Cyfluthrin_CONF87_water

Title:	Cyfluthrin_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455322
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_CONF87_water
Cl	-0.930867	0.067139	2.507735
Cl	-3.682539	-0.748668	2.823919
F	3.462581	-3.053961	1.103401
O	0.825905	2.232559	-0.842412
O	1.161857	2.950201	1.242928
O	1.674088	-2.910383	-0.838559
N	2.684687	2.089409	-3.558417
C	-2.117521	2.881134	-0.557868
C	-1.885560	1.493812	-0.070582
C	-1.063307	2.630920	0.510065
C	-3.336084	3.620265	-0.055898
C	-1.760141	3.240159	-1.979302
C	-2.859862	0.780562	0.782524
C	0.399144	2.638903	0.359977
C	-2.535841	0.127706	1.888382
C	2.217755	1.979520	-0.989038
C	2.579188	0.626036	-0.432028
C	2.465463	2.043517	-2.430457
C	1.928964	-0.504197	-0.918801
C	3.524587	0.515364	0.574490
C	2.227556	-1.749324	-0.395828
C	3.836932	-0.733546	1.094749
C	3.183381	-1.843835	0.610676
C	0.353089	-2.907063	-1.233711
C	-0.640620	-2.399540	-0.407975
C	0.046940	-3.477936	-2.457759
C	-1.961798	-2.464177	-0.825620
C	-1.280755	-3.544180	-2.859158
C	-2.286545	-3.034710	-2.050113
H	-1.349693	0.840723	-0.756051
H	-1.351773	2.957723	1.502313
H	-4.209516	3.367062	-0.659217
H	-3.570315	3.388861	0.983710
H	-3.184474	4.698127	-0.128798
H	-1.393692	4.265755	-2.043596
H	-1.016685	2.582487	-2.421594
H	-2.657041	3.174084	-2.597440
H	-3.895296	0.751636	0.462516
H	2.822844	2.761377	-0.520131
H	1.194155	-0.417855	-1.711535
H	4.023327	1.396247	0.956050
H	4.571039	-0.840055	1.882277
H	-0.390195	-1.967564	0.552589
H	0.835726	-3.870094	-3.086750
H	-2.740706	-2.075811	-0.182648
H	-1.524994	-3.992082	-3.813259
H	-3.318955	-3.085401	-2.368680

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	1.721397
Cl2	C15	1.719935
F3	C23	1.336090
O4	C16	1.422243
O4	C14	1.339022
O5	C14	1.207576
O6	C21	1.360292
O6	C24	1.378838
N7	C18	1.149982
C8	C9	1.488595
C8	C10	1.521333
C8	C11	1.511021
C8	C12	1.509004
C9	C10	1.518639
C9	H30	1.087909
C9	C13	1.478438
C10	H31	1.083775
C10	C14	1.470154
C11	H34	1.090911
C11	H33	1.090503
C11	H32	1.091324
C12	H35	1.090993
C12	H36	1.086684
C12	H37	1.091279
C13	C15	1.324437
C13	H38	1.084143
C16	H39	1.094215
C16	C18	1.463948
C16	C17	1.507585
C17	C19	1.391821
C17	C20	1.385318
C19	H40	1.084355
C19	C21	1.383112
C20	H41	1.081797
C20	C22	1.388526
C21	C23	1.391253
C22	H42	1.081877
C22	C23	1.376298
C24	C25	1.388120
C24	C26	1.384889
C25	H43	1.082589
C25	C27	1.387125
C26	H44	1.082405
C26	C28	1.388626
C27	C29	1.389371
C27	H45	1.082099
C28	H46	1.081932
C28	C29	1.387706
C29	H47	1.081631

Solvation input


CPCM Dielectric	-0.03763142Eh
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	-2149.92016442	Eh
Nuclear Repulsion	3161.02705263	Eh
Electronic Energy	-5310.94721705	Eh
One Electron Energy	-9234.87031433	Eh
Two Electron Energy	3923.92309728	Eh
Potential Energy	-4293.38790114	Eh
Kinetic Energy	2143.46773672	Eh
Virial Ratio	2.00301028
Dispersion correction	-0.030463671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.84480	10.92918	-1.91562
y	16.96997	-16.15648	0.81349
z	-21.19490	21.06612	-0.12878
μ [Debye]			5.30009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92016442	Eh
Final Single Point Energy	-2149.95062809
CPCM Dielectric	-0.03763142	Eh
Nuclear Repulsion	3161.02705263	Eh
Dispersion correction	-0.030463671	Eh

Report data

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