Cyfluthrin_CONF24_octanol

Title:	Cyfluthrin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455092
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF24_octanol
Cl	-5.031691	2.301226	1.052749
Cl	-5.368205	4.423642	-0.871104
F	4.343346	-3.302652	-1.582914
O	1.236626	1.852263	-0.159401
O	-0.151000	0.562174	1.030384
O	3.021441	-3.439262	0.736180
N	4.043348	3.389842	0.689664
C	-1.826271	0.690577	-1.615313
C	-2.427681	1.610693	-0.592735
C	-0.948864	1.711929	-0.912763
C	-2.068629	0.932728	-3.085423
C	-1.733784	-0.775949	-1.269115
C	-3.300391	2.727884	-0.974294
C	0.038660	1.299224	0.097769
C	-4.410397	3.091679	-0.344448
C	2.333036	1.417133	0.642781
C	2.934748	0.161745	0.066848
C	3.284401	2.528852	0.650612
C	2.716106	-1.048895	0.707611
C	3.636794	0.201538	-1.133277
C	3.187541	-2.226279	0.146350
C	4.128261	-0.967352	-1.687234
C	3.889180	-2.167158	-1.048611
C	1.766918	-3.803517	1.157477
C	1.690387	-4.573079	2.308909
C	0.620760	-3.460779	0.451706
C	0.450094	-5.003157	2.757709
C	-0.613037	-3.890456	0.918951
C	-0.706360	-4.659451	2.070798
H	-2.654567	1.139884	0.357218
H	-0.642655	2.550723	-1.527809
H	-1.314243	0.413920	-3.679287
H	-3.045545	0.544953	-3.380073
H	-2.028953	1.985764	-3.361721
H	-0.860501	-1.232108	-1.739868
H	-1.682800	-0.964840	-0.199547
H	-2.617648	-1.291569	-1.649315
H	-3.020522	3.314774	-1.841221
H	2.024679	1.254008	1.679767
H	2.175693	-1.082559	1.645783
H	3.812614	1.140227	-1.643956
H	4.681218	-0.952491	-2.617277
H	2.593524	-4.831795	2.847385
H	0.678116	-2.870288	-0.454264
H	0.390740	-5.603178	3.656582
H	-1.506716	-3.623585	0.369120
H	-1.672233	-4.991115	2.428153

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	C15	1.721331
Cl2	C15	1.723046
F3	C23	1.334576
O4	C14	1.344288
O4	C16	1.426516
O5	C14	1.203738
O6	C24	1.372589
O6	C21	1.358976
N7	C18	1.148403
C8	C10	1.518743
C8	C11	1.509503
C8	C9	1.501324
C8	C12	1.509671
C9	C10	1.516432
C9	H30	1.084227
C9	C13	1.468103
C10	C14	1.471973
C10	H31	1.084261
C11	H34	1.089403
C11	H33	1.091583
C11	H32	1.091299
C12	H36	1.087315
C12	H35	1.091931
C12	H37	1.091619
C13	H38	1.083665
C13	C15	1.327089
C16	C17	1.506571
C16	H39	1.094090
C16	C18	1.463242
C17	C19	1.387094
C17	C20	1.390954
C19	H40	1.083211
C19	C21	1.386902
C20	H41	1.082979
C20	C22	1.383731
C21	C23	1.386984
C22	H42	1.082110
C22	C23	1.380048
C24	C25	1.387039
C24	C26	1.388978
C25	H43	1.082842
C25	C27	1.387341
C26	H44	1.082936
C26	C28	1.387514
C27	H45	1.082368
C27	C29	1.388296
C28	C29	1.388097
C28	H46	1.082680
C29	H47	1.081949

Solvation input


CPCM Dielectric	-0.03206722Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93873175	Eh
Nuclear Repulsion	2942.37806273	Eh
Electronic Energy	-5092.31679448	Eh
One Electron Energy	-8797.45808268	Eh
Two Electron Energy	3705.14128820	Eh
Potential Energy	-4293.40695608	Eh
Kinetic Energy	2143.46822433	Eh
Virial Ratio	2.00301871
Dispersion correction	-0.025581478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13134	-7.06072	-0.92938
y	-20.03437	19.22086	-0.81351
z	-7.12248	5.86327	-1.25920
μ [Debye]			4.48334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93873175	Eh
Final Single Point Energy	-2149.96431323
CPCM Dielectric	-0.03206722	Eh
Nuclear Repulsion	2942.37806273	Eh
Dispersion correction	-0.025581478	Eh

Report data

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