Cyfluthrin_beta_CONF1_water

Title:	Cyfluthrin_beta_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455606
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_CONF1_water
Cl	-2.124142	-0.530490	2.126702
Cl	-4.549401	-1.192116	0.714690
F	4.165054	-3.070407	-0.469053
O	0.939018	2.277138	0.099536
O	1.133717	1.909919	-2.093994
O	1.622474	-2.685841	0.281853
N	2.858365	3.033855	2.665569
C	-1.928621	3.163175	-0.593885
C	-1.885716	1.821145	0.070060
C	-1.038663	2.076669	-1.169219
C	-1.341570	4.340445	0.146725
C	-3.108679	3.549253	-1.453077
C	-2.995239	0.862878	-0.010606
C	0.432729	2.081400	-1.127039
C	-3.184798	-0.149656	0.826233
C	2.343889	2.178601	0.249897
C	2.845460	0.759034	0.093828
C	2.613242	2.666225	1.603889
C	1.997463	-0.308500	0.343926
C	4.153669	0.534643	-0.311450
C	2.434030	-1.603399	0.118228
C	4.615475	-0.762218	-0.472966
C	3.747475	-1.815946	-0.274070
C	0.368029	-2.660845	-0.290026
C	-0.602762	-3.442028	0.319180
C	0.076262	-1.927561	-1.433954
C	-1.879381	-3.486535	-0.220735
C	-1.209552	-1.975879	-1.955576
C	-2.191427	-2.751261	-1.356223
H	-1.330303	1.798251	0.999857
H	-1.403075	1.642586	-2.093334
H	-0.591618	4.062278	0.882905
H	-0.891569	5.050803	-0.548758
H	-2.138099	4.862750	0.678906
H	-3.936426	3.896372	-0.832416
H	-2.829375	4.366227	-2.119975
H	-3.472123	2.733992	-2.076956
H	-3.725515	0.984496	-0.801524
H	2.869494	2.839495	-0.448105
H	0.980560	-0.151401	0.683738
H	4.815652	1.367799	-0.508922
H	5.633542	-0.953781	-0.785205
H	-0.361596	-4.006434	1.211078
H	0.826881	-1.320705	-1.923456
H	-2.636225	-4.092902	0.258925
H	-1.437808	-1.399331	-2.842455
H	-3.191278	-2.778212	-1.766884

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	1.720827
Cl2	C15	1.720845
F3	C23	1.336437
O4	C16	1.416326
O4	C14	1.341316
O5	C14	1.206562
O6	C24	1.378877
O6	C21	1.362746
N7	C18	1.149957
C8	C11	1.509668
C8	C9	1.497901
C8	C12	1.509902
C8	C10	1.517738
C9	H30	1.083296
C9	C10	1.522696
C9	C13	1.468272
C10	H31	1.084072
C10	C14	1.472004
C11	H33	1.091241
C11	H34	1.091090
C11	H32	1.087091
C12	H36	1.090968
C12	H35	1.091273
C12	H37	1.089021
C13	C15	1.327199
C13	H38	1.083349
C16	C17	1.513638
C16	C18	1.464112
C16	H39	1.095558
C17	C20	1.387808
C17	C19	1.386101
C19	H40	1.083625
C19	C21	1.385025
C20	H41	1.082296
C20	C22	1.386074
C21	C23	1.387160
C22	H42	1.081966
C22	C23	1.379611
C24	C25	1.387016
C24	C26	1.389750
C25	H43	1.082681
C25	C27	1.386811
C26	H44	1.082273
C26	C28	1.388431
C27	H45	1.081928
C27	C29	1.388284
C28	C29	1.387271
C28	H46	1.082157
C29	H47	1.081236

Solvation input


CPCM Dielectric	-0.03909909Eh
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	-2149.92162142	Eh
Nuclear Repulsion	3176.35293108	Eh
Electronic Energy	-5326.27455250	Eh
One Electron Energy	-9265.81995729	Eh
Two Electron Energy	3939.54540479	Eh
Potential Energy	-4293.37455533	Eh
Kinetic Energy	2143.45293390	Eh
Virial Ratio	2.00301788
Dispersion correction	-0.031684184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24250	4.96827	-1.27423
y	22.80696	-21.31906	1.48791
z	-14.88696	13.28752	-1.59944
μ [Debye]			6.42816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92162142	Eh
Final Single Point Energy	-2149.95330561
CPCM Dielectric	-0.03909909	Eh
Nuclear Repulsion	3176.35293108	Eh
Dispersion correction	-0.031684184	Eh

Report data

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