ethaboxam_CONF133_water

Title:	ethaboxam_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396982
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_CONF133_water
S	-2.435210	-0.268177	1.288761
S	2.705374	1.551837	-0.010872
O	0.255664	-1.005592	1.741401
N	1.116192	-0.927898	-0.343317
N	-3.127782	0.040174	-1.171620
N	-4.876997	0.320789	0.341604
N	3.493367	-3.042291	-1.479938
C	-1.811560	-0.277334	-1.193020
C	-1.233551	-0.480815	0.038742
C	-1.149863	-0.334684	-2.533770
C	2.449741	-1.234376	0.097634
C	-3.596858	0.078910	0.055469
C	0.086725	-0.821574	0.537570
C	3.355475	-0.029432	0.157609
C	-0.547358	1.010615	-2.937653
C	-5.371442	0.578074	1.679310
C	4.698520	0.002287	0.378139
C	-5.084360	1.982594	2.182271
C	5.212001	1.326359	0.406012
C	3.032618	-2.248365	-0.786394
C	4.246231	2.264679	0.208666
H	-0.395012	-1.121233	-2.570638
H	-1.905815	-0.620646	-3.265231
H	2.383210	-1.684393	1.092044
H	0.997650	-0.669634	-1.310579
H	0.234716	1.333571	-2.249676
H	-1.309378	1.789235	-2.958694
H	-0.108036	0.944750	-3.932587
H	-5.446191	0.630538	-0.432907
H	-6.444739	0.399563	1.662840
H	-4.956084	-0.169582	2.359470
H	5.301902	-0.885043	0.515823
H	-5.483298	2.104640	3.189339
H	-4.014879	2.192348	2.221348
H	-5.554156	2.729416	1.542145
H	6.253489	1.566129	0.564924
H	4.357201	3.338112	0.178303

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	1.746925
S1	C12	1.729423
S2	C14	1.717972
S2	C21	1.711894
O3	C13	1.229476
N4	C11	1.437609
N4	H25	1.008141
N4	C13	1.359069
N5	C8	1.354145
N5	C12	1.314260
N6	C12	1.333842
N6	C16	1.449182
N6	H29	1.009848
N7	C20	1.150483
C8	C9	1.375768
C8	C10	1.496243
C9	C13	1.451921
C10	H22	1.090788
C10	H23	1.090079
C10	C15	1.528386
C11	C14	1.508589
C11	H24	1.093523
C11	C20	1.466092
C14	C17	1.361400
C15	H27	1.089663
C15	H26	1.090529
C15	H28	1.089603
C16	H30	1.088165
C16	C18	1.519231
C16	H31	1.092762
C17	C19	1.420425
C17	H32	1.081842
C18	H34	1.090556
C18	H33	1.090061
C18	H35	1.090052
C19	C21	1.360919
C19	H36	1.080481
C21	H37	1.079581

Solvation input


CPCM Dielectric	-0.04380521Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85033159	Eh
Nuclear Repulsion	1903.81421564	Eh
Electronic Energy	-3537.66454723	Eh
One Electron Energy	-6021.51124414	Eh
Two Electron Energy	2483.84669692	Eh
Potential Energy	-3262.70701648	Eh
Kinetic Energy	1628.85668488	Eh
Virial Ratio	2.00306574
Dispersion correction	-0.017288585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13896	13.39327	-1.74569
y	10.68292	-8.53357	2.14935
z	-3.57088	3.28765	-0.28323
μ [Debye]			7.07486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85033159	Eh
Final Single Point Energy	-1633.86762018
CPCM Dielectric	-0.04380521	Eh
Nuclear Repulsion	1903.81421564	Eh
Dispersion correction	-0.017288585	Eh

Report data

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