ethaboxam_CONF204_gas

Title:	ethaboxam_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF204_gas
S	-2.124420	0.562357	1.285769
S	4.184196	0.573617	-1.217752
O	0.488288	-0.574860	1.819079
N	1.153128	-0.999102	-0.302690
N	-3.018166	0.093624	-1.081584
N	-4.535115	1.218554	0.275031
N	3.512216	-3.085868	-1.469904
C	-1.756741	-0.395227	-1.054529
C	-1.087374	-0.227822	0.133064
C	-1.231682	-1.076102	-2.286716
C	2.511503	-1.262505	0.116839
C	-3.344772	0.630945	0.063390
C	0.229175	-0.605068	0.630093
C	3.373998	-0.033611	0.171766
C	-2.320669	-1.569606	-3.229123
C	-5.029662	1.593954	1.578987
C	3.534899	0.792543	1.242385
C	-5.533245	0.423976	2.414204
C	4.327608	1.927974	0.937428
C	3.079604	-2.289380	-0.763822
C	4.742745	1.941016	-0.357964
H	-0.584178	-0.377895	-2.831121
H	-0.599649	-1.916938	-1.994121
H	2.462035	-1.682035	1.124204
H	1.031727	-0.696209	-1.255260
H	-1.869595	-2.065687	-4.087825
H	-2.938388	-0.751289	-3.590874
H	-2.975511	-2.284993	-2.734164
H	-5.195107	1.097240	-0.475838
H	-4.238469	2.129953	2.110147
H	-5.827038	2.321561	1.427196
H	3.086122	0.598001	2.205474
H	-4.747297	-0.310607	2.587634
H	-5.881741	0.773115	3.386054
H	-6.364560	-0.081040	1.922278
H	4.580790	2.697789	1.650864
H	5.364298	2.674265	-0.846308

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	1.740280
S1	C12	1.728633
S2	C14	1.719275
S2	C21	1.709091
O3	C13	1.217267
N4	C11	1.445880
N4	C13	1.370779
N4	H25	1.006912
N5	C8	1.353108
N5	C12	1.306274
N6	C16	1.444231
N6	C12	1.344244
N6	H29	1.007031
N7	C20	1.148955
C8	C10	1.502519
C8	C9	1.373482
C9	C13	1.456933
C10	C15	1.522357
C10	H22	1.096873
C10	H23	1.091825
C11	C14	1.502363
C11	C20	1.467234
C11	H24	1.092354
C14	C17	1.361853
C15	H26	1.089465
C15	H28	1.088844
C15	H27	1.087237
C16	C18	1.523165
C16	H30	1.093349
C16	H31	1.090074
C17	C19	1.417953
C17	H32	1.080180
C18	H35	1.090008
C18	H34	1.089881
C18	H33	1.089681
C19	C21	1.360349
C19	H36	1.079679
C21	H37	1.078175

Total SCF energy

	Value	Units
Total Energy	-1633.82713960	Eh
Nuclear Repulsion	1882.65143104	Eh
Electronic Energy	-3516.47857064	Eh
One Electron Energy	-5979.09977775	Eh
Two Electron Energy	2462.62120711	Eh
Potential Energy	-3262.76938115	Eh
Kinetic Energy	1628.94224156	Eh
Virial Ratio	2.00299882
Dispersion correction	-0.016509877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47604	22.76780	-1.70824
y	2.46406	-0.81251	1.65155
z	-0.78467	1.02502	0.24035
μ [Debye]			6.07031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8271396	Eh
Nuclear Repulsion	1882.65143104	Eh
Dispersion correction	-0.016509877	Eh

Report data

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