Cyfluthrin_beta_CONF130_water

Title:	Cyfluthrin_beta_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455623
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_CONF130_water
Cl	-5.433350	2.250603	0.022062
Cl	-5.269348	5.109481	0.368568
F	4.270300	-2.817403	1.983223
O	0.827331	1.719389	-0.541612
O	-0.750877	0.159344	-0.262431
O	2.497077	-3.763177	0.295345
N	3.211001	2.284565	-2.740504
C	-1.501623	1.995978	2.189299
C	-2.455048	2.240746	1.057273
C	-0.959119	2.298270	0.804660
C	-1.432742	0.600568	2.758592
C	-1.271360	3.066267	3.228223
C	-3.215125	3.489478	0.930911
C	-0.331454	1.266369	-0.033673
C	-4.465762	3.591537	0.500172
C	1.589469	0.804556	-1.323325
C	2.349403	-0.167376	-0.455640
C	2.495687	1.644104	-2.107500
C	2.066287	-1.523874	-0.549426
C	3.280211	0.298848	0.463691
C	2.730954	-2.425213	0.267150
C	3.934761	-0.595988	1.294758
C	3.654814	-1.940396	1.185441
C	2.112342	-4.439907	-0.838377
C	1.168724	-5.442108	-0.668421
C	2.677789	-4.194046	-2.082577
C	0.784729	-6.207463	-1.759888
C	2.272373	-4.958793	-3.167744
C	1.327665	-5.964836	-3.014224
H	-2.944829	1.349346	0.681849
H	-0.530919	3.287555	0.693063
H	-2.119254	0.522434	3.602920
H	-1.706977	-0.172400	2.045112
H	-0.429516	0.383287	3.129014
H	-2.064338	3.045265	3.977419
H	-0.325038	2.888942	3.741274
H	-1.230620	4.070257	2.808869
H	-2.715712	4.413544	1.196411
H	0.954626	0.266806	-2.034208
H	1.325526	-1.871137	-1.258528
H	3.503831	1.355146	0.542973
H	4.662298	-0.254014	2.018835
H	0.746255	-5.625084	0.311450
H	3.425594	-3.422397	-2.214187
H	0.051853	-6.991942	-1.625035
H	2.706499	-4.766378	-4.140012
H	1.020103	-6.557372	-3.865265

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	1.721313
Cl2	C15	1.722563
F3	C23	1.335822
O4	C16	1.424377
O4	C14	1.343879
O5	C14	1.205716
O6	C21	1.358544
O6	C24	1.375249
N7	C18	1.150025
C8	C9	1.500138
C8	C11	1.508644
C8	C12	1.509272
C8	C10	1.517536
C9	C13	1.467316
C9	C10	1.518198
C9	H30	1.084169
C10	H31	1.083741
C10	C14	1.470233
C11	H34	1.091277
C11	H32	1.091006
C11	H33	1.087078
C12	H37	1.088813
C12	H36	1.090959
C12	H35	1.091123
C13	H38	1.083421
C13	C15	1.326667
C16	C18	1.463216
C16	H39	1.094329
C16	C17	1.508320
C17	C19	1.388898
C17	C20	1.388862
C19	H40	1.082656
C19	C21	1.385998
C20	H41	1.082616
C20	C22	1.385583
C21	C23	1.389900
C22	C23	1.377590
C22	H42	1.081917
C24	C26	1.388601
C24	C25	1.386978
C25	H43	1.082639
C25	C27	1.387271
C26	C28	1.388088
C26	H44	1.082578
C27	H45	1.081989
C27	C29	1.388166
C28	H46	1.082032
C28	C29	1.388583
C29	H47	1.081649

Solvation input


CPCM Dielectric	-0.03778854Eh
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	-2149.92527134	Eh
Nuclear Repulsion	2866.57491554	Eh
Electronic Energy	-5016.50018688	Eh
One Electron Energy	-8646.29214306	Eh
Two Electron Energy	3629.79195619	Eh
Potential Energy	-4293.37865762	Eh
Kinetic Energy	2143.45338628	Eh
Virial Ratio	2.00301937
Dispersion correction	-0.023312677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70596	-14.84907	-0.14311
y	-14.92920	14.92787	-0.00132
z	6.66922	-5.65928	1.00994
μ [Debye]			2.59271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92527134	Eh
Final Single Point Energy	-2149.94858402
CPCM Dielectric	-0.03778854	Eh
Nuclear Repulsion	2866.57491554	Eh
Dispersion correction	-0.023312677	Eh

Report data

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