Cyfluthrin_CONF253_octanol

Title:	Cyfluthrin_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455097
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_CONF253_octanol
Cl	-1.645852	4.955616	-1.660265
Cl	-4.434563	5.662814	-1.386173
F	2.922418	-2.805213	2.841310
O	0.319406	0.956600	-1.408870
O	0.714255	2.221214	0.389740
O	0.681398	-3.275832	1.367430
N	2.085381	-0.585625	-3.730293
C	-2.358016	1.421860	0.800100
C	-2.171478	2.882295	0.558096
C	-1.530735	1.902269	-0.387909
C	-3.676991	0.782157	0.444984
C	-1.683803	0.789820	1.992000
C	-3.279555	3.739307	0.081869
C	-0.068196	1.748278	-0.392847
C	-3.138235	4.661749	-0.858740
C	1.692312	0.592247	-1.431365
C	2.048120	-0.339522	-0.298398
C	1.892840	-0.065835	-2.724216
C	1.231826	-1.431754	-0.024206
C	3.168284	-0.093358	0.478299
C	1.525812	-2.259404	1.041701
C	3.481614	-0.932571	1.537743
C	2.654217	-1.998757	1.811886
C	1.094298	-4.571682	1.199747
C	0.380307	-5.535947	1.899626
C	2.136576	-4.932409	0.357173
C	0.718448	-6.871957	1.755982
C	2.465118	-6.276306	0.228476
C	1.763915	-7.250337	0.922919
H	-1.481450	3.380719	1.235052
H	-2.003691	1.761818	-1.353668
H	-4.133490	1.221168	-0.442820
H	-3.543849	-0.283830	0.252443
H	-4.386083	0.881810	1.269403
H	-0.773984	1.304515	2.295080
H	-2.362870	0.804032	2.846605
H	-1.431221	-0.253218	1.790932
H	-4.254750	3.630012	0.542880
H	2.339209	1.475694	-1.411341
H	0.353147	-1.643729	-0.622428
H	3.798963	0.761233	0.270128
H	4.348065	-0.747197	2.158874
H	-0.432147	-5.238587	2.550908
H	2.689306	-4.190831	-0.206116
H	0.161572	-7.620776	2.304459
H	3.279167	-6.557128	-0.427282
H	2.027694	-8.294187	0.816443

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	1.719304
Cl2	C15	1.720693
F3	C23	1.334922
O4	C14	1.345099
O4	C16	1.420609
O5	C14	1.203470
O6	C24	1.370340
O6	C21	1.360978
N7	C18	1.148671
C8	C10	1.525304
C8	C9	1.492057
C8	C11	1.508318
C8	C12	1.508199
C9	C10	1.505300
C9	H30	1.087582
C9	C13	1.479560
C10	H31	1.084483
C10	C14	1.470632
C11	H34	1.091975
C11	H33	1.091388
C11	H32	1.090559
C12	H35	1.088365
C12	H37	1.091858
C12	H36	1.091643
C13	H38	1.084196
C13	C15	1.324997
C16	C17	1.509439
C16	C18	1.464496
C16	H39	1.095151
C17	C19	1.390859
C17	C20	1.385143
C19	C21	1.381155
C19	H40	1.083919
C20	C22	1.387399
C20	H41	1.082320
C21	C23	1.390834
C22	C23	1.377132
C22	H42	1.082083
C24	C25	1.389036
C24	C26	1.387948
C25	C27	1.385603
C25	H43	1.082900
C26	C28	1.389447
C26	H44	1.082933
C27	C29	1.389304
C27	H45	1.082436
C28	C29	1.386605
C28	H46	1.082384
C29	H47	1.081915

Solvation input


CPCM Dielectric	-0.03180126Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93680585	Eh
Nuclear Repulsion	2934.46497339	Eh
Electronic Energy	-5084.40177924	Eh
One Electron Energy	-8782.35706463	Eh
Two Electron Energy	3697.95528539	Eh
Potential Energy	-4293.42426203	Eh
Kinetic Energy	2143.48745618	Eh
Virial Ratio	2.00300881
Dispersion correction	-0.025600629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31904	-0.89221	-0.57317
y	-30.20372	30.03905	-0.16468
z	13.79979	-12.44214	1.35764
μ [Debye]			3.76910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93680585	Eh
Final Single Point Energy	-2149.96240648
CPCM Dielectric	-0.03180126	Eh
Nuclear Repulsion	2934.46497339	Eh
Dispersion correction	-0.025600629	Eh

Report data

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