Cyfluthrin_CONF5_water

Title:	Cyfluthrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455294
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_CONF5_water
Cl	-2.395091	-0.633794	-2.505633
Cl	-4.688913	-0.995433	-0.797850
F	3.620602	-2.899728	-1.583823
O	1.170436	2.028951	1.352937
O	1.121552	2.414005	-0.843027
O	1.961973	-2.993610	0.481678
N	3.840906	3.955559	0.531445
C	-1.808639	3.343972	-0.308408
C	-1.835671	1.911787	-0.741840
C	-0.926198	2.338638	0.405438
C	-2.942779	3.904634	0.516854
C	-1.227854	4.356755	-1.264457
C	-2.974258	1.031246	-0.460903
C	0.527287	2.275122	0.196243
C	-3.299606	-0.046219	-1.164077
C	2.572215	1.795865	1.280603
C	2.910668	0.558850	0.480588
C	3.272231	3.000161	0.824628
C	2.292425	-0.624627	0.871872
C	3.783639	0.566915	-0.594915
C	2.516473	-1.793334	0.165305
C	4.039054	-0.609245	-1.286197
C	3.398091	-1.766492	-0.910487
C	0.730522	-3.025869	1.101757
C	0.599219	-3.848022	2.209203
C	-0.351880	-2.308473	0.608067
C	-0.636646	-3.954063	2.833457
C	-1.576120	-2.414498	1.250863
C	-1.724877	-3.233390	2.362839
H	-1.309247	1.712996	-1.668328
H	-1.251749	2.067238	1.402624
H	-3.285789	3.226413	1.297133
H	-2.623731	4.825405	1.006911
H	-3.794954	4.146783	-0.120114
H	-0.526037	3.928732	-1.975202
H	-2.038078	4.807896	-1.839238
H	-0.722636	5.158313	-0.723460
H	-3.613739	1.274331	0.378938
H	2.870917	1.645710	2.321065
H	1.627123	-0.632171	1.726597
H	4.272113	1.477117	-0.915912
H	4.717059	-0.620243	-2.129348
H	1.453208	-4.402299	2.576991
H	-0.248472	-1.676095	-0.265288
H	-0.742169	-4.597890	3.696673
H	-2.422295	-1.856204	0.874316
H	-2.684626	-3.310456	2.855781

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	1.721384
Cl2	C15	1.722006
F3	C23	1.336831
O4	C16	1.422865
O4	C14	1.346173
O5	C14	1.205206
O6	C21	1.359494
O6	C24	1.379134
N7	C18	1.149840
C8	C12	1.508996
C8	C9	1.496579
C8	C10	1.516237
C8	C11	1.510521
C9	H30	1.083983
C9	C10	1.524988
C9	C13	1.466512
C10	H31	1.083523
C10	C14	1.469835
C11	H34	1.091131
C11	H33	1.090764
C11	H32	1.089254
C12	H35	1.086696
C12	H37	1.091063
C12	H36	1.091038
C13	C15	1.327116
C13	H38	1.083217
C16	C17	1.511549
C16	H39	1.092854
C16	C18	1.465696
C17	C20	1.385226
C17	C19	1.391383
C19	H40	1.083161
C19	C21	1.383947
C20	H41	1.081718
C20	C22	1.387970
C21	C23	1.391150
C22	H42	1.081996
C22	C23	1.375214
C24	C26	1.389238
C24	C25	1.385501
C25	H43	1.082492
C25	C27	1.388632
C26	H44	1.083210
C26	C28	1.386792
C27	H45	1.082031
C27	C29	1.387479
C28	H46	1.081431
C28	C29	1.388958
C29	H47	1.081688

Solvation input


CPCM Dielectric	-0.03922809Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92375511	Eh
Nuclear Repulsion	3082.17650512	Eh
Electronic Energy	-5232.10026023	Eh
One Electron Energy	-9077.56007223	Eh
Two Electron Energy	3845.45981200	Eh
Potential Energy	-4293.37901763	Eh
Kinetic Energy	2143.45526252	Eh
Virial Ratio	2.00301779
Dispersion correction	-0.027535322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97551	2.15799	-1.81752
y	21.01231	-20.84352	0.16880
z	14.34538	-12.16290	2.18248
μ [Debye]			7.23189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92375511	Eh
Final Single Point Energy	-2149.95129044
CPCM Dielectric	-0.03922809	Eh
Nuclear Repulsion	3082.17650512	Eh
Dispersion correction	-0.027535322	Eh

Report data

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