Cyhalothrin_CONF44_water

Title:	Cyhalothrin_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456060
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF44_water
Cl	4.568406	-0.802622	0.175593
F	4.513652	-4.566815	-0.760024
F	5.432079	-3.593693	0.928304
F	6.049000	-3.089645	-1.064678
O	-1.813840	-1.618364	0.436622
O	-0.372204	0.081903	0.626357
O	-3.603511	3.884096	0.138112
N	-4.609984	-2.585813	1.875809
C	0.704385	-1.381436	-1.989219
C	1.669585	-1.465976	-0.835879
C	0.223621	-1.865483	-0.637783
C	0.336033	-0.006460	-2.487911
C	0.747892	-2.412930	-3.089140
C	2.698797	-2.503558	-0.772319
C	-0.637229	-1.015099	0.203603
C	3.950116	-2.323527	-0.365065
C	-2.793369	-0.858205	1.142407
C	4.983269	-3.401472	-0.317866
C	-3.380616	0.228126	0.273978
C	-3.808129	-1.833188	1.541516
C	-3.236710	1.552210	0.659824
C	-4.003081	-0.100155	-0.924953
C	-3.692694	2.558007	-0.182342
C	-4.474556	0.914425	-1.742482
C	-4.310869	2.244339	-1.384238
C	-2.521183	4.378352	0.823420
C	-1.227777	3.905945	0.634185
C	-2.770024	5.438611	1.683953
C	-0.184560	4.500125	1.330924
C	-1.714809	6.030970	2.361840
C	-0.419246	5.560763	2.195609
H	1.939692	-0.507704	-0.407921
H	0.007369	-2.926520	-0.583014
H	0.391857	0.763183	-1.721037
H	1.017214	0.283186	-3.289311
H	-0.675550	-0.005770	-2.897593
H	0.921103	-3.424186	-2.724349
H	-0.199512	-2.419116	-3.629834
H	1.536051	-2.171936	-3.804214
H	2.415984	-3.502507	-1.082205
H	-2.374991	-0.432757	2.059922
H	-2.760785	1.787665	1.603692
H	-4.119025	-1.134578	-1.224072
H	-4.962790	0.671812	-2.676612
H	-4.665305	3.036275	-2.031414
H	-1.022471	3.088537	-0.045455
H	-3.782200	5.799586	1.815947
H	0.821809	4.129251	1.187488
H	-1.912076	6.859002	3.029867
H	0.400662	6.018236	2.732754

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	C16	1.728510
F2	C18	1.331941
F3	C18	1.338402
F4	C18	1.338188
O5	C17	1.426692
O5	C15	1.342624
O6	C15	1.205144
O7	C26	1.373088
O7	C23	1.367171
N8	C20	1.149421
C9	C11	1.513874
C9	C10	1.506304
C9	C12	1.508289
C9	C13	1.508542
C10	C11	1.513162
C10	H32	1.083693
C10	C14	1.462838
C11	H33	1.084234
C11	C15	1.473820
C12	H34	1.087917
C12	H35	1.090937
C12	H36	1.091394
C13	H39	1.091148
C13	H38	1.090854
C13	H37	1.088905
C14	C16	1.328182
C14	H40	1.083472
C16	C18	1.493854
C17	C19	1.509683
C17	H41	1.094477
C17	C20	1.462743
C19	C21	1.386645
C19	C22	1.390204
C21	C23	1.388810
C21	H42	1.082973
C22	H43	1.083026
C22	C24	1.385646
C23	C25	1.387473
C24	H44	1.081588
C24	C25	1.387012
C25	H45	1.082416
C26	C28	1.388016
C26	C27	1.389920
C27	H46	1.082690
C27	C29	1.388091
C28	H47	1.082694
C28	C30	1.387047
C29	C31	1.388420
C29	H48	1.082081
C30	C31	1.388240
C30	H49	1.082040
C31	H50	1.081691

Solvation input


CPCM Dielectric	-0.03848181Eh
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	-1928.17546796	Eh
Nuclear Repulsion	3117.87558326	Eh
Electronic Energy	-5046.05105122	Eh
One Electron Energy	-8842.34051086	Eh
Two Electron Energy	3796.28945964	Eh
Potential Energy	-3849.77461025	Eh
Kinetic Energy	1921.59914229	Eh
Virial Ratio	2.00342232
Dispersion correction	-0.025695631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.18206	37.02055	-0.16152
y	26.65953	-26.12305	0.53648
z	-12.16725	10.52090	-1.64635
μ [Debye]			4.42037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17546796	Eh
Final Single Point Energy	-1928.20116359
CPCM Dielectric	-0.03848181	Eh
Nuclear Repulsion	3117.87558326	Eh
Dispersion correction	-0.025695631	Eh

Report data

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