Cyhalothrin_gamma_CONF255_gas

Title:	Cyhalothrin_gamma_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456184
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_CONF255_gas
Cl	-3.678645	4.145716	-2.943667
F	-1.226451	5.004153	-4.519538
F	0.020859	5.291815	-2.786097
F	-1.787058	6.435594	-3.019158
O	-0.149070	-0.700580	-1.022727
O	0.728753	1.345270	-0.795288
O	0.773005	-3.881060	2.850719
N	0.877891	-3.285762	-2.821837
C	-1.987548	2.011291	0.584502
C	-2.236347	2.314762	-0.864796
C	-1.624328	0.977801	-0.458129
C	-0.931242	2.756752	1.363401
C	-3.206407	1.686068	1.415227
C	-1.484317	3.340114	-1.592200
C	-0.226206	0.618009	-0.766924
C	-2.016643	4.171656	-2.481102
C	1.148272	-1.255002	-1.200720
C	-1.242895	5.232255	-3.205058
C	1.723954	-1.704462	0.119675
C	0.980091	-2.388517	-2.112737
C	1.019001	-2.621022	0.890815
C	2.939702	-1.207531	0.560064
C	1.534138	-3.034401	2.107207
C	3.453078	-1.638646	1.776119
C	2.758838	-2.546628	2.555536
C	1.353691	-4.939161	3.492221
C	2.363008	-5.695660	2.910002
C	0.851698	-5.273851	4.741268
C	2.868674	-6.790509	3.593990
C	1.360454	-6.377128	5.408481
C	2.373244	-7.136958	4.842414
H	-3.267668	2.214691	-1.180694
H	-2.306158	0.139773	-0.538337
H	-0.607432	2.161213	2.218129
H	-0.044444	3.009341	0.791117
H	-1.355991	3.684238	1.749745
H	-3.659488	2.600631	1.800433
H	-3.966889	1.156204	0.840912
H	-2.936850	1.060947	2.267836
H	-0.426494	3.440852	-1.391864
H	1.819261	-0.532622	-1.675328
H	0.071329	-3.023754	0.554207
H	3.481982	-0.484999	-0.035622
H	4.400906	-1.253035	2.126462
H	3.161924	-2.870197	3.506493
H	2.745142	-5.444414	1.928831
H	0.062626	-4.675482	5.177210
H	3.651455	-7.382198	3.138243
H	0.964019	-6.638849	6.380565
H	2.769576	-7.995452	5.367108

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	1.725367
F2	C18	1.334226
F3	C18	1.332723
F4	C18	1.333678
O5	C15	1.345385
O5	C17	1.422027
O6	C15	1.200691
O7	C23	1.359767
O7	C26	1.366857
N8	C20	1.148180
C9	C10	1.501486
C9	C13	1.510461
C9	C11	1.512319
C9	C12	1.509363
C10	C14	1.464927
C10	C11	1.525585
C10	H32	1.083249
C11	C15	1.476330
C11	H33	1.083336
C12	H35	1.085228
C12	H36	1.090827
C12	H34	1.090908
C13	H39	1.091045
C13	H38	1.090379
C13	H37	1.090913
C14	H40	1.081329
C14	C16	1.328525
C16	C18	1.499223
C17	C19	1.508929
C17	C20	1.464553
C17	H41	1.094217
C19	C22	1.385253
C19	C21	1.389855
C21	C23	1.384145
C21	H42	1.083319
C22	C24	1.388598
C22	H43	1.082110
C23	C25	1.392412
C24	H44	1.081579
C24	C25	1.383435
C25	H45	1.082356
C26	C27	1.389241
C26	C28	1.387131
C27	C29	1.386446
C27	H46	1.082519
C28	C30	1.386083
C28	H47	1.082001
C29	C31	1.387098
C29	H48	1.081918
C30	C31	1.386909
C30	H49	1.081945
C31	H50	1.081386

Total SCF energy

	Value	Units
Total Energy	-1928.16417275	Eh
Nuclear Repulsion	3036.33669024	Eh
Electronic Energy	-4964.50086299	Eh
One Electron Energy	-8679.45916691	Eh
Two Electron Energy	3714.95830392	Eh
Potential Energy	-3849.84079571	Eh
Kinetic Energy	1921.67662296	Eh
Virial Ratio	2.00337598
Dispersion correction	-0.023899476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23492	-12.02388	0.21103
y	-40.42436	40.07635	-0.34801
z	44.67847	-42.34788	2.33059
μ [Debye]			6.01353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16417275	Eh
Final Single Point Energy	-1928.18807223
Nuclear Repulsion	3036.33669024	Eh
Dispersion correction	-0.023899476	Eh

Report data

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