Tebufenpyrad_CONF48_octanol

Title:	Tebufenpyrad_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345500
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_CONF48_octanol
Cl	-1.540208	-1.572572	0.891156
O	-1.494072	2.514021	-1.087715
N	-0.703250	1.586499	0.822569
N	-3.948122	1.040814	-0.591296
N	-4.778146	0.013343	-0.508891
C	5.212059	-1.057432	-0.337109
C	3.985092	-0.199575	-0.047608
C	5.006709	-1.974395	-1.541806
C	5.522813	-1.931196	0.884238
C	6.410595	-0.144989	-0.625514
C	2.826468	-0.247727	-0.820130
C	3.990586	0.685098	1.032326
C	1.737322	1.416525	0.553193
C	1.723744	0.544078	-0.527711
C	2.889409	1.472554	1.330341
C	0.554511	2.297030	0.874078
C	-2.713922	0.740452	-0.132368
C	-4.098460	-0.999408	-0.000032
C	-1.585125	1.699321	-0.179522
C	-2.786600	-0.584266	0.258050
C	-4.699491	-2.346812	0.204656
C	-4.434973	2.293795	-1.128914
C	-4.290186	-3.342704	-0.877020
H	4.819628	-1.414800	-2.460404
H	5.905100	-2.572208	-1.706086
H	4.177808	-2.670006	-1.396277
H	6.397964	-2.556266	0.692649
H	5.737716	-1.336376	1.773368
H	4.688146	-2.593817	1.122057
H	6.644961	0.505255	0.218818
H	7.302400	-0.740041	-0.835493
H	6.225694	0.491323	-1.493334
H	2.761874	-0.910909	-1.672144
H	4.865248	0.761666	1.667201
H	0.849089	0.470936	-1.163369
H	2.929272	2.138934	2.184778
H	0.672314	2.725423	1.870474
H	0.503443	3.135494	0.179593
H	-0.874318	0.916718	1.556689
H	-4.406630	-2.729769	1.184970
H	-5.785822	-2.245348	0.221069
H	-4.126477	3.129503	-0.506602
H	-4.080152	2.449775	-2.145368
H	-5.519518	2.242922	-1.134853
H	-4.607577	-3.005275	-1.864149
H	-4.746848	-4.316011	-0.694147
H	-3.209460	-3.485976	-0.904271

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	1.712035
O2	C19	1.223455
N3	C16	1.445500
N3	C19	1.339634
N3	H39	1.008367
N4	C17	1.350586
N4	C22	1.447763
N4	N5	1.323415
N5	C18	1.321581
C6	C9	1.533532
C6	C8	1.527837
C6	C7	1.524853
C6	C10	1.533694
C7	C11	1.393384
C7	C12	1.396042
C8	H24	1.091773
C8	H25	1.091547
C8	H26	1.091847
C9	H28	1.091122
C9	H27	1.092386
C9	H29	1.091922
C10	H30	1.091165
C10	H32	1.091876
C10	H31	1.092472
C11	C14	1.388692
C11	H33	1.081624
C12	H34	1.083496
C12	C15	1.386178
C13	C15	1.390828
C13	C14	1.389137
C13	C16	1.509072
C14	H35	1.083712
C15	H36	1.084303
C16	H37	1.090964
C16	H38	1.089926
C17	C19	1.481835
C17	C20	1.382963
C18	C20	1.399974
C18	C21	1.489508
C21	H40	1.092446
C21	H41	1.091183
C21	C23	1.526222
C22	H42	1.086669
C22	H43	1.087845
C22	H44	1.085754
C23	H45	1.090421
C23	H47	1.090522
C23	H46	1.090555

Solvation input


CPCM Dielectric	-0.02515832Eh
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	-1400.18440881	Eh
Nuclear Repulsion	2042.13805184	Eh
Electronic Energy	-3442.32246065	Eh
One Electron Energy	-5968.96914569	Eh
Two Electron Energy	2526.64668503	Eh
Potential Energy	-2795.41611438	Eh
Kinetic Energy	1395.23170557	Eh
Virial Ratio	2.00354974
Dispersion correction	-0.022520975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.44484	-26.80985	0.63499
y	-8.06695	7.83565	-0.23130
z	-5.68082	6.97424	1.29343
μ [Debye]			3.70933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18440881	Eh
Final Single Point Energy	-1400.20692979
CPCM Dielectric	-0.02515832	Eh
Nuclear Repulsion	2042.13805184	Eh
Dispersion correction	-0.022520975	Eh

Report data

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