Cyfluthrin_CONF105_water

Title:	Cyfluthrin_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455194
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_CONF105_water
Cl	-5.207383	2.751298	0.986160
Cl	-5.279322	5.315491	-0.333797
F	3.515219	-3.663284	-1.301316
O	1.103363	2.060800	-0.160416
O	-0.451753	0.761211	0.781219
O	3.237478	-3.271447	1.394944
N	4.224790	2.920002	0.458861
C	-1.975841	1.604787	-1.867806
C	-2.562728	2.292123	-0.668684
C	-1.067643	2.351756	-0.907944
C	-2.131742	2.217277	-3.238173
C	-1.984571	0.096499	-1.891756
C	-3.333289	3.535968	-0.790348
C	-0.160280	1.628740	-0.002900
C	-4.452383	3.817710	-0.135642
C	2.100972	1.404261	0.607556
C	2.435502	0.029093	0.078691
C	3.278840	2.268595	0.516056
C	2.607641	-1.020306	0.970788
C	2.601196	-0.176025	-1.284316
C	2.976263	-2.270366	0.505541
C	2.950535	-1.430755	-1.758509
C	3.147526	-2.457236	-0.860536
C	2.514065	-4.440174	1.337848
C	3.107960	-5.551869	1.920724
C	1.249152	-4.521894	0.773897
C	2.429158	-6.760104	1.929399
C	0.585264	-5.742525	0.785698
C	1.167513	-6.864213	1.356762
H	-2.869650	1.623452	0.127357
H	-0.672020	3.285803	-1.290012
H	-3.113700	1.978442	-3.650003
H	-2.020635	3.300444	-3.239363
H	-1.380159	1.811320	-3.916672
H	-1.099617	-0.286492	-2.403095
H	-2.026498	-0.352485	-0.901879
H	-2.859606	-0.251038	-2.442971
H	-2.960633	4.297454	-1.465141
H	1.817255	1.346470	1.663365
H	2.472229	-0.868331	2.034817
H	2.469380	0.634609	-1.988794
H	3.088848	-1.606345	-2.817076
H	4.093329	-5.468750	2.361384
H	0.770220	-3.655505	0.335150
H	2.895362	-7.626108	2.380655
H	-0.400274	-5.808023	0.343724
H	0.643081	-7.810226	1.357841

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	1.722121
Cl2	C15	1.722336
F3	C23	1.335678
O4	C16	1.419876
O4	C14	1.344723
O5	C14	1.205158
O6	C21	1.364344
O6	C24	1.375685
N7	C18	1.149967
C8	C12	1.508503
C8	C10	1.517933
C8	C11	1.509091
C8	C9	1.501586
C9	C10	1.515282
C9	C13	1.468236
C9	H30	1.083976
C10	H31	1.083945
C10	C14	1.471450
C11	H34	1.090889
C11	H33	1.088851
C11	H32	1.091278
C12	H35	1.091464
C12	H37	1.091012
C12	H36	1.087750
C13	C15	1.326797
C13	H38	1.083549
C16	H39	1.094791
C16	C18	1.463837
C16	C17	1.510859
C17	C20	1.388278
C17	C19	1.388059
C19	H40	1.083324
C19	C21	1.383831
C20	H41	1.082032
C20	C22	1.386090
C21	C23	1.389395
C22	H42	1.081909
C22	C23	1.377978
C24	C26	1.387344
C24	C25	1.388640
C25	H43	1.082609
C25	C27	1.385886
C26	H44	1.082823
C26	C28	1.389542
C27	C29	1.389424
C27	H45	1.082100
C28	H46	1.082089
C28	C29	1.386835
C29	H47	1.081652

Solvation input


CPCM Dielectric	-0.03940882Eh
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	-2149.92548226	Eh
Nuclear Repulsion	2862.75343581	Eh
Electronic Energy	-5012.67891807	Eh
One Electron Energy	-8638.50828123	Eh
Two Electron Energy	3625.82936315	Eh
Potential Energy	-4293.37118371	Eh
Kinetic Energy	2143.44570145	Eh
Virial Ratio	2.00302307
Dispersion correction	-0.023799484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78051	-10.79953	-1.01902
y	-21.75304	21.25488	-0.49816
z	-12.06602	10.49077	-1.57526
μ [Debye]			4.93397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92548226	Eh
Final Single Point Energy	-2149.94928174
CPCM Dielectric	-0.03940882	Eh
Nuclear Repulsion	2862.75343581	Eh
Dispersion correction	-0.023799484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License