Cyfluthrin_beta_CONF111_water

Title:	Cyfluthrin_beta_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455612
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_beta_CONF111_water
Cl	-2.433639	6.182151	0.113653
Cl	-4.652755	5.693353	1.890478
F	2.757078	-2.982252	-2.934711
O	0.294796	0.673789	1.470839
O	0.682383	2.158303	-0.155626
O	0.879911	-3.761854	-1.118436
N	2.123448	-0.922134	3.711172
C	-2.391844	1.739457	-0.659961
C	-2.163151	3.041088	0.049047
C	-1.556046	1.767066	0.607548
C	-1.739985	1.549102	-2.007713
C	-3.725320	1.041694	-0.550934
C	-3.214289	3.700027	0.832576
C	-0.096852	1.592081	0.569495
C	-3.400865	5.010473	0.923375
C	1.672848	0.312864	1.453021
C	1.995575	-0.586653	0.287766
C	1.905377	-0.374657	2.723741
C	1.319998	-1.794748	0.144646
C	2.935551	-0.197431	-0.652784
C	1.579936	-2.602566	-0.944195
C	3.206207	-1.007518	-1.746558
C	2.520601	-2.193401	-1.883753
C	1.547675	-4.959270	-1.010526
C	2.765741	-5.090302	-0.358052
C	0.916466	-6.063247	-1.568410
C	3.356792	-6.345537	-0.280160
C	1.517649	-7.308765	-1.476674
C	2.742252	-7.457012	-0.837161
H	-1.456461	3.700787	-0.441380
H	-2.039779	1.344243	1.480408
H	-2.454004	1.808387	-2.790890
H	-0.859571	2.169684	-2.154391
H	-1.453542	0.506536	-2.156172
H	-4.446395	1.493268	-1.234369
H	-3.619610	-0.008442	-0.827259
H	-4.145844	1.073383	0.453101
H	-3.891774	3.071727	1.398535
H	2.316749	1.197918	1.441222
H	0.586236	-2.118220	0.873967
H	3.462171	0.741049	-0.541361
H	3.932830	-0.713816	-2.492229
H	3.257771	-4.238877	0.095016
H	-0.036013	-5.945394	-2.069509
H	4.307878	-6.447163	0.226024
H	1.025098	-8.167505	-1.913632
H	3.210628	-8.429950	-0.772002

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	1.721629
Cl2	C15	1.723033
F3	C23	1.335185
O4	C14	1.345016
O4	C16	1.424644
O5	C14	1.205660
O6	C21	1.365410
O6	C24	1.375267
N7	C18	1.149916
C8	C9	1.499745
C8	C10	1.518519
C8	C12	1.508946
C8	C11	1.509169
C9	H30	1.084035
C9	C13	1.467314
C9	C10	1.517772
C10	C14	1.470141
C10	H31	1.083818
C11	H34	1.091345
C11	H32	1.091063
C11	H33	1.087090
C12	H37	1.089005
C12	H35	1.091307
C12	H36	1.091016
C13	C15	1.326772
C13	H38	1.083539
C16	C17	1.507018
C16	C18	1.463381
C16	H39	1.094563
C17	C19	1.391539
C17	C20	1.385526
C19	C21	1.380475
C19	H40	1.083951
C20	C22	1.387745
C20	H41	1.081891
C21	C23	1.391056
C22	H42	1.081789
C22	C23	1.376661
C24	C26	1.388677
C24	C25	1.388012
C25	H43	1.082723
C25	C27	1.389613
C26	C28	1.386056
C26	H44	1.082685
C27	C29	1.386826
C27	H45	1.082181
C28	C29	1.389463
C28	H46	1.082115
C29	H47	1.081772

Solvation input


CPCM Dielectric	-0.03777824Eh
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	-2149.92574708	Eh
Nuclear Repulsion	2860.78673978	Eh
Electronic Energy	-5010.71248686	Eh
One Electron Energy	-8634.79541904	Eh
Two Electron Energy	3624.08293219	Eh
Potential Energy	-4293.37859192	Eh
Kinetic Energy	2143.45284483	Eh
Virial Ratio	2.00301985
Dispersion correction	-0.023717922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87355	-5.20261	-0.32906
y	-31.06012	30.66293	-0.39720
z	-10.12037	9.12144	-0.99893
μ [Debye]			2.85758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92574708	Eh
Final Single Point Energy	-2149.94946501
CPCM Dielectric	-0.03777824	Eh
Nuclear Repulsion	2860.78673978	Eh
Dispersion correction	-0.023717922	Eh

Report data

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