Cyfluthrin_beta_CONF68_water

Title:	Cyfluthrin_beta_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455670
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_CONF68_water
Cl	-2.882059	5.680732	-0.962827
Cl	-4.836808	5.646867	1.157159
F	2.825216	-3.090100	-2.592432
O	0.625910	0.990693	1.622985
O	0.690103	2.148765	-0.288131
O	0.782208	-3.466625	-0.818489
N	2.796105	-0.267286	3.766719
C	-2.360060	1.274995	-0.216361
C	-2.209634	2.754739	-0.005828
C	-1.398030	1.795079	0.837399
C	-1.833011	0.693899	-1.505629
C	-3.579358	0.551056	0.299449
C	-3.248272	3.552588	0.655934
C	0.054887	1.698433	0.631239
C	-3.597762	4.788415	0.323459
C	2.003244	0.678572	1.463398
C	2.235860	-0.344106	0.376140
C	2.427427	0.150603	2.761132
C	1.423925	-1.471439	0.303217
C	3.257383	-0.157643	-0.541418
C	1.624236	-2.398280	-0.701907
C	3.473154	-1.091840	-1.544531
C	2.649018	-2.191442	-1.620162
C	1.295440	-4.738302	-0.703030
C	2.479955	-5.014974	-0.035579
C	0.540260	-5.758127	-1.266162
C	2.914427	-6.331495	0.047550
C	0.984376	-7.067333	-1.166895
C	2.175864	-7.361217	-0.516245
H	-1.649975	3.263619	-0.782218
H	-1.721424	1.647586	1.861524
H	-1.041445	1.288950	-1.955450
H	-1.451728	-0.316713	-1.346790
H	-2.644159	0.630528	-2.232560
H	-3.903737	0.897407	1.279519
H	-4.413331	0.670457	-0.394168
H	-3.369846	-0.516268	0.384329
H	-3.775228	3.106174	1.490589
H	2.596280	1.578087	1.268933
H	0.625495	-1.637926	1.016522
H	3.887561	0.719870	-0.485057
H	4.262120	-0.955978	-2.272201
H	3.065021	-4.228249	0.423600
H	-0.384834	-5.526788	-1.778448
H	3.840717	-6.547036	0.563429
H	0.396125	-7.860712	-1.608626
H	2.523043	-8.383129	-0.447615

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	1.721334
Cl2	C15	1.722565
F3	C23	1.335643
O4	C16	1.421245
O4	C14	1.345557
O5	C14	1.204799
O6	C24	1.376190
O6	C21	1.365271
N7	C18	1.149678
C8	C9	1.502197
C8	C10	1.518683
C8	C12	1.508919
C8	C11	1.509194
C9	H30	1.083955
C9	C13	1.467399
C9	C10	1.513499
C10	C14	1.470650
C10	H31	1.084053
C11	H33	1.091761
C11	H34	1.091057
C11	H32	1.087659
C12	H37	1.091000
C12	H35	1.088907
C12	H36	1.091271
C13	H38	1.083336
C13	C15	1.326632
C16	C18	1.463829
C16	C17	1.510666
C16	H39	1.094822
C17	C19	1.391199
C17	C20	1.385709
C19	C21	1.381822
C19	H40	1.083519
C20	C22	1.387630
C20	H41	1.081818
C21	C23	1.391457
C22	C23	1.376243
C22	H42	1.081864
C24	C25	1.387485
C24	C26	1.388329
C25	C27	1.388850
C25	H43	1.082628
C26	H44	1.082476
C26	C28	1.386042
C27	C29	1.386963
C27	H45	1.081944
C28	C29	1.389013
C28	H46	1.081950
C29	H47	1.081456

Solvation input


CPCM Dielectric	-0.03874899Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92552006	Eh
Nuclear Repulsion	2884.70163359	Eh
Electronic Energy	-5034.62715365	Eh
One Electron Energy	-8682.60011511	Eh
Two Electron Energy	3647.97296147	Eh
Potential Energy	-4293.37901536	Eh
Kinetic Energy	2143.45349530	Eh
Virial Ratio	2.00301944
Dispersion correction	-0.024379562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27151	-5.60806	-0.33656
y	-33.12910	32.46234	-0.66675
z	-2.16951	1.63715	-0.53236
μ [Debye]			2.33132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92552006	Eh
Final Single Point Energy	-2149.94989963
CPCM Dielectric	-0.03874899	Eh
Nuclear Repulsion	2884.70163359	Eh
Dispersion correction	-0.024379562	Eh

Report data

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