Cyfluthrin_beta_CONF45_water

Title:	Cyfluthrin_beta_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455653
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_CONF45_water
Cl	-4.067976	4.427288	-0.520654
Cl	-5.587001	3.402454	1.707748
F	4.936189	-2.781625	-1.902841
O	0.982103	0.908516	1.333518
O	0.740099	2.022678	-0.592239
O	2.730994	-3.483974	-0.589835
N	3.273028	0.793154	3.704537
C	-2.000516	0.506418	-0.670316
C	-2.268220	1.868870	-0.100604
C	-1.158292	1.014704	0.483892
C	-1.434614	0.436869	-2.068166
C	-2.917309	-0.646495	-0.343501
C	-3.436013	2.133187	0.749905
C	0.251181	1.392874	0.311264
C	-4.242751	3.181459	0.652639
C	2.387792	1.070012	1.259487
C	3.043091	0.041508	0.366031
C	2.863884	0.910468	2.636000
C	2.521572	-1.243621	0.284727
C	4.201933	0.375091	-0.320372
C	3.160328	-2.194176	-0.494474
C	4.855261	-0.579437	-1.085018
C	4.325416	-1.848951	-1.166895
C	1.397160	-3.722899	-0.836215
C	0.686938	-2.996265	-1.782576
C	0.801329	-4.761349	-0.137268
C	-0.639310	-3.324918	-2.025578
C	-0.524396	-5.081030	-0.395366
C	-1.250824	-4.363292	-1.335269
H	-1.937292	2.690689	-0.725674
H	-1.378495	0.553078	1.439542
H	-2.244705	0.233830	-2.770285
H	-0.955242	1.359837	-2.385223
H	-0.709420	-0.373047	-2.159090
H	-2.402329	-1.591952	-0.521746
H	-3.250182	-0.648249	0.693452
H	-3.801447	-0.624848	-0.982654
H	-3.662705	1.415370	1.529026
H	2.663412	2.079833	0.937291
H	1.625378	-1.518462	0.828234
H	4.603203	1.378275	-0.257625
H	5.760064	-0.335124	-1.625926
H	1.155594	-2.189997	-2.333572
H	1.370810	-5.315424	0.597882
H	-1.195765	-2.763687	-2.764824
H	-0.990278	-5.891193	0.149887
H	-2.285303	-4.611524	-1.531271

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	1.720248
Cl2	C15	1.723108
F3	C23	1.335867
O4	C16	1.416871
O4	C14	1.346794
O5	C14	1.204994
O6	C21	1.362718
O6	C24	1.377280
N7	C18	1.150188
C8	C11	1.509658
C8	C10	1.516539
C8	C9	1.500837
C8	C12	1.508816
C9	C10	1.517622
C9	H30	1.084257
C9	C13	1.468662
C10	H31	1.083907
C10	C14	1.469499
C11	H33	1.087287
C11	H32	1.091074
C11	H34	1.090934
C12	H35	1.091267
C12	H37	1.091185
C12	H36	1.089073
C13	H38	1.083365
C13	C15	1.326334
C16	C17	1.511787
C16	H39	1.095224
C16	C18	1.465232
C17	C20	1.387567
C17	C19	1.389298
C19	H40	1.083559
C19	C21	1.385178
C20	C22	1.386595
C20	H41	1.082281
C21	C23	1.388798
C22	H42	1.082099
C22	C23	1.378080
C24	C25	1.388529
C24	C26	1.386333
C25	H43	1.083191
C25	C27	1.387803
C26	C28	1.387933
C26	H44	1.082476
C27	C29	1.388775
C27	H45	1.082177
C28	C29	1.387899
C28	H46	1.081994
C29	H47	1.081750

Solvation input


CPCM Dielectric	-0.03910469Eh
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	-2149.92441362	Eh
Nuclear Repulsion	2965.35210994	Eh
Electronic Energy	-5115.27652357	Eh
One Electron Energy	-8843.11443963	Eh
Two Electron Energy	3727.83791606	Eh
Potential Energy	-4293.37175047	Eh
Kinetic Energy	2143.44733684	Eh
Virial Ratio	2.00302180
Dispersion correction	-0.026640432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66021	-2.81501	-1.15480
y	-22.98407	22.37011	-0.61395
z	-10.21893	9.12946	-1.08947
μ [Debye]			4.32662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92441362	Eh
Final Single Point Energy	-2149.95105406
CPCM Dielectric	-0.03910469	Eh
Nuclear Repulsion	2965.35210994	Eh
Dispersion correction	-0.026640432	Eh

Report data

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