Cyfluthrin_CONF385_water

Title:	Cyfluthrin_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455282
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_CONF385_water
Cl	-3.629130	3.239934	1.974724
Cl	-5.121995	4.539184	-0.123834
F	4.379592	-3.537104	-1.134240
O	0.627703	1.313460	0.269190
O	1.300050	1.837604	-1.788459
O	2.610997	-3.667661	0.846265
N	3.344986	3.380468	0.348056
C	-2.001914	0.516640	-1.227460
C	-2.156255	1.751756	-0.388420
C	-1.021228	1.662106	-1.392729
C	-2.923971	0.274206	-2.398152
C	-1.596220	-0.759496	-0.533416
C	-3.218216	2.732483	-0.644336
C	0.400901	1.610874	-1.015782
C	-3.890606	3.403928	0.281295
C	1.978808	1.179411	0.700404
C	2.659253	-0.059268	0.167438
C	2.737213	2.409449	0.450656
C	2.284093	-1.277523	0.724437
C	3.631970	-0.021785	-0.822992
C	2.870377	-2.452650	0.286472
C	4.224877	-1.195058	-1.262820
C	3.828216	-2.395581	-0.715653
C	1.310978	-4.096021	0.969258
C	0.329646	-3.769906	0.044559
C	1.030116	-4.922067	2.047637
C	-0.951900	-4.275386	0.216357
C	-0.252266	-5.428285	2.198822
C	-1.249800	-5.103400	1.289477
H	-1.873365	1.628030	0.649944
H	-1.157041	2.227188	-2.307788
H	-3.873439	-0.141425	-2.056961
H	-3.136813	1.176626	-2.969171
H	-2.473957	-0.445766	-3.083115
H	-1.010504	-1.387928	-1.205248
H	-1.019249	-0.598974	0.374301
H	-2.491192	-1.317912	-0.254188
H	-3.477793	2.936582	-1.676372
H	1.897236	1.097162	1.786490
H	1.545744	-1.312022	1.517283
H	3.951289	0.915015	-1.258507
H	4.983224	-1.176149	-2.034076
H	0.550453	-3.136824	-0.805201
H	1.809075	-5.169053	2.757266
H	-1.718960	-4.019963	-0.502627
H	-0.470904	-6.075270	3.037924
H	-2.250300	-5.494709	1.414442

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	1.721327
Cl2	C15	1.723153
F3	C23	1.335030
O4	C16	1.424570
O4	C14	1.338300
O5	C14	1.207023
O6	C24	1.374289
O6	C21	1.362680
N7	C18	1.150127
C8	C11	1.509796
C8	C10	1.516955
C8	C9	1.501107
C8	C12	1.508247
C9	C13	1.468019
C9	H30	1.083298
C9	C10	1.518209
C10	H31	1.084018
C10	C14	1.472129
C11	H33	1.088911
C11	H32	1.091169
C11	H34	1.090893
C12	H37	1.091225
C12	H35	1.090572
C12	H36	1.087480
C13	C15	1.326552
C13	H38	1.083575
C16	C17	1.510425
C16	C18	1.466474
C16	H39	1.092246
C17	C20	1.388717
C17	C19	1.391092
C19	H40	1.083953
C19	C21	1.384365
C20	C22	1.386202
C20	H41	1.081310
C21	C23	1.387432
C22	H42	1.081796
C22	C23	1.377675
C24	C26	1.387133
C24	C25	1.387239
C25	H43	1.082423
C25	C27	1.388303
C26	C28	1.386945
C26	H44	1.082290
C27	C29	1.387782
C27	H45	1.081924
C28	H46	1.081889
C28	C29	1.388356
C29	H47	1.081545

Solvation input


CPCM Dielectric	-0.04270638Eh
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	-2149.92213640	Eh
Nuclear Repulsion	2966.37906086	Eh
Electronic Energy	-5116.30119726	Eh
One Electron Energy	-8845.11080843	Eh
Two Electron Energy	3728.80961117	Eh
Potential Energy	-4293.38748647	Eh
Kinetic Energy	2143.46535006	Eh
Virial Ratio	2.00301231
Dispersion correction	-0.026523347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15155	-0.79697	-1.94852
y	-25.71536	23.71729	-1.99807
z	-8.23715	8.47130	0.23415
μ [Debye]			7.11877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9221364	Eh
Final Single Point Energy	-2149.94865975
CPCM Dielectric	-0.04270638	Eh
Nuclear Repulsion	2966.37906086	Eh
Dispersion correction	-0.026523347	Eh

Report data

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