Cypermethrin_CONF22_water

Title:	Cypermethrin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456942
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF22_water
Cl	-2.715632	0.327646	-0.063581
Cl	-4.529117	-0.936381	-1.910103
O	1.678663	-1.636338	0.252970
O	2.308171	-2.275224	-1.789860
O	0.783849	3.370030	-0.454191
N	3.267328	-0.920938	3.046217
C	-0.535039	-3.698341	0.063415
C	-1.064153	-2.343080	-0.291354
C	0.155202	-2.895169	-1.023127
C	0.081971	-3.885520	1.429325
C	-1.254377	-4.938091	-0.414487
C	-2.306811	-2.153900	-1.048559
C	1.477027	-2.257429	-0.914778
C	-3.069429	-1.068596	-1.002687
C	2.918597	-0.985175	0.455408
C	2.939235	0.426419	-0.084883
C	3.099417	-0.957344	1.908875
C	1.792492	1.210141	-0.026299
C	4.130981	0.939210	-0.574685
C	1.861996	2.531736	-0.444940
C	4.177971	2.258141	-1.003091
C	3.051835	3.059965	-0.932517
C	-0.231627	3.249076	0.462955
C	-1.514651	3.508123	0.003307
C	-0.002327	2.954655	1.801546
C	-2.579544	3.467883	0.891697
C	-1.079664	2.901119	2.674554
C	-2.369711	3.154936	2.227457
H	-0.844185	-1.570985	0.436148
H	-0.025579	-3.256583	-2.028771
H	0.910544	-4.594354	1.388070
H	-0.670006	-4.300438	2.102554
H	0.441378	-2.964040	1.879481
H	-2.112281	-5.150286	0.225575
H	-0.584172	-5.797484	-0.366078
H	-1.609724	-4.863184	-1.441274
H	-2.633826	-2.953881	-1.701626
H	3.749207	-1.562293	0.036549
H	0.861940	0.796796	0.342846
H	5.014625	0.315825	-0.620386
H	5.101170	2.668252	-1.389407
H	3.087979	4.091588	-1.258196
H	-1.677469	3.739372	-1.041645
H	0.998540	2.769111	2.169981
H	-3.579304	3.669287	0.530111
H	-0.902770	2.665203	3.715682
H	-3.203362	3.111564	2.915383

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	C14	1.719472
Cl2	C14	1.723825
O3	C15	1.415073
O3	C13	1.337926
O4	C13	1.207015
O5	C20	1.365732
O5	C23	1.373673
N6	C17	1.150246
C7	C8	1.497516
C7	C11	1.510900
C7	C9	1.517264
C7	C10	1.510446
C8	H29	1.083409
C8	C12	1.467429
C8	C9	1.525490
C9	C13	1.471623
C9	H30	1.083800
C10	H31	1.091183
C10	H33	1.086710
C10	H32	1.091267
C11	H35	1.090905
C11	H36	1.089116
C11	H34	1.091194
C12	C14	1.327243
C12	H37	1.083238
C15	C17	1.464936
C15	H38	1.094724
C15	C16	1.511601
C16	C18	1.390206
C16	C19	1.386766
C18	C20	1.388058
C18	H39	1.083074
C19	H40	1.082370
C19	C21	1.387559
C20	C22	1.390135
C21	H41	1.081539
C21	C22	1.384227
C22	H42	1.082414
C23	C25	1.389636
C23	C24	1.387275
C24	H43	1.082548
C24	C26	1.387391
C25	H44	1.082546
C25	C27	1.387683
C26	H45	1.082048
C26	C28	1.387883
C27	C28	1.388719
C27	H46	1.082079
C28	H47	1.081710

Solvation input


CPCM Dielectric	-0.03715999Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.66986065	Eh
Nuclear Repulsion	2901.97605998	Eh
Electronic Energy	-4952.64592063	Eh
One Electron Energy	-8579.30262392	Eh
Two Electron Energy	3626.65670328	Eh
Potential Energy	-4095.12960805	Eh
Kinetic Energy	2044.45974739	Eh
Virial Ratio	2.00303753
Dispersion correction	-0.027074623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58114	-12.99275	-0.41161
y	-11.47089	10.46762	-1.00328
z	8.28689	-8.66043	-0.37354
μ [Debye]			2.91534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66986065	Eh
Final Single Point Energy	-2050.69693528
CPCM Dielectric	-0.03715999	Eh
Nuclear Repulsion	2901.97605998	Eh
Dispersion correction	-0.027074623	Eh

Report data

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