ethaboxam_CONF5_octanol

Title:	ethaboxam_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397011
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_CONF5_octanol
S	-1.764729	0.876611	-0.034816
S	2.795147	0.547489	1.646536
O	0.531214	-2.330269	-0.374116
N	1.030959	-0.150005	-0.645197
N	-3.411098	-0.983490	0.624296
N	-4.332137	1.154588	0.701141
N	2.979941	0.389736	-3.371163
C	-2.238528	-1.604030	0.361883
C	-1.201468	-0.781945	-0.020570
C	-2.214735	-3.095164	0.478409
C	2.412207	-0.406732	-0.943958
C	-3.326729	0.313891	0.470950
C	0.159748	-1.164399	-0.357024
C	3.346214	0.236557	0.047735
C	-2.485455	-3.773525	-0.862858
C	-4.304229	2.576244	0.430259
C	4.658001	0.565035	-0.101335
C	-4.571695	2.927091	-1.023558
C	5.229295	1.073813	1.096225
C	2.737707	0.036172	-2.305487
C	4.337642	1.118299	2.121244
H	-1.264422	-3.436509	0.882416
H	-2.991028	-3.381650	1.189377
H	2.552059	-1.492038	-0.925699
H	0.742164	0.817328	-0.655290
H	-1.716108	-3.533527	-1.596224
H	-3.448594	-3.468580	-1.273584
H	-2.504374	-4.857110	-0.742438
H	-5.219516	0.724911	0.919255
H	-5.054680	3.036914	1.070718
H	-3.343140	2.982201	0.756530
H	5.203854	0.450059	-1.027898
H	-4.540290	4.008938	-1.156141
H	-3.830301	2.490007	-1.693380
H	-5.557018	2.580091	-1.335283
H	6.256692	1.396430	1.183517
H	4.500305	1.468214	3.129754

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	C12	1.735597
S1	C9	1.751649
S2	C21	1.711859
S2	C14	1.719453
O3	C13	1.223737
N4	C11	1.436319
N4	C13	1.367862
N4	H25	1.009573
N5	C12	1.309134
N5	C8	1.352350
N6	C16	1.447502
N6	C12	1.330641
N6	H29	1.009771
N7	C20	1.148630
C8	C10	1.495869
C8	C9	1.377529
C9	C13	1.453403
C10	H23	1.090954
C10	C15	1.527239
C10	H22	1.087581
C11	H24	1.094432
C11	C20	1.468290
C11	C14	1.506534
C14	C17	1.360480
C15	H26	1.089642
C15	H27	1.090561
C15	H28	1.090420
C16	H31	1.093136
C16	H30	1.088844
C16	C18	1.519281
C17	H32	1.081524
C17	C19	1.421050
C18	H33	1.090393
C18	H35	1.090157
C18	H34	1.090582
C19	H36	1.080392
C19	C21	1.359297
C21	H37	1.079811

Solvation input


CPCM Dielectric	-0.03433440Eh
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	-1633.85549567	Eh
Nuclear Repulsion	1890.06313901	Eh
Electronic Energy	-3523.91863468	Eh
One Electron Energy	-5994.06350910	Eh
Two Electron Energy	2470.14487442	Eh
Potential Energy	-3262.72822260	Eh
Kinetic Energy	1628.87272692	Eh
Virial Ratio	2.00305903
Dispersion correction	-0.016412242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97739	17.34771	-1.62967
y	0.18643	2.17391	2.36034
z	-1.23482	2.91137	1.67655
μ [Debye]			8.44469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85549567	Eh
Final Single Point Energy	-1633.87190792
CPCM Dielectric	-0.0343344	Eh
Nuclear Repulsion	1890.06313901	Eh
Dispersion correction	-0.016412242	Eh

Report data

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