Cyfluthrin_beta_CONF61_gas

Title:	Cyfluthrin_beta_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455445
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_CONF61_gas
Cl	-2.345815	4.216454	1.101485
Cl	-5.169461	3.900030	1.617301
F	4.659218	-3.554197	-0.415022
O	0.877166	1.257518	0.737114
O	0.265897	1.915131	-1.319416
O	2.435959	-2.899418	-1.797317
N	3.303786	2.831899	2.370240
C	-2.244166	0.172813	-0.543297
C	-2.574861	1.627113	-0.554818
C	-1.382305	1.158348	0.238229
C	-1.731583	-0.468889	-1.808868
C	-3.073090	-0.760059	0.305256
C	-3.765384	2.163395	0.141036
C	-0.029693	1.506673	-0.229653
C	-3.760165	3.278303	0.859340
C	2.250612	1.446719	0.422470
C	2.932691	0.108561	0.228389
C	2.831402	2.220214	1.520703
C	2.382479	-0.778638	-0.689964
C	4.083736	-0.251039	0.914352
C	2.954996	-2.019894	-0.901642
C	4.679793	-1.482811	0.687039
C	4.109124	-2.361870	-0.208361
C	1.160272	-3.350109	-1.602566
C	0.447227	-3.715675	-2.736110
C	0.592403	-3.478201	-0.341062
C	-0.835834	-4.221602	-2.602954
C	-0.695049	-3.982518	-0.225224
C	-1.416121	-4.354380	-1.349534
H	-2.316766	2.150812	-1.472345
H	-1.490570	1.108176	1.315415
H	-2.572142	-0.856881	-2.386740
H	-1.188229	0.223844	-2.447390
H	-1.080539	-1.315456	-1.583008
H	-3.406526	-0.298344	1.235010
H	-3.959157	-1.090491	-0.240489
H	-2.495381	-1.649126	0.561196
H	-4.708931	1.641967	0.030583
H	2.345911	2.042700	-0.491396
H	1.504336	-0.518388	-1.267668
H	4.531744	0.420450	1.634335
H	5.577106	-1.769075	1.218518
H	0.903941	-3.608277	-3.711028
H	1.143561	-3.199491	0.547575
H	-1.386659	-4.508776	-3.488761
H	-1.130744	-4.091746	0.759501
H	-2.417897	-4.749125	-1.249580

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	1.714394
Cl2	C15	1.716731
F3	C23	1.329269
O4	C16	1.421672
O4	C14	1.348744
O5	C14	1.200748
O6	C24	1.366904
O6	C21	1.358380
N7	C18	1.148485
C8	C9	1.491469
C8	C10	1.524751
C8	C12	1.509108
C8	C11	1.508706
C9	C13	1.479580
C9	H30	1.087534
C9	C10	1.506935
C10	H31	1.083775
C10	C14	1.473025
C11	H32	1.091336
C11	H34	1.091580
C11	H33	1.087577
C12	H35	1.090322
C12	H37	1.090731
C12	H36	1.091851
C13	C15	1.326276
C13	H38	1.083683
C16	C18	1.463464
C16	H39	1.095183
C16	C17	1.514452
C17	C19	1.390406
C17	C20	1.387358
C19	H40	1.082870
C19	C21	1.383221
C20	H41	1.081658
C20	C22	1.387162
C21	C23	1.389100
C22	C23	1.378459
C22	H42	1.081475
C24	C25	1.388162
C24	C26	1.389343
C25	H43	1.081937
C25	C27	1.385618
C26	C28	1.387547
C26	H44	1.082188
C27	C29	1.387597
C27	H45	1.081911
C28	C29	1.386470
C28	H46	1.082333
C29	H47	1.081374

Total SCF energy

	Value	Units
Total Energy	-2149.91182707	Eh
Nuclear Repulsion	3021.82489495	Eh
Electronic Energy	-5171.73672203	Eh
One Electron Energy	-8956.46091864	Eh
Two Electron Energy	3784.72419662	Eh
Potential Energy	-4293.43847475	Eh
Kinetic Energy	2143.52664767	Eh
Virial Ratio	2.00297882
Dispersion correction	-0.028550986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44558	4.32230	-1.12328
y	-27.43046	26.05009	-1.38037
z	-12.74134	12.15128	-0.59006
μ [Debye]			4.76570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91182707	Eh
Final Single Point Energy	-2149.94037806
Nuclear Repulsion	3021.82489495	Eh
Dispersion correction	-0.028550986	Eh

Report data

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