ethaboxam_CONF255_octanol

Title:	ethaboxam_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397022
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_CONF255_octanol
S	-2.528872	-1.047539	1.235439
S	5.019755	-0.294934	0.328469
O	0.240869	-1.649738	1.416181
N	1.037623	-0.610502	-0.422719
N	-3.160515	0.795733	-0.446330
N	-4.977536	-0.057227	0.742576
N	3.194473	-2.246583	-2.440533
C	-1.824012	0.610131	-0.581107
C	-1.278843	-0.355005	0.229004
C	-1.129199	1.460668	-1.598211
C	2.377852	-1.084573	-0.240126
C	-3.675900	-0.007919	0.451750
C	0.047679	-0.909317	0.458225
C	3.332746	0.011045	0.164240
C	-1.147096	0.827880	-2.989354
C	-5.936762	0.887284	0.200221
C	3.027638	1.295000	0.493457
C	-6.003508	2.189456	0.980561
C	4.172594	2.045206	0.880744
C	2.836334	-1.740591	-1.473379
C	5.316682	1.314123	0.838210
H	-1.650943	2.418270	-1.635978
H	-0.107107	1.693666	-1.293140
H	2.356454	-1.857294	0.535175
H	0.862018	-0.022514	-1.221851
H	-2.169525	0.650876	-3.324233
H	-0.621800	-0.128495	-3.011168
H	-0.668117	1.487242	-3.713574
H	-5.277910	-0.622730	1.520838
H	-5.681597	1.079071	-0.841876
H	-6.908492	0.392890	0.203014
H	2.025340	1.698935	0.469193
H	-6.273366	2.012271	2.023402
H	-5.048350	2.716417	0.959130
H	-6.758364	2.848202	0.548159
H	4.139087	3.084171	1.175698
H	6.321970	1.630500	1.073633

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	1.747881
S1	C12	1.735123
S2	C21	1.713787
S2	C14	1.722380
O3	C13	1.226061
N4	H25	1.007561
N4	C11	1.433282
N4	C13	1.358434
N5	C8	1.356043
N5	C12	1.310735
N6	C12	1.334641
N6	H29	1.007824
N6	C16	1.451332
N7	C20	1.148773
C8	C9	1.372944
C8	C10	1.496890
C9	C13	1.455838
C10	C15	1.528404
C10	H22	1.091167
C10	H23	1.091801
C11	H24	1.094828
C11	C20	1.470197
C11	C14	1.508547
C14	C17	1.360153
C15	H28	1.090263
C15	H26	1.090337
C15	H27	1.091359
C16	H30	1.089889
C16	C18	1.519552
C16	H31	1.090272
C17	H32	1.080904
C17	C19	1.422577
C18	H35	1.091204
C18	H34	1.091088
C18	H33	1.091666
C19	C21	1.358392
C19	H36	1.080541
C21	H37	1.079871

Solvation input


CPCM Dielectric	-0.03775744Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85494334	Eh
Nuclear Repulsion	1867.56950615	Eh
Electronic Energy	-3501.42444949	Eh
One Electron Energy	-5948.82274623	Eh
Two Electron Energy	2447.39829674	Eh
Potential Energy	-3262.70959491	Eh
Kinetic Energy	1628.85465157	Eh
Virial Ratio	2.00306982
Dispersion correction	-0.016919909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.19805	22.14321	-2.05484
y	17.96456	-15.60792	2.35664
z	-6.35529	6.83313	0.47784
μ [Debye]			8.03967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85494334	Eh
Final Single Point Energy	-1633.87186325
CPCM Dielectric	-0.03775744	Eh
Nuclear Repulsion	1867.56950615	Eh
Dispersion correction	-0.016919909	Eh

Report data

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