Cyfluthrin_CONF153_gas

Title:	Cyfluthrin_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454903
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_CONF153_gas
Cl	-1.278291	-0.369635	-1.865894
Cl	-4.059753	-0.813578	-1.236143
F	2.099620	-3.124730	-1.380187
O	1.127161	2.698697	0.302570
O	0.645693	2.110406	2.407743
O	2.018164	-2.618361	1.300962
N	3.994343	3.705988	-0.991274
C	-1.735580	3.760790	0.069254
C	-1.636853	2.350694	-0.416610
C	-1.134613	2.712380	0.979654
C	-3.071527	4.301860	0.524659
C	-0.886985	4.812647	-0.606107
C	-2.774818	1.431172	-0.543824
C	0.282314	2.491769	1.329917
C	-2.711158	0.246436	-1.140317
C	2.441808	2.158392	0.428234
C	2.441261	0.734085	-0.067256
C	3.308172	3.029033	-0.366737
C	2.264036	-0.301767	0.844424
C	2.494828	0.454497	-1.426154
C	2.148563	-1.609238	0.404848
C	2.383549	-0.851064	-1.875662
C	2.210911	-1.868304	-0.960809
C	0.863205	-3.358189	1.290355
C	-0.337812	-2.861990	0.806724
C	0.938183	-4.636176	1.824285
C	-1.468823	-3.664518	0.845409
C	-0.201656	-5.421938	1.864756
C	-1.408580	-4.944913	1.371524
H	-0.843130	2.182824	-1.134593
H	-1.774560	2.413751	1.801808
H	-3.668243	4.621755	-0.330978
H	-3.658229	3.579124	1.091161
H	-2.925072	5.169022	1.169651
H	-0.615287	5.599852	0.098678
H	0.028684	4.419493	-1.038193
H	-1.458534	5.275404	-1.411940
H	-3.726591	1.708324	-0.108076
H	2.778990	2.203691	1.467661
H	2.204866	-0.103777	1.907022
H	2.635634	1.250209	-2.146366
H	2.438279	-1.084469	-2.930366
H	-0.404905	-1.861361	0.401959
H	1.883764	-5.007000	2.196982
H	-2.400890	-3.274312	0.457168
H	-0.141763	-6.420369	2.277253
H	-2.292796	-5.566914	1.397543

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	1.720207
Cl2	C15	1.717999
F3	C23	1.329237
O4	C16	1.426891
O4	C14	1.346116
O5	C14	1.199663
O6	C24	1.371637
O6	C21	1.355859
N7	C18	1.148540
C8	C9	1.494718
C8	C12	1.510837
C8	C10	1.512995
C8	C11	1.511590
C9	H30	1.083363
C9	C10	1.527290
C9	C13	1.468560
C10	H31	1.083812
C10	C14	1.476156
C11	H34	1.090612
C11	H33	1.089721
C11	H32	1.091108
C12	H35	1.090978
C12	H37	1.090953
C12	H36	1.086148
C13	C15	1.327952
C13	H38	1.082849
C16	C17	1.508032
C16	H39	1.093687
C16	C18	1.463073
C17	C20	1.388396
C17	C19	1.391244
C19	H40	1.082504
C19	C21	1.384212
C20	H41	1.082446
C20	C22	1.385254
C21	C23	1.391410
C22	C23	1.378962
C22	H42	1.081607
C24	C26	1.387067
C24	C25	1.386562
C25	H43	1.081478
C25	C27	1.387348
C26	C28	1.385024
C26	H44	1.081914
C27	C29	1.385582
C27	H45	1.082470
C28	H46	1.081945
C28	C29	1.388343
C29	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-2149.90956847	Eh
Nuclear Repulsion	3124.85915028	Eh
Electronic Energy	-5274.76871876	Eh
One Electron Energy	-9162.60847426	Eh
Two Electron Energy	3887.83975550	Eh
Potential Energy	-4293.43963566	Eh
Kinetic Energy	2143.53006719	Eh
Virial Ratio	2.00297617
Dispersion correction	-0.028808317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15439	4.70521	-1.44917
y	19.06188	-18.73969	0.32219
z	10.91007	-10.93226	-0.02219
μ [Debye]			3.77387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90956847	Eh
Final Single Point Energy	-2149.93837679
Nuclear Repulsion	3124.85915028	Eh
Dispersion correction	-0.028808317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License