Cyfluthrin_CONF342_water

Title:	Cyfluthrin_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455265
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_CONF342_water
Cl	-3.942686	4.406299	-2.776123
Cl	-5.879169	2.354478	-2.175939
F	4.310097	-3.746533	1.480144
O	0.714198	1.188708	0.185554
O	0.624238	3.240121	-0.684713
O	2.040415	-3.763319	-0.076364
N	2.410171	1.202023	-2.768768
C	-1.977129	3.419826	1.089119
C	-2.334357	3.204530	-0.350915
C	-1.331641	2.281682	0.319503
C	-2.945303	3.010662	2.171953
C	-1.192295	4.659148	1.439788
C	-3.628278	2.643975	-0.757198
C	0.070906	2.330564	-0.117339
C	-4.370990	3.079105	-1.766791
C	2.087051	1.112214	-0.171492
C	2.645093	-0.196872	0.321543
C	2.241982	1.185627	-1.630680
C	2.040297	-1.397452	-0.038936
C	3.790336	-0.199144	1.101541
C	2.594509	-2.598418	0.362393
C	4.352706	-1.400929	1.509076
C	3.760519	-2.581816	1.124725
C	1.754004	-4.767936	0.820079
C	1.419160	-4.520089	2.143510
C	1.779552	-6.061694	0.319682
C	1.127431	-5.593303	2.975066
C	1.474481	-7.121399	1.160445
C	1.155377	-6.894310	2.492852
H	-1.897689	3.925359	-1.032790
H	-1.688034	1.293009	0.584593
H	-3.715684	3.773058	2.299076
H	-3.441125	2.062383	1.969272
H	-2.420389	2.907294	3.122635
H	-1.884960	5.456896	1.712432
H	-0.545759	4.476345	2.299659
H	-0.577478	5.028982	0.622934
H	-4.013219	1.801194	-0.195549
H	2.650077	1.942965	0.264386
H	1.146869	-1.413822	-0.652042
H	4.258413	0.733461	1.387200
H	5.253888	-1.418854	2.107370
H	1.379775	-3.510504	2.533591
H	2.040069	-6.235409	-0.716691
H	0.873986	-5.403403	4.009768
H	1.498902	-8.130525	0.770739
H	0.928912	-7.724012	3.148725

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	1.721522
Cl2	C15	1.722524
F3	C23	1.336011
O4	C14	1.345141
O4	C16	1.420584
O5	C14	1.206393
O6	C24	1.376552
O6	C21	1.362543
N7	C18	1.150565
C8	C11	1.509074
C8	C12	1.508261
C8	C9	1.499221
C8	C10	1.518004
C9	H30	1.084079
C9	C10	1.518732
C9	C13	1.467487
C10	H31	1.083865
C10	C14	1.469816
C11	H32	1.091281
C11	H34	1.090879
C11	H33	1.089106
C12	H37	1.087211
C12	H35	1.091110
C12	H36	1.091240
C13	H38	1.083471
C13	C15	1.326739
C16	H39	1.094137
C16	C18	1.469225
C16	C17	1.506055
C17	C20	1.385635
C17	C19	1.391803
C19	H40	1.083688
C19	C21	1.382221
C20	H41	1.081873
C20	C22	1.388032
C21	C23	1.393200
C22	C23	1.375829
C22	H42	1.081853
C24	C25	1.387450
C24	C26	1.387393
C25	C27	1.388661
C25	H43	1.083040
C26	H44	1.082643
C26	C28	1.386696
C27	C29	1.387779
C27	H45	1.082083
C28	C29	1.388778
C28	H46	1.082036
C29	H47	1.081601

Solvation input


CPCM Dielectric	-0.04228302Eh
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	-2149.92579789	Eh
Nuclear Repulsion	2820.16074266	Eh
Electronic Energy	-4970.08654055	Eh
One Electron Energy	-8553.66532725	Eh
Two Electron Energy	3583.57878670	Eh
Potential Energy	-4293.37086750	Eh
Kinetic Energy	2143.44506961	Eh
Virial Ratio	2.00302351
Dispersion correction	-0.022509458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24220	-9.39990	-0.15770
y	-5.94941	5.54229	-0.40712
z	27.88517	-24.09084	3.79433
μ [Debye]			9.70805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92579789	Eh
Final Single Point Energy	-2149.94830734
CPCM Dielectric	-0.04228302	Eh
Nuclear Repulsion	2820.16074266	Eh
Dispersion correction	-0.022509458	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License