Cyfluthrin_CONF2_gas

Title:	Cyfluthrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454923
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_CONF2_gas
Cl	-2.112407	-0.579023	-2.005449
Cl	-4.588823	-1.170063	-0.650187
F	4.241998	-3.071688	0.450608
O	0.894659	2.221001	-0.120482
O	1.095229	2.004053	2.096255
O	1.666019	-2.741466	-0.212369
N	2.859546	3.039219	-2.643729
C	-1.958093	3.209955	0.592772
C	-1.938679	1.863909	-0.064700
C	-1.081101	2.113091	1.164843
C	-3.131676	3.617988	1.452161
C	-1.355629	4.374562	-0.156775
C	-3.062823	0.920607	0.014084
C	0.396517	2.108913	1.129167
C	-3.223633	-0.133538	-0.776167
C	2.300102	2.137841	-0.255269
C	2.820702	0.726714	-0.085583
C	2.595195	2.642823	-1.598784
C	1.985935	-0.359655	-0.288767
C	4.145201	0.527187	0.273831
C	2.453907	-1.648420	-0.077022
C	4.635900	-0.758596	0.429097
C	3.787220	-1.834726	0.265924
C	0.409627	-2.718878	0.334868
C	-0.577444	-3.428451	-0.330861
C	0.123374	-2.049031	1.518405
C	-1.862171	-3.460796	0.187499
C	-1.168408	-2.085670	2.020068
C	-2.166662	-2.785035	1.359504
H	-1.388408	1.828336	-0.997177
H	-1.441292	1.689815	2.095391
H	-3.511558	2.807753	2.073685
H	-2.840628	4.425300	2.125366
H	-3.954655	3.981026	0.834252
H	-0.926930	5.101860	0.535026
H	-0.581893	4.080810	-0.861483
H	-2.135057	4.883514	-0.725792
H	-3.827704	1.084454	0.762674
H	2.797372	2.792507	0.469418
H	0.953773	-0.224263	-0.588379
H	4.801993	1.371487	0.440275
H	5.666718	-0.931058	0.707066
H	-0.336569	-3.943495	-1.251275
H	0.891109	-1.500848	2.049100
H	-2.633448	-4.006123	-0.339449
H	-1.389242	-1.563307	2.941732
H	-3.173664	-2.801753	1.752306

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	1.715930
Cl2	C15	1.718720
F3	C23	1.330792
O4	C16	1.414338
O4	C14	1.349938
O5	C14	1.197687
O6	C24	1.370584
O6	C21	1.354192
N7	C18	1.148443
C8	C11	1.510741
C8	C10	1.516407
C8	C9	1.498161
C8	C12	1.510329
C9	H30	1.083318
C9	C10	1.519641
C9	C13	1.469600
C10	H31	1.083891
C10	C14	1.478055
C11	H33	1.090718
C11	H34	1.091285
C11	H32	1.089533
C12	H36	1.087001
C12	H35	1.091482
C12	H37	1.091018
C13	C15	1.327245
C13	H38	1.082717
C16	C17	1.513637
C16	C18	1.465305
C16	H39	1.095918
C17	C19	1.385033
C17	C20	1.386826
C19	H40	1.083262
C19	C21	1.387353
C20	H41	1.082553
C20	C22	1.384966
C21	C23	1.389261
C22	H42	1.081478
C22	C23	1.380195
C24	C26	1.389747
C24	C25	1.386001
C25	H43	1.081875
C25	C27	1.385737
C26	H44	1.082386
C26	C28	1.386257
C27	C29	1.386710
C27	H45	1.081630
C28	C29	1.386350
C28	H46	1.082172
C29	H47	1.081030

Total SCF energy

	Value	Units
Total Energy	-2149.90842891	Eh
Nuclear Repulsion	3168.14776821	Eh
Electronic Energy	-5318.05619712	Eh
One Electron Energy	-9249.37037769	Eh
Two Electron Energy	3931.31418057	Eh
Potential Energy	-4293.43916732	Eh
Kinetic Energy	2143.53073841	Eh
Virial Ratio	2.00297532
Dispersion correction	-0.031190635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41539	5.34145	-1.07394
y	23.09921	-22.34930	0.74991
z	14.34309	-13.21965	1.12345
μ [Debye]			4.38623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90842891	Eh
Final Single Point Energy	-2149.93961955
Nuclear Repulsion	3168.14776821	Eh
Dispersion correction	-0.031190635	Eh

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