Cyfluthrin_beta_CONF16_water

Title:	Cyfluthrin_beta_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455632
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_CONF16_water
Cl	-4.157821	3.877044	-1.494151
Cl	-5.679229	3.595284	0.940616
F	5.078830	-2.956888	-1.418565
O	1.077822	1.162465	1.216766
O	0.635879	1.981869	-0.820476
O	2.486616	-3.149659	-1.057795
N	3.465035	1.690732	3.419653
C	-1.952823	0.199684	-0.304131
C	-2.292987	1.661910	-0.253678
C	-1.135040	1.137220	0.567097
C	-1.382976	-0.342875	-1.589587
C	-2.802637	-0.805476	0.432564
C	-3.476115	2.152013	0.464526
C	0.245635	1.494091	0.208670
C	-4.315153	3.080173	0.023791
C	2.464003	1.358086	1.026578
C	3.146053	0.180770	0.352939
C	3.007635	1.548483	2.374018
C	2.431483	-0.950962	-0.014939
C	4.511738	0.257864	0.118652
C	3.088805	-2.015678	-0.615709
C	5.172325	-0.803245	-0.479640
C	4.457847	-1.924888	-0.835570
C	1.256601	-3.535633	-0.574091
C	0.306889	-3.919576	-1.507943
C	0.993191	-3.609513	0.787236
C	-0.925533	-4.385855	-1.071250
C	-0.248915	-4.061666	1.208394
C	-1.210611	-4.452314	0.285177
H	-2.012732	2.221014	-1.139308
H	-1.306729	1.027447	1.631832
H	-2.194806	-0.719041	-2.214415
H	-0.843843	0.399967	-2.173247
H	-0.708711	-1.178489	-1.389954
H	-2.232112	-1.720406	0.601742
H	-3.144320	-0.449083	1.403030
H	-3.681373	-1.068468	-0.158923
H	-3.686346	1.726738	1.438923
H	2.665201	2.276932	0.464419
H	1.367054	-1.022673	0.162113
H	5.070626	1.141046	0.402130
H	6.237477	-0.759934	-0.664064
H	0.532331	-3.860765	-2.565087
H	1.742189	-3.322866	1.514619
H	-1.665561	-4.691181	-1.799070
H	-0.459806	-4.116195	2.268197
H	-2.174510	-4.808821	0.622690

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	1.721599
Cl2	C15	1.722385
F3	C23	1.338106
O4	C16	1.412776
O4	C14	1.348617
O5	C14	1.203893
O6	C21	1.357934
O6	C24	1.376910
N7	C18	1.150131
C8	C11	1.507147
C8	C9	1.502119
C8	C10	1.518809
C8	C12	1.508393
C9	H30	1.084196
C9	C13	1.468268
C9	C10	1.513213
C10	H31	1.084061
C10	C14	1.470405
C11	H33	1.087721
C11	H34	1.092125
C11	H32	1.091320
C12	H35	1.091429
C12	H36	1.088838
C12	H37	1.091420
C13	C15	1.326542
C13	H38	1.083746
C16	H39	1.095802
C16	C18	1.465395
C16	C17	1.518241
C17	C20	1.387779
C17	C19	1.388078
C19	C21	1.388026
C19	H40	1.081434
C20	C22	1.385742
C20	H41	1.082925
C21	C23	1.389553
C22	H42	1.081867
C22	C23	1.376680
C24	C26	1.388544
C24	C25	1.386162
C25	H43	1.082514
C25	C27	1.388157
C26	C28	1.387315
C26	H44	1.082705
C27	C29	1.387653
C27	H45	1.081937
C28	C29	1.389171
C28	H46	1.081957
C29	H47	1.081718

Solvation input


CPCM Dielectric	-0.03811795Eh
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	-2149.92424282	Eh
Nuclear Repulsion	2980.31542854	Eh
Electronic Energy	-5130.23967136	Eh
One Electron Energy	-8872.97987095	Eh
Two Electron Energy	3742.74019959	Eh
Potential Energy	-4293.35742109	Eh
Kinetic Energy	2143.43317827	Eh
Virial Ratio	2.00302835
Dispersion correction	-0.027435298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69559	-3.81382	-1.11822
y	-25.04201	23.92807	-1.11394
z	0.68169	-0.80216	-0.12047
μ [Debye]			4.02359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92424282	Eh
Final Single Point Energy	-2149.95167811
CPCM Dielectric	-0.03811795	Eh
Nuclear Repulsion	2980.31542854	Eh
Dispersion correction	-0.027435298	Eh

Report data

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