Cyfluthrin_beta_CONF308_gas

Title:	Cyfluthrin_beta_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455409
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_CONF308_gas
Cl	-1.735291	4.313925	2.605400
Cl	-4.338985	5.537690	2.362096
F	2.884193	-2.967076	-2.919745
O	-0.076865	0.854927	1.014375
O	0.719592	2.459848	-0.325496
O	0.864936	-3.771110	-1.250030
N	1.244123	-0.804894	3.556448
C	-2.248938	2.544211	-1.346813
C	-1.995958	3.657705	-0.389347
C	-1.639774	2.245983	0.015461
C	-1.418107	2.460049	-2.603215
C	-3.665784	2.054570	-1.530211
C	-3.096380	4.363386	0.302654
C	-0.215982	1.902479	0.181454
C	-3.061963	4.694211	1.586572
C	1.252831	0.401157	1.238720
C	1.717116	-0.516912	0.137615
C	1.228948	-0.276776	2.536806
C	1.122799	-1.764215	-0.024192
C	2.707696	-0.104050	-0.738900
C	1.510561	-2.595503	-1.058250
C	3.115212	-0.936469	-1.770950
C	2.511613	-2.164930	-1.926065
C	1.577359	-4.941618	-1.259287
C	2.769679	-5.101970	-0.568956
C	1.021495	-5.996270	-1.968370
C	3.412483	-6.330737	-0.608307
C	1.670933	-7.218862	-1.990858
C	2.871089	-7.392321	-1.316002
H	-1.134235	4.279694	-0.619702
H	-2.303981	1.759136	0.719829
H	-0.416405	2.862844	-2.478869
H	-1.325625	1.426089	-2.939324
H	-1.906873	3.022949	-3.400079
H	-3.669922	1.020862	-1.877824
H	-4.246412	2.094987	-0.608256
H	-4.185925	2.656032	-2.278423
H	-3.969299	4.657085	-0.268267
H	1.938443	1.250265	1.321223
H	0.348498	-2.106833	0.651886
H	3.158623	0.872937	-0.630100
H	3.884195	-0.628934	-2.466431
H	3.197496	-4.287592	0.002169
H	0.089223	-5.851967	-2.498220
H	4.345142	-6.454670	-0.073609
H	1.237019	-8.039436	-2.547003
H	3.379052	-8.346430	-1.340864

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	1.715426
Cl2	C15	1.715715
F3	C23	1.330283
O4	C14	1.345539
O4	C16	1.422789
O5	C14	1.201232
O6	C21	1.354866
O6	C24	1.370300
N7	C18	1.148394
C8	C11	1.508612
C8	C9	1.490171
C8	C12	1.510244
C8	C10	1.521779
C9	C13	1.479114
C9	H30	1.087428
C9	C10	1.511190
C10	C14	1.474019
C10	H31	1.083663
C11	H34	1.091211
C11	H32	1.086790
C11	H33	1.091144
C12	H36	1.090304
C12	H35	1.090598
C12	H37	1.091844
C13	C15	1.326301
C13	H38	1.083604
C16	H39	1.094466
C16	C17	1.506932
C16	C18	1.464647
C17	C19	1.391100
C17	C20	1.385634
C19	C21	1.382272
C19	H40	1.083518
C20	C22	1.387126
C20	H41	1.081516
C21	C23	1.393055
C22	H42	1.081483
C22	C23	1.377501
C24	C25	1.387046
C24	C26	1.387110
C25	H43	1.082785
C25	C27	1.387305
C26	C28	1.384560
C26	H44	1.081987
C27	C29	1.385965
C27	H45	1.082180
C28	C29	1.387765
C28	H46	1.082091
C29	H47	1.081188

Total SCF energy

	Value	Units
Total Energy	-2149.91278621	Eh
Nuclear Repulsion	2891.59010010	Eh
Electronic Energy	-5041.50288631	Eh
One Electron Energy	-8696.56357115	Eh
Two Electron Energy	3655.06068484	Eh
Potential Energy	-4293.45758564	Eh
Kinetic Energy	2143.54479943	Eh
Virial Ratio	2.00297077
Dispersion correction	-0.024354523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61898	-3.88420	-0.26522
y	-20.05953	20.36669	0.30716
z	-23.43091	21.83336	-1.59754
μ [Debye]			4.18960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91278621	Eh
Final Single Point Energy	-2149.93714073
Nuclear Repulsion	2891.5901001	Eh
Dispersion correction	-0.024354523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License