Cyfluthrin_CONF21_octanol

Title:	Cyfluthrin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455085
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_CONF21_octanol
Cl	-2.233888	-0.633786	-1.590246
Cl	-4.251545	-1.145243	0.405343
F	3.232422	-3.084498	0.670891
O	1.126662	2.688339	-0.173396
O	1.346458	2.556080	2.042287
O	1.320103	-2.306373	-1.082777
N	3.109147	3.013200	-2.786083
C	-1.784044	3.472270	0.279329
C	-1.675129	1.993129	0.058496
C	-0.834428	2.666070	1.139580
C	-2.983067	4.034812	1.006259
C	-1.284472	4.393177	-0.809208
C	-2.710466	1.041072	0.474490
C	0.635980	2.644329	1.073606
C	-3.010845	-0.089633	-0.153979
C	2.504353	2.371627	-0.327142
C	2.747358	0.900816	-0.091544
C	2.827538	2.741014	-1.706506
C	1.929211	-0.033393	-0.719411
C	3.731604	0.484191	0.789812
C	2.096146	-1.378628	-0.458216
C	3.915066	-0.867514	1.045267
C	3.091499	-1.780570	0.425503
C	0.321374	-2.918301	-0.369684
C	-0.166800	-2.423783	0.832164
C	-0.216731	-4.066136	-0.936260
C	-1.203854	-3.095614	1.466372
C	-1.252827	-4.722470	-0.290801
C	-1.750818	-4.243928	0.914279
H	-1.127725	1.716848	-0.834512
H	-1.175849	2.514484	2.157255
H	-2.760399	5.037201	1.375978
H	-3.836395	4.113139	0.330225
H	-3.288631	3.435691	1.863496
H	-0.840407	5.294617	-0.383020
H	-0.553789	3.933359	-1.469685
H	-2.127164	4.705388	-1.428807
H	-3.274177	1.262485	1.373111
H	3.133880	2.975073	0.334473
H	1.151925	0.270306	-1.411260
H	4.360365	1.210640	1.287961
H	4.680589	-1.206490	1.730813
H	0.233354	-1.521445	1.276902
H	0.173546	-4.439671	-1.874859
H	-1.586154	-2.707777	2.401786
H	-1.669041	-5.618219	-0.733747
H	-2.558059	-4.760826	1.416193

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	1.721229
Cl2	C15	1.722350
F3	C23	1.334280
O4	C16	1.421962
O4	C14	1.340791
O5	C14	1.204537
O6	C24	1.371283
O6	C21	1.361260
N7	C18	1.148423
C8	C9	1.499496
C8	C12	1.510813
C8	C10	1.513856
C8	C11	1.510807
C9	H30	1.083257
C9	C10	1.525900
C9	C13	1.466760
C10	H31	1.084071
C10	C14	1.472048
C11	H33	1.091479
C11	H32	1.091356
C11	H34	1.089574
C12	H36	1.086996
C12	H35	1.091524
C12	H37	1.091562
C13	H38	1.083657
C13	C15	1.328042
C16	C17	1.509252
C16	C18	1.464083
C16	H39	1.094617
C17	C19	1.391520
C17	C20	1.385318
C19	H40	1.084003
C19	C21	1.380488
C20	H41	1.082230
C20	C22	1.387812
C21	C23	1.390412
C22	C23	1.376968
C22	H42	1.082083
C24	C26	1.388557
C24	C25	1.388272
C25	H43	1.082649
C25	C27	1.388905
C26	H44	1.082965
C26	C28	1.385961
C27	C29	1.386579
C27	H45	1.082391
C28	H46	1.082498
C28	C29	1.388962
C29	H47	1.082007

Solvation input


CPCM Dielectric	-0.03387811Eh
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	-2149.93590696	Eh
Nuclear Repulsion	3152.10464471	Eh
Electronic Energy	-5302.04055167	Eh
One Electron Energy	-9217.52919188	Eh
Two Electron Energy	3915.48864021	Eh
Potential Energy	-4293.40813770	Eh
Kinetic Energy	2143.47223074	Eh
Virial Ratio	2.00301552
Dispersion correction	-0.030040529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09812	3.17232	-0.92580
y	20.59888	-19.48901	1.10987
z	8.05688	-6.44931	1.60757
μ [Debye]			5.49475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93590696	Eh
Final Single Point Energy	-2149.96594749
CPCM Dielectric	-0.03387811	Eh
Nuclear Repulsion	3152.10464471	Eh
Dispersion correction	-0.030040529	Eh

Report data

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