ethaboxam_CONF30_gas

Title:	ethaboxam_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397078
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_CONF30_gas
S	-1.538005	1.323033	-0.317438
S	4.060307	1.321170	0.524310
O	0.565997	-1.991372	-0.794653
N	1.145713	0.168065	-1.086322
N	-3.285377	-0.442016	0.327068
N	-4.061130	1.752082	0.511283
N	3.491631	1.410733	-3.156751
C	-2.160797	-1.131121	0.002152
C	-1.083987	-0.365622	-0.369945
C	-2.204550	-2.621093	0.116465
C	2.530616	-0.174865	-1.311571
C	-3.115988	0.842165	0.220029
C	0.250133	-0.816615	-0.751639
C	3.361840	-0.137010	-0.060534
C	-1.700999	-3.095774	1.478833
C	-5.427691	1.357693	0.796171
C	3.563191	-1.167844	0.806316
C	-6.224013	0.979939	-0.443335
C	4.294062	-0.775465	1.957009
C	3.073906	0.704355	-2.352802
C	4.623770	0.544142	1.939222
H	-3.243203	-2.926580	-0.017220
H	-1.614369	-3.081931	-0.671795
H	2.547765	-1.196859	-1.697389
H	0.963946	1.126468	-0.834329
H	-1.794630	-4.178377	1.562482
H	-2.273865	-2.646045	2.289705
H	-0.651791	-2.839603	1.615555
H	-3.894691	2.706830	0.247508
H	-5.397166	0.522088	1.494203
H	-5.897979	2.191803	1.318093
H	3.186615	-2.165110	0.629695
H	-6.276043	1.806756	-1.152216
H	-5.774154	0.124043	-0.944052
H	-7.244498	0.710781	-0.170044
H	4.566243	-1.446116	2.758246
H	5.187293	1.095870	2.674487

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	1.749413
S1	C12	1.734974
S2	C14	1.719357
S2	C21	1.709748
O3	C13	1.217240
N4	C11	1.444401
N4	H25	1.007510
N4	C13	1.372469
N5	C8	1.358351
N5	C12	1.299720
N6	H29	1.004402
N6	C16	1.450584
N6	C12	1.343901
N7	C20	1.148825
C8	C10	1.494991
C8	C9	1.372576
C9	C13	1.459096
C10	C15	1.528049
C10	H22	1.090868
C10	H23	1.087216
C11	C14	1.502485
C11	C20	1.467090
C11	H24	1.092530
C14	C17	1.361833
C15	H26	1.089859
C15	H27	1.089929
C15	H28	1.088648
C16	H30	1.089227
C16	H31	1.090556
C16	C18	1.520921
C17	H32	1.080529
C17	C19	1.418530
C18	H33	1.090342
C18	H35	1.090194
C18	H34	1.088875
C19	H36	1.079739
C19	C21	1.360289
C21	H37	1.078228

Total SCF energy

	Value	Units
Total Energy	-1633.82801732	Eh
Nuclear Repulsion	1883.13670911	Eh
Electronic Energy	-3516.96472643	Eh
One Electron Energy	-5980.10302178	Eh
Two Electron Energy	2463.13829535	Eh
Potential Energy	-3262.76386578	Eh
Kinetic Energy	1628.93584846	Eh
Virial Ratio	2.00300329
Dispersion correction	-0.016757057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98857	25.42880	-1.55977
y	-10.25218	10.96981	0.71763
z	9.45128	-7.92121	1.53007
μ [Debye]			5.84558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82801732	Eh
Final Single Point Energy	-1633.84477438
Nuclear Repulsion	1883.13670911	Eh
Dispersion correction	-0.016757057	Eh

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