Cyfluthrin_beta_CONF26_gas

Title:	Cyfluthrin_beta_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455391
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_CONF26_gas
Cl	-2.364928	-0.796302	1.501339
Cl	-4.487124	-1.175641	-0.416027
F	3.855060	-3.046452	-0.848714
O	1.012047	2.406122	0.195210
O	1.277693	2.543092	-2.018622
O	1.761426	-2.604887	0.796696
N	2.979585	2.844454	2.812766
C	-1.865150	3.342737	-0.306068
C	-1.798828	1.861156	-0.085368
C	-0.925070	2.506427	-1.150421
C	-1.351952	4.250950	0.786820
C	-3.041837	3.939610	-1.043557
C	-2.870765	0.944850	-0.491837
C	0.549929	2.496729	-1.067553
C	-3.185304	-0.189761	0.123200
C	2.412411	2.225829	0.338717
C	2.817991	0.806431	0.029853
C	2.713589	2.573303	1.729013
C	2.091063	-0.248333	0.567058
C	3.900514	0.551423	-0.796467
C	2.437756	-1.553997	0.269824
C	4.267914	-0.752989	-1.083617
C	3.528812	-1.792404	-0.557932
C	0.522856	-2.917455	0.306664
C	-0.020746	-2.345136	-0.834822
C	-0.185354	-3.875468	1.020848
C	-1.279825	-2.748588	-1.258663
C	-1.436677	-4.268815	0.580730
C	-1.993088	-3.708202	-0.560211
H	-1.272569	1.567677	0.814411
H	-1.245510	2.371405	-2.177177
H	-2.180248	4.537916	1.436210
H	-0.593538	3.790252	1.413409
H	-0.933648	5.166375	0.365232
H	-3.898976	4.042011	-0.376390
H	-2.787767	4.933580	-1.413812
H	-3.358226	3.350227	-1.903498
H	-3.465794	1.202689	-1.359217
H	2.962875	2.915902	-0.309243
H	1.241342	-0.071723	1.215743
H	4.458975	1.369675	-1.231186
H	5.107608	-0.968038	-1.729975
H	0.518784	-1.596917	-1.400663
H	0.252443	-4.309807	1.909908
H	-1.702717	-2.300523	-2.148052
H	-1.983288	-5.016467	1.140252
H	-2.974229	-4.011734	-0.897246

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	1.714694
Cl2	C15	1.719727
F3	C23	1.328017
O4	C16	1.419197
O4	C14	1.347714
O5	C14	1.198467
O6	C24	1.368169
O6	C21	1.356240
N7	C18	1.148389
C8	C9	1.499396
C8	C11	1.510837
C8	C10	1.515288
C8	C12	1.511536
C9	H30	1.082904
C9	C10	1.521238
C9	C13	1.467611
C10	H31	1.084039
C10	C14	1.477357
C11	H33	1.086300
C11	H34	1.091200
C11	H32	1.090931
C12	H35	1.091002
C12	H36	1.090696
C12	H37	1.089483
C13	C15	1.328363
C13	H38	1.083000
C16	C17	1.508172
C16	C18	1.464367
C16	H39	1.095018
C17	C19	1.389079
C17	C20	1.385529
C19	H40	1.083517
C19	C21	1.383222
C20	H41	1.081848
C20	C22	1.385254
C21	C23	1.390115
C22	C23	1.379493
C22	H42	1.081254
C24	C26	1.389032
C24	C25	1.387819
C25	H43	1.082174
C25	C27	1.388414
C26	H44	1.082009
C26	C28	1.383559
C27	C29	1.384716
C27	H45	1.081949
C28	H46	1.082050
C28	C29	1.387669
C29	H47	1.080908

Total SCF energy

	Value	Units
Total Energy	-2149.90969975	Eh
Nuclear Repulsion	3147.32876442	Eh
Electronic Energy	-5297.23846417	Eh
One Electron Energy	-9207.80357774	Eh
Two Electron Energy	3910.56511357	Eh
Potential Energy	-4293.45871802	Eh
Kinetic Energy	2143.54901826	Eh
Virial Ratio	2.00296736
Dispersion correction	-0.030206014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06523	4.16005	-0.90517
y	22.06088	-21.38764	0.67324
z	-6.81125	5.74432	-1.06693
μ [Debye]			3.94669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90969975	Eh
Final Single Point Energy	-2149.93990577
Nuclear Repulsion	3147.32876442	Eh
Dispersion correction	-0.030206014	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License