Tebufenpyrad_CONF148_octanol

Title:	Tebufenpyrad_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345509
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_CONF148_octanol
Cl	-1.482382	-1.755136	0.400739
O	-2.009660	2.808372	0.749200
N	-0.523106	1.316898	-0.053120
N	-4.117608	1.016478	-0.062661
N	-4.902754	-0.045429	-0.140726
C	5.596276	-0.921238	-0.112933
C	4.290750	-0.136955	-0.032569
C	5.678059	-2.023321	0.941259
C	6.770853	0.041259	0.104326
C	5.718841	-1.571690	-1.496787
C	3.323310	-0.370702	0.943610
C	4.030884	0.876164	-0.957059
C	1.900578	1.374897	0.065072
C	2.150760	0.371018	0.993611
C	2.858433	1.614363	-0.913719
C	0.631649	2.178607	0.119320
C	-2.819982	0.682780	0.121757
C	-4.137353	-1.112213	-0.000605
C	-1.756226	1.698837	0.297142
C	-2.809152	-0.700449	0.160722
C	-4.669588	-2.505328	-0.024074
C	-4.713091	2.330903	-0.186321
C	-6.183716	-2.584804	-0.131372
H	5.648214	-1.627580	1.958342
H	4.872860	-2.753863	0.839922
H	6.620257	-2.563864	0.833682
H	6.713231	0.522721	1.082598
H	7.720811	-0.495893	0.054932
H	6.801375	0.828330	-0.651098
H	5.725422	-0.834716	-2.301265
H	6.649494	-2.138834	-1.570298
H	4.894305	-2.261980	-1.686335
H	3.471253	-1.140282	1.689129
H	4.752053	1.099797	-1.733849
H	1.426880	0.162045	1.773083
H	2.689307	2.389092	-1.652592
H	0.547478	2.684703	1.082963
H	0.649231	2.957870	-0.647685
H	-0.384577	0.449802	-0.548501
H	-4.211826	-3.045477	-0.857981
H	-4.335775	-3.025505	0.878081
H	-4.184160	2.931412	-0.922053
H	-5.735986	2.186795	-0.521201
H	-4.721653	2.852651	0.767630
H	-6.675075	-2.095884	0.710143
H	-6.501772	-3.627202	-0.139843
H	-6.550110	-2.119893	-1.046654

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	1.711809
O2	C19	1.224603
N3	H39	1.008191
N3	C16	1.451116
N3	C19	1.337590
N4	C22	1.448311
N4	C17	1.352478
N4	N5	1.322949
N5	C18	1.320417
C6	C10	1.534002
C6	C8	1.527284
C6	C7	1.525109
C6	C9	1.534025
C7	C11	1.394096
C7	C12	1.395931
C8	H24	1.091769
C8	H26	1.091557
C8	H25	1.091928
C9	H27	1.091853
C9	H29	1.091365
C9	H28	1.092425
C10	H30	1.091036
C10	H31	1.092324
C10	H32	1.091920
C11	C14	1.388352
C11	H33	1.081637
C12	H34	1.083282
C12	C15	1.386166
C13	C14	1.390161
C13	C15	1.390274
C13	C16	1.503021
C14	H35	1.084089
C15	H36	1.083855
C16	H38	1.093552
C16	H37	1.091708
C17	C19	1.481455
C17	C20	1.383820
C18	C21	1.491507
C18	C20	1.399891
C21	H41	1.093572
C21	C23	1.520004
C21	H40	1.093941
C22	H42	1.087051
C22	H43	1.085922
C22	H44	1.087344
C23	H47	1.090013
C23	H46	1.089874
C23	H45	1.090240

Solvation input


CPCM Dielectric	-0.02362746Eh
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	-1400.18473446	Eh
Nuclear Repulsion	2008.23259841	Eh
Electronic Energy	-3408.41733287	Eh
One Electron Energy	-5900.90490475	Eh
Two Electron Energy	2492.48757187	Eh
Potential Energy	-2795.40842288	Eh
Kinetic Energy	1395.22368842	Eh
Virial Ratio	2.00355574
Dispersion correction	-0.021651783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.30191	-25.08424	1.21767
y	-5.52422	4.83279	-0.69143
z	-4.16138	3.30437	-0.85701
μ [Debye]			4.17294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18473446	Eh
Final Single Point Energy	-1400.20638624
CPCM Dielectric	-0.02362746	Eh
Nuclear Repulsion	2008.23259841	Eh
Dispersion correction	-0.021651783	Eh

Report data

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