ethaboxam_CONF191_gas

Title:	ethaboxam_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397096
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_CONF191_gas
S	-2.642216	0.476806	-1.253608
S	2.901502	-1.956034	0.561319
O	0.038175	0.129206	-2.265336
N	1.218471	0.382776	-0.353131
N	-2.843759	0.350068	1.308994
N	-4.890574	0.570419	0.228071
N	3.504349	2.672552	-1.472072
C	-1.520545	0.291334	1.034608
C	-1.192834	0.358955	-0.297989
C	-0.562620	0.142465	2.183982
C	2.493790	0.299757	-1.010846
C	-3.551905	0.458664	0.215690
C	0.046955	0.285207	-1.059984
C	3.461571	-0.519541	-0.202837
C	-1.222629	-0.274102	3.490353
C	-5.724350	0.485568	-0.947902
C	4.794494	-0.336842	-0.004935
C	-5.949785	-0.934675	-1.450116
C	5.375970	-1.373697	0.773417
C	3.058541	1.631418	-1.279098
C	4.470002	-2.314303	1.147139
H	0.207181	-0.587923	1.922259
H	-0.043907	1.096026	2.341541
H	2.316994	-0.172909	-1.982150
H	1.212450	0.741714	0.586690
H	-1.961415	0.454790	3.815145
H	-0.468541	-0.369442	4.271036
H	-1.727451	-1.233374	3.389852
H	-5.311795	0.446446	1.134018
H	-6.677367	0.956512	-0.706116
H	-5.281561	1.102537	-1.734428
H	5.344193	0.508079	-0.395096
H	-5.009439	-1.420217	-1.710010
H	-6.447793	-1.544038	-0.695927
H	-6.576932	-0.926439	-2.341599
H	6.420267	-1.408621	1.045476
H	4.638716	-3.194681	1.746525

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	1.740059
S1	C12	1.728207
S2	C14	1.720792
S2	C21	1.712231
O3	C13	1.215437
N4	H25	1.006050
N4	C11	1.437331
N4	C13	1.371718
N5	C8	1.352639
N5	C12	1.307126
N6	C12	1.343383
N6	H29	1.006745
N6	C16	1.444055
N7	C20	1.148888
C8	C9	1.373966
C8	C10	1.503610
C9	C13	1.457104
C10	C15	1.521757
C10	H23	1.096890
C10	H22	1.092959
C11	C20	1.471130
C11	C14	1.503572
C11	H24	1.094578
C14	C17	1.359863
C15	H27	1.089589
C15	H28	1.088645
C15	H26	1.087464
C16	H31	1.093314
C16	H30	1.090179
C16	C18	1.523197
C17	C19	1.420920
C17	H32	1.080873
C18	H33	1.089746
C18	H35	1.090011
C18	H34	1.090017
C19	H36	1.079718
C19	C21	1.358376
C21	H37	1.078329

Total SCF energy

	Value	Units
Total Energy	-1633.82761010	Eh
Nuclear Repulsion	1883.25947498	Eh
Electronic Energy	-3517.08708508	Eh
One Electron Energy	-5980.17592035	Eh
Two Electron Energy	2463.08883527	Eh
Potential Energy	-3262.76076763	Eh
Kinetic Energy	1628.93315753	Eh
Virial Ratio	2.00300470
Dispersion correction	-0.016568752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.95795	16.57777	-1.38018
y	-4.35200	3.18900	-1.16300
z	10.97394	-9.57130	1.40264
μ [Debye]			5.81004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8276101	Eh
Final Single Point Energy	-1633.84417885
Nuclear Repulsion	1883.25947498	Eh
Dispersion correction	-0.016568752	Eh

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