Cyfluthrin_beta_CONF58_water

Title:	Cyfluthrin_beta_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455662
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_CONF58_water
Cl	-2.407085	-0.912038	-2.355773
Cl	-4.537201	0.672541	-3.477079
F	4.013431	-3.312634	-0.568228
O	0.934084	1.941966	-0.093116
O	0.792058	4.145291	0.210213
O	2.034626	-2.854936	1.129030
N	2.767116	2.723950	2.659857
C	-2.063531	2.200681	0.821367
C	-1.859967	1.610360	-0.547643
C	-1.201685	2.926998	-0.195306
C	-1.433564	1.483302	1.989977
C	-3.371891	2.863870	1.175596
C	-2.934897	1.609589	-1.547199
C	0.252057	3.088641	-0.010975
C	-3.244980	0.593620	-2.341641
C	2.326172	1.960671	0.194209
C	2.827864	0.552677	0.009543
C	2.549697	2.403753	1.576471
C	2.208178	-0.476072	0.711266
C	3.861138	0.281770	-0.871067
C	2.592239	-1.787025	0.500602
C	4.280017	-1.030029	-1.056027
C	3.637641	-2.043539	-0.382845
C	0.726324	-2.777778	1.558818
C	-0.289828	-2.326598	0.725787
C	0.455844	-3.218039	2.843972
C	-1.591288	-2.304572	1.204722
C	-0.854413	-3.206638	3.303273
C	-1.879505	-2.743146	2.491016
H	-1.207379	0.745398	-0.567017
H	-1.656559	3.821482	-0.606441
H	-1.159258	2.191715	2.773746
H	-2.151763	0.781309	2.416934
H	-0.546380	0.912439	1.723200
H	-3.235897	3.523578	2.033773
H	-3.780685	3.465020	0.364886
H	-4.116243	2.114162	1.449129
H	-3.535139	2.505850	-1.648394
H	2.858465	2.646943	-0.470917
H	1.417302	-0.255177	1.417579
H	4.340456	1.081922	-1.418836
H	5.086546	-1.263932	-1.738038
H	-0.075086	-1.992953	-0.281941
H	1.260454	-3.569554	3.477010
H	-2.386468	-1.949301	0.562613
H	-1.068557	-3.555581	4.304793
H	-2.898131	-2.728174	2.854499

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	1.723158
Cl2	C15	1.722000
F3	C23	1.336483
O4	C14	1.336702
O4	C16	1.421554
O5	C14	1.207077
O6	C21	1.358782
O6	C24	1.379248
N7	C18	1.150444
C8	C11	1.509020
C8	C12	1.509008
C8	C9	1.504695
C8	C10	1.517873
C9	C10	1.513609
C9	C13	1.467851
C9	H30	1.083700
C10	H31	1.084456
C10	C14	1.474270
C11	H34	1.088187
C11	H32	1.091507
C11	H33	1.091282
C12	H36	1.088919
C12	H35	1.090952
C12	H37	1.091303
C13	H38	1.083427
C13	C15	1.326455
C16	C17	1.506069
C16	C18	1.468650
C16	H39	1.093937
C17	C19	1.390953
C17	C20	1.384384
C19	H40	1.083124
C19	C21	1.382201
C20	H41	1.081684
C20	C22	1.389419
C21	C23	1.392531
C22	H42	1.081822
C22	C23	1.375872
C24	C25	1.389269
C24	C26	1.385139
C25	H43	1.083028
C25	C27	1.386961
C26	H44	1.082450
C26	C28	1.388474
C27	C29	1.389233
C27	H45	1.082050
C28	C29	1.387588
C28	H46	1.081971
C29	H47	1.081639

Solvation input


CPCM Dielectric	-0.04198098Eh
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	-2149.92404705	Eh
Nuclear Repulsion	3074.23148323	Eh
Electronic Energy	-5224.15553028	Eh
One Electron Energy	-9060.72115962	Eh
Two Electron Energy	3836.56562934	Eh
Potential Energy	-4293.37465787	Eh
Kinetic Energy	2143.45061082	Eh
Virial Ratio	2.00302010
Dispersion correction	-0.028796840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64951	4.43326	-1.21625
y	10.70101	-10.77822	-0.07721
z	23.93327	-24.79861	-0.86534
μ [Debye]			3.79915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92404705	Eh
Final Single Point Energy	-2149.95284389
CPCM Dielectric	-0.04198098	Eh
Nuclear Repulsion	3074.23148323	Eh
Dispersion correction	-0.028796840	Eh

Report data

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