Cyfluthrin_CONF111_octanol

Title:	Cyfluthrin_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455029
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_CONF111_octanol
Cl	-5.563074	2.210630	-0.789248
Cl	-5.505705	5.082056	-0.515740
F	4.357658	-2.670598	-1.912110
O	0.626098	1.640985	0.782912
O	-0.912555	0.195799	0.054373
O	2.698959	-3.834148	-0.229592
N	2.896007	1.706041	3.177025
C	-1.284307	2.489737	-2.096101
C	-2.435335	2.469888	-1.131736
C	-1.016034	2.501267	-0.602666
C	-0.941266	3.758977	-2.836886
C	-1.029324	1.245805	-2.910573
C	-3.282553	3.648932	-0.915742
C	-0.475699	1.316577	0.085115
C	-4.600203	3.637105	-0.760631
C	1.286356	0.577523	1.455102
C	2.095772	-0.289736	0.519225
C	2.174752	1.229334	2.421093
C	1.982423	-1.670145	0.605075
C	2.957676	0.291985	-0.401610
C	2.759410	-2.481130	-0.210112
C	3.716299	-0.512751	-1.236392
C	3.618280	-1.883010	-1.124732
C	2.414135	-4.545083	0.908259
C	2.980458	-4.235993	2.138059
C	1.577252	-5.641258	0.763922
C	2.687065	-5.034980	3.233899
C	1.304641	-6.438632	1.865990
C	1.851597	-6.136384	3.105184
H	-2.931408	1.509900	-1.043557
H	-0.664863	3.448685	-0.209484
H	0.088076	3.715960	-3.196974
H	-1.591145	3.881452	-3.705349
H	-1.031525	4.653741	-2.222301
H	0.035092	1.133748	-3.125755
H	-1.374306	0.333623	-2.428839
H	-1.551232	1.325210	-3.865912
H	-2.799233	4.617692	-0.873825
H	0.576693	-0.034474	2.021257
H	1.289968	-2.111741	1.311487
H	3.050800	1.368029	-0.474353
H	4.393812	-0.079670	-1.960767
H	3.645995	-3.388900	2.248644
H	1.149254	-5.869992	-0.204061
H	3.125044	-4.795038	4.194137
H	0.654977	-7.296838	1.752282
H	1.632239	-6.757002	3.963895

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	1.721270
Cl2	C15	1.722727
F3	C23	1.336764
O4	C14	1.343919
O4	C16	1.420821
O5	C14	1.203300
O6	C21	1.354508
O6	C24	1.371590
N7	C18	1.148430
C8	C9	1.501752
C8	C11	1.509109
C8	C10	1.517383
C8	C12	1.508558
C9	C13	1.467848
C9	C10	1.515030
C9	H30	1.084178
C10	H31	1.084211
C10	C14	1.472581
C11	H34	1.089249
C11	H32	1.091356
C11	H33	1.091591
C12	H36	1.087730
C12	H35	1.091715
C12	H37	1.091497
C13	H38	1.083444
C13	C15	1.326801
C16	C17	1.511012
C16	C18	1.465348
C16	H39	1.094849
C17	C19	1.387713
C17	C20	1.388962
C19	C21	1.387781
C19	H40	1.083291
C20	H41	1.082513
C20	C22	1.385630
C21	C23	1.389941
C22	C23	1.378291
C22	H42	1.082267
C24	C25	1.388764
C24	C26	1.386653
C25	C27	1.387561
C25	H43	1.082929
C26	H44	1.082817
C26	C28	1.387327
C27	H45	1.082338
C27	C29	1.388404
C28	C29	1.387846
C28	H46	1.082363
C29	H47	1.081975

Solvation input


CPCM Dielectric	-0.03276210Eh
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	-2149.93913944	Eh
Nuclear Repulsion	2853.52236962	Eh
Electronic Energy	-5003.46150906	Eh
One Electron Energy	-8620.10591004	Eh
Two Electron Energy	3616.64440099	Eh
Potential Energy	-4293.40106375	Eh
Kinetic Energy	2143.46192431	Eh
Virial Ratio	2.00302185
Dispersion correction	-0.023448118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16709	-18.24312	-0.07602
y	-11.61890	11.89842	0.27953
z	-3.73314	2.90843	-0.82471
μ [Debye]			2.22181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93913944	Eh
Final Single Point Energy	-2149.96258756
CPCM Dielectric	-0.0327621	Eh
Nuclear Repulsion	2853.52236962	Eh
Dispersion correction	-0.023448118	Eh

Report data

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