Cyfluthrin_CONF47_water

Title:	Cyfluthrin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455292
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_CONF47_water
Cl	-5.381706	1.278968	-0.313601
Cl	-5.839406	4.121041	-0.501834
F	4.108977	-2.767353	-2.041048
O	1.037062	2.018423	0.608902
O	-0.431674	0.333416	0.615200
O	3.266776	-3.471247	0.367472
N	3.838190	2.801975	2.146966
C	-1.316864	2.027613	-1.950232
C	-2.370650	2.011785	-0.876880
C	-0.950217	2.381637	-0.520978
C	-1.268653	3.158302	-2.947248
C	-0.894336	0.703534	-2.537837
C	-3.405178	3.050383	-0.800040
C	-0.139544	1.454940	0.285906
C	-4.693870	2.836406	-0.569420
C	1.971558	1.187964	1.286699
C	2.557746	0.130305	0.382387
C	3.011594	2.103014	1.758512
C	2.606242	-1.184021	0.821809
C	3.038698	0.473303	-0.875546
C	3.133593	-2.168127	-0.000409
C	3.568093	-0.506133	-1.699966
C	3.604264	-1.811189	-1.256287
C	2.260258	-4.095520	1.067697
C	2.652553	-5.023216	2.020868
C	0.916400	-3.863668	0.805333
C	1.684670	-5.729092	2.720641
C	-0.039654	-4.569454	1.522483
C	0.336504	-5.501930	2.480123
H	-2.677415	1.019911	-0.564996
H	-0.739879	3.431830	-0.351685
H	-0.281918	3.205041	-3.410145
H	-2.000068	2.997594	-3.741147
H	-1.464513	4.131997	-2.500535
H	0.156431	0.730205	-2.833269
H	-1.034556	-0.135411	-1.859263
H	-1.483339	0.498184	-3.433124
H	-3.100990	4.080564	-0.941844
H	1.522137	0.725202	2.171404
H	2.232161	-1.439709	1.805784
H	3.007460	1.497893	-1.222676
H	3.945130	-0.260988	-2.684039
H	3.705024	-5.193388	2.208537
H	0.608478	-3.147832	0.053604
H	1.990510	-6.454520	3.462849
H	-1.087637	-4.388895	1.322556
H	-0.415576	-6.048620	3.032910

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	1.721678
Cl2	C15	1.722529
F3	C23	1.335977
O4	C16	1.422095
O4	C14	1.343965
O5	C14	1.204820
O6	C21	1.360587
O6	C24	1.375903
N7	C18	1.150089
C8	C9	1.504261
C8	C11	1.508252
C8	C10	1.517409
C8	C12	1.508971
C9	C13	1.467937
C9	C10	1.510327
C9	H30	1.084062
C10	H31	1.084347
C10	C14	1.472080
C11	H32	1.090919
C11	H34	1.089034
C11	H33	1.091362
C12	H36	1.088096
C12	H35	1.091835
C12	H37	1.091161
C13	H38	1.083472
C13	C15	1.326536
C16	H39	1.094911
C16	C18	1.463420
C16	C17	1.509980
C17	C20	1.389733
C17	C19	1.386685
C19	H40	1.083291
C19	C21	1.386581
C20	C22	1.385360
C20	H41	1.082248
C21	C23	1.387864
C22	H42	1.081967
C22	C23	1.378887
C24	C26	1.388720
C24	C25	1.386741
C25	H43	1.082531
C25	C27	1.387350
C26	H44	1.082744
C26	C28	1.387976
C27	C29	1.388165
C27	H45	1.081969
C28	C29	1.388553
C28	H46	1.082054
C29	H47	1.081697

Solvation input


CPCM Dielectric	-0.03897720Eh
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	-2149.92501622	Eh
Nuclear Repulsion	2904.35065465	Eh
Electronic Energy	-5054.27567087	Eh
One Electron Energy	-8721.62079965	Eh
Two Electron Energy	3667.34512878	Eh
Potential Energy	-4293.37788443	Eh
Kinetic Energy	2143.45286821	Eh
Virial Ratio	2.00301950
Dispersion correction	-0.024577959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21380	-14.91310	-0.69930
y	-9.14472	9.40420	0.25948
z	-5.62346	4.65350	-0.96996
μ [Debye]			3.11012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92501622	Eh
Final Single Point Energy	-2149.94959418
CPCM Dielectric	-0.0389772	Eh
Nuclear Repulsion	2904.35065465	Eh
Dispersion correction	-0.024577959	Eh

Report data

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