Cyfluthrin_CONF351_water

Title:	Cyfluthrin_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455267
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_CONF351_water
Cl	-2.502502	0.769139	-2.014986
Cl	-5.288006	0.460062	-1.313485
F	4.869309	-3.185586	1.339979
O	0.890738	1.392398	0.232822
O	0.438664	3.399388	-0.633287
O	2.507392	-3.457214	0.171314
N	2.084348	1.447072	-2.948940
C	-1.928526	3.287633	1.482679
C	-2.424981	2.986078	0.112904
C	-1.226784	2.228762	0.640025
C	-2.688230	2.746981	2.668886
C	-1.274600	4.620524	1.742076
C	-3.687746	2.253019	-0.123159
C	0.083180	2.445152	0.014401
C	-3.809947	1.290520	-1.026229
C	2.192312	1.429705	-0.332478
C	2.921152	0.189174	0.114775
C	2.108593	1.459917	-1.798830
C	2.336433	-1.058090	-0.079201
C	4.167219	0.296319	0.712099
C	2.993988	-2.198129	0.347103
C	4.840730	-0.846304	1.121601
C	4.244091	-2.073865	0.943348
C	1.174342	-3.706295	0.409952
C	0.495518	-3.134080	1.478361
C	0.545112	-4.603622	-0.439080
C	-0.835910	-3.466816	1.685007
C	-0.783515	-4.934714	-0.212250
C	-1.480610	-4.364722	0.844606
H	-2.190836	3.733875	-0.640982
H	-1.403938	1.208694	0.960800
H	-2.030136	2.661245	3.534865
H	-3.504790	3.419581	2.937766
H	-3.114578	1.761454	2.478691
H	-0.506991	4.534405	2.512756
H	-0.819412	5.055512	0.855212
H	-2.024345	5.326890	2.102164
H	-4.565467	2.529296	0.450411
H	2.737798	2.322853	-0.012178
H	1.370618	-1.146395	-0.563298
H	4.619388	1.267667	0.862580
H	5.812872	-0.779988	1.591808
H	0.989927	-2.441929	2.148294
H	1.090921	-5.040411	-1.265914
H	-1.367867	-3.022134	2.516120
H	-1.274876	-5.636474	-0.873190
H	-2.517983	-4.620168	1.014435

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	1.720143
Cl2	C15	1.719545
F3	C23	1.335716
O4	C14	1.344674
O4	C16	1.419525
O5	C14	1.206828
O6	C21	1.361239
O6	C24	1.376957
N7	C18	1.150437
C8	C10	1.524374
C8	C12	1.507151
C8	C11	1.508821
C8	C9	1.487846
C9	C10	1.512303
C9	H30	1.087368
C9	C13	1.479080
C10	H31	1.083891
C10	C14	1.467731
C11	H32	1.091035
C11	H33	1.091539
C11	H34	1.090509
C12	H35	1.091141
C12	H37	1.091208
C12	H36	1.087630
C13	H38	1.084300
C13	C15	1.325471
C16	C18	1.469051
C16	H39	1.094468
C16	C17	1.506705
C17	C20	1.385987
C17	C19	1.391111
C19	C21	1.383403
C19	H40	1.083949
C20	C22	1.388127
C20	H41	1.081951
C21	C23	1.390578
C22	H42	1.081921
C22	C23	1.376466
C24	C25	1.389147
C24	C26	1.386355
C25	H43	1.082739
C25	C27	1.387846
C26	H44	1.082750
C26	C28	1.387921
C27	C29	1.388577
C27	H45	1.082344
C28	C29	1.388444
C28	H46	1.082009
C29	H47	1.081775

Solvation input


CPCM Dielectric	-0.04114658Eh
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	-2149.92383158	Eh
Nuclear Repulsion	2992.30122136	Eh
Electronic Energy	-5142.22505294	Eh
One Electron Energy	-8898.26437514	Eh
Two Electron Energy	3756.03932220	Eh
Potential Energy	-4293.37781823	Eh
Kinetic Energy	2143.45398665	Eh
Virial Ratio	2.00301842
Dispersion correction	-0.024625048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95697	1.08659	-0.87038
y	12.57247	-11.78671	0.78576
z	22.32619	-19.04242	3.28377
μ [Debye]			8.86287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92383158	Eh
Final Single Point Energy	-2149.94845663
CPCM Dielectric	-0.04114658	Eh
Nuclear Repulsion	2992.30122136	Eh
Dispersion correction	-0.024625048	Eh

Report data

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