Cyfluthrin_beta_CONF141_water

Title:	Cyfluthrin_beta_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455629
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_CONF141_water
Cl	-5.068616	3.880428	-0.949100
Cl	-4.598854	6.324652	0.511114
F	1.345308	-4.383147	1.328809
O	0.989878	1.780536	0.223150
O	-0.760263	0.938063	-0.884247
O	1.452922	-3.896767	-1.354809
N	4.277640	1.755261	-0.079240
C	-2.183734	1.913185	1.768969
C	-2.560156	2.795356	0.612597
C	-1.099820	2.515405	0.891461
C	-2.518551	0.445399	1.668758
C	-2.261966	2.439554	3.180853
C	-3.050570	4.164154	0.817739
C	-0.327061	1.666988	-0.028063
C	-4.094226	4.706260	0.204258
C	1.844553	0.890465	-0.480374
C	1.719117	-0.530390	0.018039
C	3.199455	1.391393	-0.245187
C	1.674516	-1.572157	-0.896815
C	1.658701	-0.791080	1.381354
C	1.557983	-2.877660	-0.452637
C	1.532917	-2.095467	1.831982
C	1.477645	-3.120881	0.911994
C	2.424055	-4.872411	-1.369201
C	3.712025	-4.660075	-0.896752
C	2.060617	-6.092959	-1.922052
C	4.636703	-5.694002	-0.972078
C	2.998002	-7.112014	-1.995567
C	4.288015	-6.921609	-1.516384
H	-2.974593	2.267477	-0.238898
H	-0.530767	3.313328	1.354928
H	-3.473115	0.259013	2.163088
H	-2.610663	0.092081	0.644516
H	-1.762540	-0.160141	2.172599
H	-3.288137	2.387108	3.548291
H	-1.642372	1.830066	3.840264
H	-1.922840	3.469981	3.275643
H	-2.520281	4.790502	1.525235
H	1.663973	0.932271	-1.559729
H	1.721499	-1.375956	-1.961056
H	1.703052	0.014004	2.103297
H	1.473038	-2.315380	2.889588
H	4.007786	-3.705670	-0.479503
H	1.052831	-6.241944	-2.288730
H	5.640274	-5.529913	-0.601825
H	2.712023	-8.063703	-2.423880
H	5.014128	-7.721811	-1.569140

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	1.720950
Cl2	C15	1.722789
F3	C23	1.335875
O4	C14	1.345485
O4	C16	1.420437
O5	C14	1.205009
O6	C21	1.365112
O6	C24	1.376658
N7	C18	1.149966
C8	C11	1.508821
C8	C10	1.519065
C8	C12	1.508841
C8	C9	1.502370
C9	H30	1.084185
C9	C10	1.512851
C9	C13	1.468400
C10	H31	1.084114
C10	C14	1.470541
C11	H32	1.091006
C11	H34	1.091827
C11	H33	1.087378
C12	H37	1.088931
C12	H35	1.091232
C12	H36	1.090961
C13	C15	1.326445
C13	H38	1.083545
C16	C18	1.463558
C16	H39	1.095155
C16	C17	1.510953
C17	C20	1.389330
C17	C19	1.387165
C19	C21	1.383912
C19	H40	1.083195
C20	H41	1.082280
C20	C22	1.385753
C21	C23	1.388463
C22	H42	1.081886
C22	C23	1.378734
C24	C25	1.388222
C24	C26	1.388333
C25	H43	1.082802
C25	C27	1.389139
C26	C28	1.386567
C26	H44	1.082720
C27	H45	1.082205
C27	C29	1.387397
C28	C29	1.389246
C28	H46	1.082103
C29	H47	1.081826

Solvation input


CPCM Dielectric	-0.03952811Eh
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	-2149.92499479	Eh
Nuclear Repulsion	2848.33077332	Eh
Electronic Energy	-4998.25576812	Eh
One Electron Energy	-8609.77172849	Eh
Two Electron Energy	3611.51596037	Eh
Potential Energy	-4293.37181575	Eh
Kinetic Energy	2143.44682096	Eh
Virial Ratio	2.00302232
Dispersion correction	-0.024144599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56318	-16.80031	-0.23712
y	-24.03480	23.75498	-0.27983
z	10.37089	-8.94264	1.42825
μ [Debye]			3.74812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92499479	Eh
Final Single Point Energy	-2149.94913939
CPCM Dielectric	-0.03952811	Eh
Nuclear Repulsion	2848.33077332	Eh
Dispersion correction	-0.024144599	Eh

Report data

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