Cyfluthrin_beta_CONF252_water

Title:	Cyfluthrin_beta_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455639
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_CONF252_water
Cl	-1.390064	0.456974	-1.946274
Cl	-3.723343	1.276400	-3.442954
F	1.986576	-3.134931	-1.811148
O	1.285627	2.742305	0.172570
O	0.154269	1.481331	1.626606
O	2.669488	-2.919768	0.815088
N	3.207577	2.107774	2.919133
C	-2.174323	3.565266	1.025552
C	-2.355729	2.314809	0.244650
C	-1.013438	3.021312	0.202972
C	-2.159428	3.479749	2.530730
C	-2.763069	4.851042	0.500525
C	-3.150898	2.233615	-0.999344
C	0.148706	2.328398	0.768091
C	-2.808585	1.430923	-1.997094
C	2.463453	1.987375	0.415345
C	2.357818	0.585623	-0.142454
C	2.843491	2.033714	1.830606
C	2.529768	-0.549326	0.637497
C	2.062021	0.455854	-1.494887
C	2.421959	-1.805058	0.065938
C	1.928041	-0.798409	-2.067956
C	2.109708	-1.915152	-1.281048
C	1.627746	-3.765801	1.114036
C	0.295667	-3.384779	1.036481
C	1.981917	-5.039125	1.540623
C	-0.687077	-4.301518	1.389640
C	0.988755	-5.939165	1.892013
C	-0.350576	-5.577349	1.816188
H	-2.355107	1.400897	0.833521
H	-0.799280	3.583214	-0.698606
H	-1.824996	2.514057	2.903037
H	-1.517629	4.251445	2.958147
H	-3.169038	3.643449	2.911166
H	-2.731109	4.913443	-0.587399
H	-3.804798	4.947702	0.811060
H	-2.217387	5.708303	0.896989
H	-4.053119	2.825826	-1.097198
H	3.244059	2.529667	-0.123925
H	2.757519	-0.483498	1.694348
H	1.933318	1.332649	-2.115548
H	1.696412	-0.907778	-3.119123
H	0.010481	-2.390001	0.717496
H	3.026294	-5.318926	1.595784
H	-1.726074	-4.005462	1.330035
H	1.266035	-6.931729	2.221869
H	-1.122991	-6.283890	2.087833

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	1.721442
Cl2	C15	1.717897
F3	C23	1.335675
O4	C14	1.348538
O4	C16	1.419906
O5	C14	1.206069
O6	C21	1.365677
O6	C24	1.374907
N7	C18	1.150189
C8	C11	1.507679
C8	C10	1.523213
C8	C12	1.508474
C8	C9	1.485382
C9	C13	1.478650
C9	H30	1.087200
C9	C10	1.517441
C10	C14	1.466311
C10	H31	1.083716
C11	H32	1.087666
C11	H33	1.090920
C11	H34	1.091257
C12	H36	1.091318
C12	H35	1.090181
C12	H37	1.090802
C13	C15	1.325518
C13	H38	1.083648
C16	C18	1.466131
C16	H39	1.092812
C16	C17	1.512352
C17	C20	1.390471
C17	C19	1.387804
C19	H40	1.083115
C19	C21	1.383895
C20	C22	1.385473
C20	H41	1.081921
C21	C23	1.387081
C22	C23	1.378166
C22	H42	1.081927
C24	C25	1.387670
C24	C26	1.388801
C25	H43	1.082897
C25	C27	1.389575
C26	H44	1.082615
C26	C28	1.385611
C27	C29	1.386694
C27	H45	1.081997
C28	H46	1.082069
C28	C29	1.389413
C29	H47	1.081488

Solvation input


CPCM Dielectric	-0.03935595Eh
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	-2149.92198064	Eh
Nuclear Repulsion	3062.21676675	Eh
Electronic Energy	-5212.13874739	Eh
One Electron Energy	-9038.55229264	Eh
Two Electron Energy	3826.41354525	Eh
Potential Energy	-4293.39202167	Eh
Kinetic Energy	2143.47004103	Eh
Virial Ratio	2.00301004
Dispersion correction	-0.026956929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54190	5.02782	-1.51408
y	11.04793	-9.22327	1.82466
z	22.01277	-23.83515	-1.82237
μ [Debye]			7.60116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92198064	Eh
Final Single Point Energy	-2149.94893757
CPCM Dielectric	-0.03935595	Eh
Nuclear Repulsion	3062.21676675	Eh
Dispersion correction	-0.026956929	Eh

Report data

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