Cyhalothrin_CONF110_gas

Title:	Cyhalothrin_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455694
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_CONF110_gas
Cl	5.166385	-2.566876	-1.277982
F	5.506936	-4.742384	0.775725
F	5.304018	-5.590208	-1.188810
F	3.723726	-5.829782	0.254182
O	-0.482774	-0.425738	0.800333
O	0.949609	0.489447	-0.663533
O	-4.171458	4.137189	-0.512813
N	-1.310721	0.790161	3.780227
C	0.777156	-2.341964	-1.984300
C	2.031897	-2.265089	-1.159638
C	0.698477	-1.890362	-0.541867
C	0.621187	-1.355702	-3.116542
C	0.163298	-3.687432	-2.293005
C	2.704811	-3.476554	-0.683481
C	0.440400	-0.481071	-0.180756
C	4.012868	-3.702500	-0.694649
C	-0.957451	0.849273	1.191067
C	4.639835	-4.975804	-0.208479
C	-2.267884	1.186070	0.512684
C	-1.145107	0.797110	2.643745
C	-2.584764	2.519552	0.303223
C	-3.159257	0.183986	0.153562
C	-3.814085	2.853503	-0.252531
C	-4.369762	0.530183	-0.424913
C	-4.707553	1.858437	-0.622637
C	-3.890303	5.134294	0.378702
C	-3.955626	4.949094	1.754235
C	-3.591961	6.380755	-0.152131
C	-3.708348	6.024699	2.593782
C	-3.359718	7.448730	0.699814
C	-3.410519	7.276085	2.075088
H	2.677127	-1.425473	-1.391462
H	0.266133	-2.609842	0.144376
H	-0.433056	-1.137414	-3.295477
H	1.133234	-0.414013	-2.939141
H	1.028568	-1.789929	-4.030677
H	-0.881522	-3.563872	-2.581255
H	0.684255	-4.162585	-3.125699
H	0.184500	-4.378345	-1.451086
H	2.080200	-4.267484	-0.288320
H	-0.215435	1.623853	0.971211
H	-1.879852	3.297316	0.572982
H	-2.920234	-0.856271	0.324588
H	-5.068593	-0.244506	-0.710267
H	-5.657395	2.132201	-1.062134
H	-4.201779	3.981682	2.172925
H	-3.551623	6.506999	-1.226005
H	-3.757765	5.878879	3.664666
H	-3.131227	8.420411	0.282548
H	-3.223117	8.110032	2.737442

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	1.720616
F2	C18	1.332294
F3	C18	1.334047
F4	C18	1.335136
O5	C15	1.348276
O5	C17	1.415501
O6	C15	1.197611
O7	C26	1.366772
O7	C23	1.357686
N8	C20	1.148507
C9	C10	1.503447
C9	C12	1.509639
C9	C11	1.513522
C9	C13	1.510763
C10	C11	1.516598
C10	H32	1.083983
C10	C14	1.465328
C11	C15	1.477534
C11	H33	1.084206
C12	H36	1.090942
C12	H34	1.091373
C12	H35	1.086481
C13	H37	1.090873
C13	H38	1.091121
C13	H39	1.089329
C14	H40	1.082525
C14	C16	1.327475
C16	C18	1.500251
C17	C20	1.465677
C17	C19	1.513562
C17	H41	1.094942
C19	C21	1.386528
C19	C22	1.388412
C21	H42	1.083784
C21	C23	1.389826
C22	C24	1.385571
C22	H43	1.080979
C23	C25	1.387595
C24	C25	1.384722
C24	H44	1.081635
C25	H45	1.081806
C26	C27	1.389481
C26	C28	1.387248
C27	C29	1.386691
C27	H46	1.082487
C28	H47	1.082021
C28	C30	1.385755
C29	C31	1.386980
C29	H48	1.081896
C30	H49	1.081889
C30	C31	1.386999
C31	H50	1.081342

Total SCF energy

	Value	Units
Total Energy	-1928.16437614	Eh
Nuclear Repulsion	3007.39177892	Eh
Electronic Energy	-4935.55615505	Eh
One Electron Energy	-8621.31306326	Eh
Two Electron Energy	3685.75690820	Eh
Potential Energy	-3849.83874668	Eh
Kinetic Energy	1921.67437055	Eh
Virial Ratio	2.00337727
Dispersion correction	-0.023782787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.92278	44.65771	-1.26507
y	33.22066	-33.08632	0.13434
z	-8.26663	6.92613	-1.34050
μ [Debye]			4.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16437614	Eh
Final Single Point Energy	-1928.18815892
Nuclear Repulsion	3007.39177892	Eh
Dispersion correction	-0.023782787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License