Tebufenpyrad_CONF124_octanol

Title:	Tebufenpyrad_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345511
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF124_octanol
Cl	-1.590700	-1.677624	1.083346
O	-1.345247	2.141881	-1.349345
N	-0.621551	1.437879	0.677842
N	-3.860611	0.846333	-0.732222
N	-4.728740	-0.140507	-0.574567
C	5.437385	-0.937744	-0.461186
C	4.193313	-0.119190	-0.132654
C	5.142030	-2.424510	-0.229529
C	6.635180	-0.547800	0.403645
C	5.812433	-0.716718	-1.931612
C	4.172472	0.874456	0.840950
C	3.001348	-0.355896	-0.823854
C	1.838754	1.355927	0.418609
C	3.015324	1.596179	1.113081
C	1.848344	0.362757	-0.557768
C	0.612548	2.189310	0.698518
C	-2.650657	0.550972	-0.210089
C	-4.102386	-1.118145	0.054286
C	-1.482662	1.453013	-0.347793
C	-2.783460	-0.721509	0.312634
C	-4.761362	-2.409542	0.405224
C	-4.290031	2.054799	-1.403845
C	-6.109027	-2.612124	-0.266558
H	4.326090	-2.786015	-0.857150
H	6.022071	-3.029363	-0.459647
H	4.870541	-2.617528	0.810331
H	7.497395	-1.160964	0.135010
H	6.925731	0.495313	0.263642
H	6.445937	-0.705111	1.467369
H	6.038300	0.332872	-2.130463
H	6.698115	-1.300943	-2.192073
H	5.013185	-1.017848	-2.610651
H	5.061379	1.102247	1.413653
H	2.963995	-1.119568	-1.591587
H	3.037807	2.358864	1.883596
H	0.952200	0.140622	-1.124700
H	0.706989	2.663729	1.676131
H	0.534020	2.996886	-0.029804
H	-0.824147	0.868355	1.484706
H	-4.090382	-3.229796	0.140311
H	-4.878129	-2.467517	1.490977
H	-5.374835	2.078024	-1.367084
H	-3.905063	2.935953	-0.899146
H	-3.968118	2.064931	-2.443164
H	-6.823898	-1.840140	0.014876
H	-6.530144	-3.573975	0.025170
H	-6.021979	-2.604831	-1.352832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.711967
O2	C19	1.223327
N3	C16	1.445018
N3	C19	1.339279
N3	H39	1.008183
N4	C17	1.350500
N4	C22	1.447712
N4	N5	1.323766
N5	C18	1.320436
C6	C9	1.527973
C6	C8	1.533419
C6	C10	1.533514
C6	C7	1.525018
C7	C12	1.398059
C7	C11	1.391284
C8	H25	1.092371
C8	H26	1.091912
C8	H24	1.091033
C9	H28	1.091836
C9	H29	1.091819
C9	H27	1.091581
C10	H32	1.091133
C10	H31	1.092516
C10	H30	1.091878
C11	H33	1.081681
C11	C14	1.390658
C12	C15	1.384443
C12	H34	1.083515
C13	C14	1.387202
C13	C15	1.392764
C13	C16	1.508793
C14	H35	1.084383
C15	H36	1.083434
C16	H37	1.090743
C16	H38	1.090320
C17	C19	1.482178
C17	C20	1.382058
C18	C21	1.491681
C18	C20	1.401296
C21	H40	1.092341
C21	H41	1.093552
C21	C23	1.519385
C22	H44	1.088078
C22	H42	1.085675
C22	H43	1.085981
C23	H47	1.089781
C23	H45	1.089130
C23	H46	1.089772

Solvation input


CPCM Dielectric	-0.02551998Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18477086	Eh
Nuclear Repulsion	2023.94570612	Eh
Electronic Energy	-3424.13047698	Eh
One Electron Energy	-5932.70190643	Eh
Two Electron Energy	2508.57142945	Eh
Potential Energy	-2795.41730441	Eh
Kinetic Energy	1395.23253356	Eh
Virial Ratio	2.00354940
Dispersion correction	-0.022017584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.93227	-24.40461	0.52766
y	-5.07769	5.06112	-0.01657
z	-5.83619	7.17173	1.33555
μ [Debye]			3.65028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18477086	Eh
Final Single Point Energy	-1400.20678844
CPCM Dielectric	-0.02551998	Eh
Nuclear Repulsion	2023.94570612	Eh
Dispersion correction	-0.022017584	Eh

Report data

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