ethaboxam_CONF188_gas

Title:	ethaboxam_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397097
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_CONF188_gas
S	-2.334325	-1.138922	0.081847
S	4.303078	0.750084	0.706943
O	0.299298	-1.893233	-0.787914
N	1.254653	0.143825	-1.027514
N	-2.875935	1.370811	-0.130999
N	-4.650465	0.090610	0.664609
N	3.899665	0.983156	-2.940330
C	-1.587234	1.227308	-0.522573
C	-1.089654	-0.050963	-0.464975
C	-0.863318	2.467533	-0.947315
C	2.572817	-0.428960	-1.182371
C	-3.390515	0.222038	0.220866
C	0.190754	-0.680439	-0.766126
C	3.332960	-0.538643	0.109942
C	-0.187348	3.172912	0.229337
C	-5.283155	-1.181666	0.916579
C	3.272148	-1.568007	0.999962
C	-6.676832	-0.986741	1.481201
C	4.020556	-1.313699	2.177475
C	3.316128	0.353162	-2.177025
C	4.626317	-0.095785	2.156372
H	-0.143988	2.246570	-1.737515
H	-1.600327	3.140221	-1.386802
H	2.439175	-1.436235	-1.583440
H	1.224101	1.092518	-0.693020
H	0.306664	4.087261	-0.097804
H	0.562534	2.545893	0.716841
H	-0.922404	3.437343	0.988272
H	-5.219623	0.918204	0.593527
H	-5.332071	-1.779765	-0.001204
H	-4.676410	-1.747932	1.630156
H	2.698144	-2.465482	0.819812
H	-7.140486	-1.951851	1.676418
H	-6.650464	-0.432237	2.419005
H	-7.320177	-0.451018	0.781860
H	4.108013	-2.008295	2.999568
H	5.262037	0.340476	2.910098

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	1.741228
S1	C12	1.728316
S2	C21	1.709041
S2	C14	1.719987
O3	C13	1.217837
N4	H25	1.006399
N4	C13	1.370991
N4	C11	1.445552
N5	C12	1.307012
N5	C8	1.354501
N6	C12	1.342257
N6	H29	1.006929
N6	C16	1.443077
N7	C20	1.148931
C8	C10	1.497537
C8	C9	1.372909
C9	C13	1.458210
C10	H22	1.091181
C10	H23	1.090340
C10	C15	1.529381
C11	C14	1.503303
C11	H24	1.092392
C11	C20	1.467502
C14	C17	1.362139
C15	H28	1.089134
C15	H26	1.089543
C15	H27	1.092308
C16	H31	1.094527
C16	C18	1.516288
C16	H30	1.096559
C17	C19	1.418212
C17	H32	1.080461
C18	H34	1.089792
C18	H33	1.088357
C18	H35	1.090857
C19	C21	1.360407
C19	H36	1.079791
C21	H37	1.078224

Total SCF energy

	Value	Units
Total Energy	-1633.82843883	Eh
Nuclear Repulsion	1882.80062745	Eh
Electronic Energy	-3516.62906628	Eh
One Electron Energy	-5979.24049815	Eh
Two Electron Energy	2462.61143186	Eh
Potential Energy	-3262.75406751	Eh
Kinetic Energy	1628.92562867	Eh
Virial Ratio	2.00300984
Dispersion correction	-0.016718164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.91787	21.01955	-1.89832
y	4.89796	-4.87237	0.02560
z	9.29193	-7.54731	1.74462
μ [Debye]			6.55369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82843883	Eh
Final Single Point Energy	-1633.845157
Nuclear Repulsion	1882.80062745	Eh
Dispersion correction	-0.016718164	Eh

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