Cyfluthrin_CONF176_octanol

Title:	Cyfluthrin_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455067
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_CONF176_octanol
Cl	-3.312151	5.452003	0.862351
Cl	-5.003017	5.186868	-1.461216
F	3.889435	-3.329227	1.905963
O	0.666007	0.943888	-1.374377
O	0.603881	2.031041	0.578119
O	2.486534	-3.883586	-0.372077
N	2.936277	0.586721	-3.747362
C	-2.415496	1.119852	0.490744
C	-2.298657	2.565045	0.102406
C	-1.430279	1.529643	-0.588124
C	-3.598994	0.305747	0.025072
C	-1.935214	0.726044	1.865770
C	-3.327112	3.246883	-0.693281
C	0.024412	1.549910	-0.360794
C	-3.808193	4.460431	-0.455040
C	2.086115	0.889741	-1.295223
C	2.565999	-0.243791	-0.424162
C	2.543562	0.714994	-2.675988
C	2.255342	-1.557161	-0.765272
C	3.301575	0.023756	0.719718
C	2.704375	-2.600124	0.021362
C	3.749229	-1.017801	1.520396
C	3.451857	-2.312435	1.160001
C	1.796321	-4.741361	0.444692
C	0.867962	-4.309206	1.381410
C	2.043528	-6.095107	0.258768
C	0.191481	-5.253096	2.143802
C	1.355222	-7.023611	1.023426
C	0.429561	-6.608900	1.972672
H	-1.779163	3.181473	0.827658
H	-1.721535	1.255048	-1.595685
H	-3.889608	0.517201	-1.003435
H	-3.366946	-0.759169	0.084670
H	-4.465465	0.491730	0.662640
H	-1.164185	1.383751	2.260589
H	-2.774446	0.754894	2.563292
H	-1.543847	-0.293321	1.864508
H	-3.724870	2.726524	-1.556576
H	2.496232	1.839014	-0.936593
H	1.680882	-1.786050	-1.655796
H	3.539281	1.044161	0.990360
H	4.332295	-0.824837	2.411414
H	0.657592	-3.255681	1.520781
H	2.770470	-6.414251	-0.477765
H	-0.531563	-4.917659	2.876146
H	1.551958	-8.078244	0.879107
H	-0.101649	-7.336665	2.571853

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	1.721857
Cl2	C15	1.722703
F3	C23	1.334841
O4	C16	1.423343
O4	C14	1.343971
O5	C14	1.203673
O6	C21	1.359972
O6	C24	1.370870
N7	C18	1.148269
C8	C9	1.501013
C8	C10	1.517411
C8	C12	1.508792
C8	C11	1.510061
C9	H30	1.084365
C9	C13	1.468244
C9	C10	1.517554
C10	H31	1.084164
C10	C14	1.472486
C11	H33	1.091533
C11	H32	1.089493
C11	H34	1.091721
C12	H36	1.091641
C12	H37	1.091913
C12	H35	1.087633
C13	C15	1.326988
C13	H38	1.083634
C16	H39	1.094500
C16	C18	1.465028
C16	C17	1.507956
C17	C19	1.392050
C17	C20	1.386043
C19	H40	1.084171
C19	C21	1.381374
C20	H41	1.082117
C20	C22	1.387919
C21	C23	1.392118
C22	H42	1.082180
C22	C23	1.376369
C24	C26	1.388635
C24	C25	1.387822
C25	H43	1.083326
C25	C27	1.389171
C26	H44	1.082949
C26	C28	1.385852
C27	C29	1.387145
C27	H45	1.082422
C28	H46	1.082490
C28	C29	1.389209
C29	H47	1.082055

Solvation input


CPCM Dielectric	-0.03227356Eh
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	-2149.93961055	Eh
Nuclear Repulsion	2870.03060089	Eh
Electronic Energy	-5019.97021144	Eh
One Electron Energy	-8652.98042425	Eh
Two Electron Energy	3633.01021281	Eh
Potential Energy	-4293.39722364	Eh
Kinetic Energy	2143.45761308	Eh
Virial Ratio	2.00302408
Dispersion correction	-0.023513254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12249	-1.16742	-1.04493
y	-30.13965	29.44707	-0.69258
z	9.70775	-8.32927	1.37848
μ [Debye]			4.73605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93961055	Eh
Final Single Point Energy	-2149.96312381
CPCM Dielectric	-0.03227356	Eh
Nuclear Repulsion	2870.03060089	Eh
Dispersion correction	-0.023513254	Eh

Report data

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