Cyfluthrin_CONF59_water

Title:	Cyfluthrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455303
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_CONF59_water
Cl	-3.019334	5.349113	1.436977
Cl	-4.856690	5.632693	-0.767928
F	2.847242	-3.020992	2.576105
O	0.716585	1.073703	-1.657359
O	0.720985	2.142842	0.306556
O	0.801424	-3.362338	0.803802
N	2.915154	-0.158403	-3.782585
C	-2.318471	1.153065	0.026119
C	-2.193119	2.652217	0.037149
C	-1.331115	1.838861	-0.899835
C	-3.500518	0.493808	-0.640387
C	-1.832141	0.402863	1.241235
C	-3.227600	3.520658	-0.537020
C	0.116411	1.735579	-0.652505
C	-3.638208	4.671347	-0.020029
C	2.091468	0.761589	-1.479497
C	2.310537	-0.268854	-0.397071
C	2.531422	0.246723	-2.777310
C	1.484965	-1.386119	-0.328592
C	3.326667	-0.093175	0.528676
C	1.664916	-2.311539	0.681707
C	3.525279	-1.029204	1.533563
C	2.687711	-2.119407	1.603938
C	1.276923	-4.644186	0.653947
C	0.488384	-5.654675	1.188156
C	2.453734	-4.940795	-0.018775
C	0.888122	-6.974947	1.050673
C	2.843006	-6.268894	-0.141268
C	2.069074	-7.289869	0.390057
H	-1.674047	3.049441	0.901808
H	-1.612551	1.828908	-1.947097
H	-3.266140	-0.547016	-0.867632
H	-4.365316	0.501264	0.024691
H	-3.788474	0.973865	-1.574508
H	-1.042619	0.919578	1.782811
H	-2.661406	0.261817	1.935505
H	-1.462756	-0.586445	0.964724
H	-3.695094	3.207879	-1.462971
H	2.680849	1.660125	-1.269246
H	0.687541	-1.543467	-1.044932
H	3.964524	0.779217	0.477727
H	4.309648	-0.901054	2.267244
H	-0.429135	-5.407378	1.707049
H	3.066096	-4.161030	-0.453760
H	0.273146	-7.760438	1.469745
H	3.762226	-6.500486	-0.662936
H	2.380864	-8.320834	0.289494

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	1.721987
Cl2	C15	1.722857
F3	C23	1.335445
O4	C16	1.421040
O4	C14	1.344626
O5	C14	1.204646
O6	C24	1.375387
O6	C21	1.365542
N7	C18	1.149763
C8	C9	1.504424
C8	C10	1.517425
C8	C11	1.508670
C8	C12	1.508584
C9	C13	1.467655
C9	H30	1.083909
C9	C10	1.510807
C10	H31	1.084464
C10	C14	1.472131
C11	H34	1.089016
C11	H32	1.090820
C11	H33	1.090990
C12	H35	1.087954
C12	H36	1.090681
C12	H37	1.091620
C13	C15	1.326636
C13	H38	1.083405
C16	C18	1.463887
C16	C17	1.510447
C16	H39	1.094962
C17	C19	1.390877
C17	C20	1.385782
C19	C21	1.381842
C19	H40	1.083414
C20	C22	1.387586
C20	H41	1.081908
C21	C23	1.390516
C22	C23	1.376596
C22	H42	1.081640
C24	C26	1.387594
C24	C25	1.388618
C25	H43	1.082703
C25	C27	1.386294
C26	C28	1.389383
C26	H44	1.082697
C27	C29	1.389330
C27	H45	1.082041
C28	C29	1.386963
C28	H46	1.082006
C29	H47	1.081765

Solvation input


CPCM Dielectric	-0.03906749Eh
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	-2149.92525683	Eh
Nuclear Repulsion	2894.53241260	Eh
Electronic Energy	-5044.45766943	Eh
One Electron Energy	-8702.26290249	Eh
Two Electron Energy	3657.80523306	Eh
Potential Energy	-4293.37706315	Eh
Kinetic Energy	2143.45180632	Eh
Virial Ratio	2.00302011
Dispersion correction	-0.024726595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61379	-5.89421	-0.28041
y	-33.04470	32.41206	-0.63263
z	-1.73108	2.02072	0.28964
μ [Debye]			1.90677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92525683	Eh
Final Single Point Energy	-2149.94998342
CPCM Dielectric	-0.03906749	Eh
Nuclear Repulsion	2894.5324126	Eh
Dispersion correction	-0.024726595	Eh

Report data

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