Tebufenpyrad_CONF10_octanol

Title:	Tebufenpyrad_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345515
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_CONF10_octanol
Cl	-1.561101	-1.679890	-0.713625
O	-1.383874	2.511975	0.951388
N	-0.674562	1.478934	-0.937408
N	-3.905805	1.108381	0.524831
N	-4.767137	0.103725	0.517947
C	5.265548	-0.975603	0.522181
C	4.058089	-0.158877	0.074695
C	6.459679	-0.803479	-0.414860
C	4.889170	-2.461805	0.557269
C	5.687412	-0.525136	1.926072
C	2.884460	-0.179586	0.834422
C	4.053539	0.626407	-1.073722
C	1.774788	1.339102	-0.678470
C	1.767184	0.551655	0.470877
C	2.930695	1.359468	-1.444380
C	0.583446	2.176611	-1.072812
C	-2.678886	0.734475	0.105864
C	-4.114966	-0.967299	0.099337
C	-1.523642	1.662717	0.081835
C	-2.787846	-0.614253	-0.175080
C	-4.763904	-2.303516	-0.014432
C	-4.349732	2.417842	0.952140
C	-4.362758	-3.258821	1.105900
H	6.795152	0.234106	-0.469225
H	7.300976	-1.396808	-0.052202
H	6.241046	-1.140445	-1.430053
H	4.067644	-2.661708	1.247097
H	4.588269	-2.818736	-0.429810
H	5.740537	-3.064540	0.881647
H	6.559433	-1.090549	2.262569
H	5.953581	0.533810	1.939705
H	4.897147	-0.677558	2.662779
H	2.834393	-0.777963	1.736347
H	4.927855	0.678776	-1.708400
H	0.887151	0.505946	1.101213
H	2.964230	1.954347	-2.350398
H	0.541214	3.083162	-0.468743
H	0.687580	2.499893	-2.109322
H	-0.884510	0.780225	-1.633234
H	-5.845760	-2.162848	-0.007412
H	-4.513759	-2.747932	-0.980519
H	-5.434945	2.415881	0.935695
H	-4.008728	2.638685	1.961085
H	-3.991344	3.187711	0.274355
H	-4.631992	-2.856774	2.083023
H	-3.289813	-3.451984	1.107906
H	-4.868799	-4.217628	0.988424

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	1.711875
O2	C19	1.223477
N3	C16	1.444878
N3	C19	1.339242
N3	H39	1.008190
N4	C17	1.349322
N4	C22	1.447188
N4	N5	1.323357
N5	C18	1.321989
C6	C10	1.533558
C6	C9	1.533521
C6	C8	1.527620
C6	C7	1.524875
C7	C11	1.398220
C7	C12	1.391242
C8	H26	1.091771
C8	H25	1.091486
C8	H24	1.091824
C9	H27	1.091205
C9	H29	1.092399
C9	H28	1.091909
C10	H31	1.091970
C10	H32	1.091095
C10	H30	1.092402
C11	C14	1.383902
C11	H33	1.083527
C12	H34	1.081659
C12	C15	1.391238
C13	C15	1.386778
C13	C14	1.393244
C13	C16	1.508716
C14	H35	1.083453
C15	H36	1.084377
C16	H38	1.090737
C16	H37	1.090192
C17	C19	1.482160
C17	C20	1.381980
C18	C20	1.400426
C18	C21	1.489812
C21	H41	1.092429
C21	H40	1.090985
C21	C23	1.525998
C22	H44	1.086523
C22	H43	1.087670
C22	H42	1.085339
C23	H45	1.090366
C23	H46	1.090196
C23	H47	1.090499

Solvation input


CPCM Dielectric	-0.02572565Eh
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	-1400.18466950	Eh
Nuclear Repulsion	2040.46333557	Eh
Electronic Energy	-3440.64800507	Eh
One Electron Energy	-5965.64237045	Eh
Two Electron Energy	2524.99436538	Eh
Potential Energy	-2795.42271995	Eh
Kinetic Energy	1395.23805045	Eh
Virial Ratio	2.00354536
Dispersion correction	-0.022519321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.28233	-26.72037	0.56196
y	-7.02923	6.76649	-0.26274
z	6.69568	-8.00188	-1.30619
μ [Debye]			3.67549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1846695	Eh
Final Single Point Energy	-1400.20718883
CPCM Dielectric	-0.02572565	Eh
Nuclear Repulsion	2040.46333557	Eh
Dispersion correction	-0.022519321	Eh

Report data

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