Cyfluthrin_beta_CONF139_water

Title:	Cyfluthrin_beta_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455627
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_beta_CONF139_water
Cl	-5.255421	3.601398	-0.724792
Cl	-4.746752	6.208554	0.396442
F	1.857694	-4.169064	1.554902
O	0.914715	1.810383	-0.093505
O	-0.939556	0.780381	-0.798478
O	1.437493	-3.978063	-1.134332
N	4.096424	1.913875	-0.959301
C	-1.996688	2.061601	1.901373
C	-2.579294	2.768395	0.711523
C	-1.081248	2.565403	0.800124
C	-2.275510	0.585925	2.047237
C	-1.887418	2.772805	3.227601
C	-3.099010	4.138359	0.804457
C	-0.417601	1.625813	-0.116410
C	-4.210671	4.579816	0.230768
C	1.695462	0.887528	-0.840023
C	1.750879	-0.472847	-0.186369
C	3.033324	1.479422	-0.897466
C	1.598699	-1.610836	-0.965592
C	1.959958	-0.583419	1.182580
C	1.644740	-2.862166	-0.376840
C	1.996425	-1.833739	1.779260
C	1.832384	-2.955937	0.995880
C	2.438054	-4.919019	-1.216923
C	2.046928	-6.200427	-1.579672
C	3.773870	-4.619904	-0.987527
C	3.006336	-7.193463	-1.704932
C	4.721123	-5.628237	-1.111007
C	4.346243	-6.915665	-1.465990
H	-3.087123	2.118638	0.007864
H	-0.487149	3.432838	1.064631
H	-3.135275	0.444792	2.703865
H	-2.503747	0.092917	1.105050
H	-1.424887	0.074805	2.502498
H	-2.842038	2.738623	3.755162
H	-1.144586	2.278589	3.855411
H	-1.591245	3.816478	3.133482
H	-2.531623	4.856844	1.383816
H	1.333727	0.800007	-1.869661
H	1.436733	-1.532133	-2.033823
H	2.091738	0.297293	1.797415
H	2.147279	-1.937093	2.845570
H	1.001258	-6.416989	-1.758097
H	4.089447	-3.618712	-0.722075
H	2.699800	-8.192952	-1.983922
H	5.762377	-5.395667	-0.930183
H	5.090481	-7.695138	-1.558049

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	1.721017
Cl2	C15	1.722678
F3	C23	1.335973
O4	C14	1.345235
O4	C16	1.420745
O5	C14	1.205159
O6	C24	1.375988
O6	C21	1.364541
N7	C18	1.150111
C8	C11	1.508853
C8	C12	1.508851
C8	C9	1.501576
C8	C10	1.518090
C9	C13	1.468177
C9	C10	1.514331
C9	H30	1.084071
C10	H31	1.084141
C10	C14	1.470813
C11	H34	1.091818
C11	H32	1.090997
C11	H33	1.087596
C12	H36	1.090960
C12	H37	1.088958
C12	H35	1.091232
C13	H38	1.083423
C13	C15	1.326572
C16	C17	1.510283
C16	C18	1.464074
C16	H39	1.094836
C17	C20	1.389231
C17	C19	1.387576
C19	H40	1.083303
C19	C21	1.383682
C20	C22	1.385878
C20	H41	1.082147
C21	C23	1.388655
C22	H42	1.081876
C22	C23	1.378377
C24	C26	1.387983
C24	C25	1.388010
C25	C27	1.386461
C25	H43	1.082664
C26	H44	1.082792
C26	C28	1.388982
C27	C29	1.389106
C27	H45	1.082025
C28	H46	1.082126
C28	C29	1.387090
C29	H47	1.081639

Solvation input


CPCM Dielectric	-0.03954246Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92528028	Eh
Nuclear Repulsion	2845.25403873	Eh
Electronic Energy	-4995.17931901	Eh
One Electron Energy	-8603.65392841	Eh
Two Electron Energy	3608.47460940	Eh
Potential Energy	-4293.37696580	Eh
Kinetic Energy	2143.45168552	Eh
Virial Ratio	2.00302017
Dispersion correction	-0.023961722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61241	-18.62577	-0.01337
y	-22.02068	21.89606	-0.12462
z	11.06544	-9.53973	1.52571
μ [Debye]			3.89112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92528028	Eh
Final Single Point Energy	-2149.949242
CPCM Dielectric	-0.03954246	Eh
Nuclear Repulsion	2845.25403873	Eh
Dispersion correction	-0.023961722	Eh

Report data

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