Cyhalothrin_CONF10_water

Title:	Cyhalothrin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456003
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF10_water
Cl	3.388216	-3.773056	1.224393
F	4.956624	-2.443599	-2.068166
F	4.636490	-4.469396	-1.415398
F	5.920829	-3.173468	-0.286769
O	-1.700403	-0.600136	-1.106970
O	-1.264935	-1.666338	0.815907
O	-3.128531	3.477798	1.511488
N	-4.027220	-1.086123	-3.383379
C	1.338326	0.153761	0.494806
C	1.660807	-1.304805	0.302833
C	0.513617	-0.679048	-0.464514
C	0.768929	0.570313	1.827598
C	2.208474	1.218852	-0.125704
C	2.828187	-1.744058	-0.465325
C	-0.873156	-1.061329	-0.147894
C	3.614154	-2.772447	-0.167285
C	-3.089874	-0.812971	-0.957224
C	4.783935	-3.208557	-0.991319
C	-3.794030	0.338099	-0.259878
C	-3.599985	-0.965954	-2.322386
C	-3.075750	1.392268	0.283665
C	-5.181073	0.307125	-0.170905
C	-3.761468	2.429651	0.906888
C	-5.847300	1.349215	0.453060
C	-5.146388	2.418528	0.987561
C	-1.873288	3.879899	1.123674
C	-0.973988	4.183662	2.134936
C	-1.529144	4.051753	-0.211551
C	0.283669	4.669970	1.806115
C	-0.262172	4.521763	-0.525504
C	0.647081	4.834991	0.476934
H	1.369635	-1.943473	1.128761
H	0.690953	-0.469928	-1.513289
H	1.581450	0.861694	2.494860
H	0.115691	1.437432	1.708346
H	0.205313	-0.215177	2.325929
H	2.543092	0.970960	-1.131855
H	1.653153	2.156313	-0.187879
H	3.090436	1.396990	0.491442
H	3.064165	-1.187537	-1.364687
H	-3.296120	-1.749930	-0.427949
H	-1.996100	1.422571	0.228073
H	-5.742319	-0.521114	-0.586245
H	-6.926849	1.334215	0.518303
H	-5.667716	3.235757	1.469029
H	-1.260773	4.049417	3.170231
H	-2.234792	3.828144	-1.001595
H	0.981192	4.914128	2.596333
H	0.009976	4.652516	-1.564581
H	1.630220	5.207557	0.222514

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	C16	1.728882
F2	C18	1.332134
F3	C18	1.338394
F4	C18	1.337965
O5	C17	1.413631
O5	C15	1.347911
O6	C15	1.203511
O7	C26	1.373943
O7	C23	1.365563
N8	C20	1.150077
C9	C12	1.508000
C9	C13	1.508844
C9	C11	1.514599
C9	C10	1.506075
C10	C11	1.515400
C10	H32	1.083898
C10	C14	1.464850
C11	H33	1.084024
C11	C15	1.472931
C12	H35	1.092170
C12	H36	1.087654
C12	H34	1.091023
C13	H39	1.091082
C13	H38	1.091366
C13	H37	1.088926
C14	H40	1.083630
C14	C16	1.328215
C16	C18	1.495865
C17	C19	1.518911
C17	H41	1.095701
C17	C20	1.465361
C19	C21	1.386592
C19	C22	1.390239
C21	C23	1.390964
C21	H42	1.081505
C22	C24	1.385331
C22	H43	1.083275
C23	C25	1.387312
C24	H44	1.081623
C24	C25	1.385785
C25	H45	1.082339
C26	C27	1.386962
C26	C28	1.389530
C27	H46	1.082637
C27	C29	1.387919
C28	C30	1.387333
C28	H47	1.082640
C29	H48	1.081941
C29	C31	1.387812
C30	H49	1.082054
C30	C31	1.389149
C31	H50	1.081710

Solvation input


CPCM Dielectric	-0.03837500Eh
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	-1928.17501017	Eh
Nuclear Repulsion	3172.40744590	Eh
Electronic Energy	-5100.58245608	Eh
One Electron Energy	-8950.73574052	Eh
Two Electron Energy	3850.15328444	Eh
Potential Energy	-3849.73897486	Eh
Kinetic Energy	1921.56396469	Eh
Virial Ratio	2.00344045
Dispersion correction	-0.028114395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.78107	28.97560	0.19453
y	42.17213	-40.06139	2.11074
z	9.88070	-9.12564	0.75506
μ [Debye]			5.71943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17501017	Eh
Final Single Point Energy	-1928.20312457
CPCM Dielectric	-0.038375	Eh
Nuclear Repulsion	3172.4074459	Eh
Dispersion correction	-0.028114395	Eh

Report data

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