Cyfluthrin_CONF293_octanol

Title:	Cyfluthrin_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455112
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_CONF293_octanol
Cl	-3.124593	-0.544072	0.920711
Cl	-4.214251	0.789509	3.233407
F	2.623836	-3.134010	1.461355
O	1.532141	2.798632	-0.026061
O	0.301438	1.632559	-1.473962
O	2.385373	-2.723838	-1.226720
N	3.167997	2.448867	-3.012757
C	-1.950421	3.646890	-0.563962
C	-2.116219	2.310932	0.088415
C	-0.770469	3.021548	0.156152
C	-2.519785	4.884267	0.086909
C	-1.987726	3.704952	-2.071377
C	-2.869494	2.111160	1.331928
C	0.360931	2.403257	-0.550849
C	-3.333654	0.943908	1.761420
C	2.708723	2.125750	-0.459620
C	2.728667	0.687565	-0.000195
C	2.925353	2.290545	-1.901566
C	2.536147	-0.383757	-0.862802
C	2.884257	0.457739	1.362060
C	2.508474	-1.675380	-0.367719
C	2.847761	-0.831504	1.866972
C	2.661647	-1.883632	0.996746
C	1.272839	-3.520595	-1.168610
C	0.088923	-3.135520	-0.553811
C	1.376538	-4.753726	-1.799874
C	-0.989653	-4.011305	-0.561599
C	0.288373	-5.611269	-1.804561
C	-0.898708	-5.249076	-1.180265
H	-2.131168	1.475426	-0.602559
H	-0.514867	3.486216	1.101485
H	-3.585384	4.976131	-0.130803
H	-2.395996	4.898623	1.169284
H	-2.023367	5.773775	-0.304579
H	-3.006123	3.917673	-2.401566
H	-1.347240	4.506552	-2.443870
H	-1.679113	2.777133	-2.547285
H	-3.055147	2.970946	1.964318
H	3.520407	2.668693	0.030578
H	2.411754	-0.240353	-1.928947
H	3.036472	1.285670	2.042817
H	2.971283	-1.020173	2.925417
H	-0.013109	-2.167326	-0.079247
H	2.304429	-5.036461	-2.281356
H	-1.911394	-3.714432	-0.077894
H	0.374120	-6.571890	-2.295912
H	-1.744288	-5.924055	-1.179584

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	1.721796
Cl2	C15	1.722218
F3	C23	1.334442
O4	C16	1.423056
O4	C14	1.342928
O5	C14	1.204015
O6	C24	1.369646
O6	C21	1.360993
N7	C18	1.148341
C8	C12	1.508994
C8	C10	1.517203
C8	C11	1.509606
C8	C9	1.495951
C9	C13	1.467534
C9	H30	1.084315
C9	C10	1.523354
C10	H31	1.083930
C10	C14	1.470442
C11	H32	1.091485
C11	H33	1.089525
C11	H34	1.091292
C12	H37	1.087464
C12	H36	1.091575
C12	H35	1.091516
C13	C15	1.327549
C13	H38	1.083336
C16	C17	1.509916
C16	H39	1.092663
C16	C18	1.467411
C17	C19	1.388843
C17	C20	1.390240
C19	H40	1.082914
C19	C21	1.383533
C20	H41	1.082621
C20	C22	1.385069
C21	C23	1.388739
C22	C23	1.378008
C22	H42	1.082201
C24	C25	1.388495
C24	C26	1.389194
C25	C27	1.389383
C25	H43	1.083061
C26	H44	1.082934
C26	C28	1.385462
C27	H45	1.082456
C27	C29	1.386757
C28	H46	1.082391
C28	C29	1.389277
C29	H47	1.081944

Solvation input


CPCM Dielectric	-0.03409605Eh
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	-2149.93692727	Eh
Nuclear Repulsion	3017.46039810	Eh
Electronic Energy	-5167.39732537	Eh
One Electron Energy	-8948.85542540	Eh
Two Electron Energy	3781.45810003	Eh
Potential Energy	-4293.41338853	Eh
Kinetic Energy	2143.47646125	Eh
Virial Ratio	2.00301401
Dispersion correction	-0.025127741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31043	-0.17817	-0.48859
y	15.94948	-14.12956	1.81992
z	-13.82721	16.09345	2.26624
μ [Debye]			7.49148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93692727	Eh
Final Single Point Energy	-2149.96205501
CPCM Dielectric	-0.03409605	Eh
Nuclear Repulsion	3017.4603981	Eh
Dispersion correction	-0.025127741	Eh

Report data

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