Cyhalothrin_gamma_CONF27_gas

Title:	Cyhalothrin_gamma_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456191
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_gamma_CONF27_gas
Cl	-2.885187	0.593299	0.373303
F	-3.034379	-0.123650	-2.598006
F	-1.614889	-1.310636	-1.513615
F	-0.923751	0.145326	-2.942279
O	1.598250	2.205402	0.057319
O	1.567085	2.451870	2.283007
O	0.897568	-2.710604	2.055153
N	4.410451	2.103689	-1.683484
C	-0.438111	4.441645	-0.114084
C	-1.212915	3.166235	-0.005621
C	-0.129092	3.492469	1.021915
C	0.524792	4.688212	-1.250719
C	-1.166036	5.700403	0.303169
C	-1.098298	2.071440	-0.982264
C	1.089814	2.678866	1.205942
C	-1.814669	0.954738	-0.929152
C	2.711879	1.315018	0.136916
C	-1.838843	-0.090662	-2.002757
C	2.235750	-0.100994	-0.057017
C	3.658267	1.752286	-0.890045
C	1.799895	-0.798471	1.061176
C	2.143473	-0.670576	-1.319473
C	1.275213	-2.074746	0.916483
C	1.629308	-1.950263	-1.449134
C	1.195199	-2.659674	-0.342213
C	-0.113470	-3.632372	2.007855
C	-1.349190	-3.320410	1.455315
C	0.116572	-4.875126	2.575401
C	-2.353468	-4.274868	1.465373
C	-0.902568	-5.816059	2.591059
C	-2.136457	-5.523812	2.030611
H	-2.208772	3.257104	0.415555
H	-0.515604	3.794216	1.987888
H	1.034338	3.803578	-1.619034
H	-0.012719	5.135350	-2.088410
H	1.294780	5.396570	-0.942550
H	-0.460072	6.463768	0.633237
H	-1.733589	6.108983	-0.534249
H	-1.865269	5.519822	1.120168
H	-0.440259	2.199411	-1.831074
H	3.204742	1.416623	1.107839
H	1.856895	-0.357111	2.048605
H	2.482825	-0.133817	-2.195881
H	1.565583	-2.405952	-2.427774
H	0.798076	-3.658827	-0.461858
H	-1.528107	-2.343388	1.025326
H	1.084929	-5.095984	3.004562
H	-3.315682	-4.034703	1.033022
H	-0.724552	-6.785775	3.036433
H	-2.926679	-6.262211	2.037750

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	1.724249
F2	C18	1.335933
F3	C18	1.333324
F4	C18	1.332586
O5	C17	1.428037
O5	C15	1.342390
O6	C15	1.199743
O7	C26	1.368975
O7	C23	1.357756
N8	C20	1.148395
C9	C13	1.512761
C9	C10	1.496247
C9	C11	1.512257
C9	C12	1.509939
C10	C14	1.471579
C10	H32	1.085070
C10	C11	1.528702
C11	H33	1.083304
C11	C15	1.477006
C12	H34	1.085297
C12	H35	1.091135
C12	H36	1.090697
C13	H39	1.090424
C13	H37	1.090897
C13	H38	1.091019
C14	H40	1.081605
C14	C16	1.327792
C16	C18	1.498691
C17	C19	1.506452
C17	C20	1.463387
C17	H41	1.093585
C19	C22	1.388068
C19	C21	1.388092
C21	C23	1.387482
C21	H42	1.083081
C22	C24	1.385199
C22	H43	1.082294
C23	C25	1.390273
C24	C25	1.384554
C24	H44	1.081411
C25	H45	1.081817
C26	C28	1.385448
C26	C27	1.389109
C27	C29	1.385520
C27	H46	1.082346
C28	H47	1.081976
C28	C30	1.387172
C29	C31	1.387966
C29	H48	1.081879
C30	C31	1.386359
C30	H49	1.081849
C31	H50	1.081543

Total SCF energy

	Value	Units
Total Energy	-1928.15934810	Eh
Nuclear Repulsion	3371.98190475	Eh
Electronic Energy	-5300.14125285	Eh
One Electron Energy	-9350.83409356	Eh
Two Electron Energy	4050.69284071	Eh
Potential Energy	-3849.84634183	Eh
Kinetic Energy	1921.68699372	Eh
Virial Ratio	2.00336806
Dispersion correction	-0.030056242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01738	-9.25003	-1.23265
y	11.62463	-11.33861	0.28603
z	10.47981	-10.34786	0.13195
μ [Debye]			3.23383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1593481	Eh
Final Single Point Energy	-1928.18940435
Nuclear Repulsion	3371.98190475	Eh
Dispersion correction	-0.030056242	Eh

Report data

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