Eh
Kinetic Energy	1628.86007253	Eh
Virial Ratio	2.00306435
Dispersion correction	-0.016511634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74694	20.31053	-2.43641
y	-0.15155	4.04125	3.88970
z	-3.44108	4.56131	1.12023
μ [Debye]			12.00869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85146981	Eh
Final Single Point Energy	-1633.86798145
CPCM Dielectric	-0.05020113	Eh
Nuclear Repulsion	1888.48368921	Eh
Dispersion correction	-0.016511634	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License