ethaboxam_CONF67_gas

Title:	ethaboxam_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397072
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_CONF67_gas
S	-1.597365	1.288452	-0.739276
S	3.034358	0.222559	1.744912
O	0.438704	-2.090608	-0.586483
N	1.172930	0.037589	-0.765105
N	-3.432345	-0.349021	-0.009879
N	-4.204364	1.827992	-0.331321
N	3.375047	0.248308	-3.353891
C	-2.295676	-1.083486	-0.097994
C	-1.171418	-0.384556	-0.465041
C	-2.355566	-2.547915	0.217200
C	2.549943	-0.336168	-0.938200
C	-3.232537	0.899981	-0.308537
C	0.183194	-0.902388	-0.610972
C	3.443978	0.321509	0.076656
C	-3.698802	-3.003399	0.766466
C	-5.545566	1.526807	0.132404
C	4.604802	1.005919	-0.111107
C	-5.673417	1.473454	1.647075
C	5.174337	1.457111	1.109319
C	3.013418	-0.016392	-2.296170
C	4.431861	1.104180	2.191085
H	-2.109317	-3.107235	-0.688268
H	-1.556024	-2.794413	0.917378
H	2.591609	-1.425000	-0.828567
H	0.976163	1.022862	-0.698162
H	-3.959357	-2.479506	1.685262
H	-3.661893	-4.069835	0.988105
H	-4.505717	-2.835228	0.055355
H	-3.936075	2.793645	-0.396971
H	-6.205376	2.288824	-0.283884
H	-5.844947	0.574302	-0.303118
H	5.039462	1.185563	-1.084191
H	-5.040173	0.689440	2.059210
H	-5.393452	2.421911	2.106523
H	-6.703377	1.256833	1.931346
H	6.091855	2.022687	1.172774
H	4.627915	1.322347	3.228731

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	1.748025
S1	C12	1.735002
S2	C21	1.711532
S2	C14	1.720656
O3	C13	1.215628
N4	C13	1.373642
N4	C11	1.437296
N4	H25	1.006957
N5	C8	1.356178
N5	C12	1.299664
N6	C16	1.450716
N6	H29	1.004378
N6	C12	1.343939
N7	C20	1.148745
C8	C10	1.499162
C8	C9	1.373748
C9	C13	1.457539
C10	C15	1.521000
C10	H22	1.092405
C10	H23	1.090999
C11	H24	1.095130
C11	C20	1.470084
C11	C14	1.503918
C14	C17	1.360582
C15	H28	1.088610
C15	H27	1.089849
C15	H26	1.089284
C16	C18	1.520993
C16	H30	1.090557
C16	H31	1.089300
C17	C19	1.420346
C17	H32	1.080784
C18	H33	1.088821
C18	H34	1.090433
C18	H35	1.090207
C19	H36	1.079695
C19	C21	1.358694
C21	H37	1.078306

Total SCF energy

	Value	Units
Total Energy	-1633.82776071	Eh
Nuclear Repulsion	1870.91042664	Eh
Electronic Energy	-3504.73818735	Eh
One Electron Energy	-5955.65623277	Eh
Two Electron Energy	2450.91804542	Eh
Potential Energy	-3262.75805157	Eh
Kinetic Energy	1628.93029086	Eh
Virial Ratio	2.00300656
Dispersion correction	-0.016296257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.55483	25.29073	-1.26410
y	-2.65951	4.36235	1.70284
z	9.84047	-8.30419	1.53628
μ [Debye]			6.65629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82776071	Eh
Final Single Point Energy	-1633.84405697
Nuclear Repulsion	1870.91042664	Eh
Dispersion correction	-0.016296257	Eh

Report data

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