Cypermethrin_CONF62_water

Title:	Cypermethrin_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456985
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_CONF62_water
Cl	-2.773911	-4.403940	-1.876234
Cl	-3.693468	-5.679796	0.541262
O	1.956518	-1.182144	1.131227
O	1.190548	-1.361399	-0.960494
O	0.942719	3.696724	0.746154
N	4.861653	-0.591227	2.603841
C	-1.513604	-0.962576	0.674162
C	-1.414146	-2.333592	0.066285
C	-0.265634	-1.802167	0.892985
C	-1.494267	0.223760	-0.258232
C	-2.378715	-0.736368	1.889644
C	-2.189122	-3.466488	0.585601
C	0.996488	-1.447071	0.225413
C	-2.798176	-4.383428	-0.154769
C	3.161218	-0.632215	0.621044
C	2.978774	0.772063	0.086576
C	4.094455	-0.622861	1.747758
C	2.041470	1.620287	0.662428
C	3.746181	1.194537	-0.987870
C	1.869610	2.890781	0.138863
C	3.579999	2.480912	-1.482486
C	2.640878	3.335528	-0.928622
C	0.065279	4.409733	-0.033740
C	-0.485370	3.883666	-1.195881
C	-0.296473	5.670567	0.416777
C	-1.395034	4.644488	-1.915877
C	-1.216958	6.414055	-0.307812
C	-1.764473	5.909413	-1.479097
H	-1.238993	-2.336389	-1.003366
H	-0.153918	-2.195726	1.897061
H	-0.927593	0.050767	-1.170419
H	-1.078092	1.099935	0.242555
H	-2.516192	0.468914	-0.551942
H	-3.423372	-0.621926	1.595350
H	-2.075915	0.180386	2.397524
H	-2.320282	-1.545603	2.615762
H	-2.275894	-3.572046	1.660477
H	3.595608	-1.273381	-0.153404
H	1.433352	1.305705	1.501822
H	4.465364	0.523497	-1.439908
H	4.179970	2.819027	-2.316468
H	2.510869	4.333861	-1.326396
H	-0.216161	2.893778	-1.542308
H	0.137488	6.064733	1.326583
H	-1.820692	4.237377	-2.823265
H	-1.497697	7.398001	0.043639
H	-2.474623	6.495673	-2.046185

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	1.721758
Cl2	C14	1.722375
O3	C15	1.419158
O3	C13	1.346233
O4	C13	1.204730
O5	C23	1.373506
O5	C20	1.370209
N6	C17	1.149988
C7	C11	1.508968
C7	C8	1.503027
C7	C10	1.509015
C7	C9	1.519943
C8	C12	1.467559
C8	H29	1.083900
C8	C9	1.511597
C9	H30	1.084222
C9	C13	1.471291
C10	H31	1.087718
C10	H33	1.091191
C10	H32	1.091637
C11	H36	1.088817
C11	H34	1.091336
C11	H35	1.090902
C12	H37	1.083527
C12	C14	1.326602
C15	C17	1.463046
C15	C16	1.513585
C15	H38	1.095243
C16	C19	1.386302
C16	C18	1.389111
C18	H39	1.083214
C18	C20	1.384851
C19	C21	1.388172
C19	H40	1.082524
C20	C22	1.390028
C21	C22	1.385309
C21	H41	1.081579
C22	H42	1.082495
C23	C25	1.386915
C23	C24	1.389436
C24	C26	1.387347
C24	H43	1.082757
C25	H44	1.082329
C25	C27	1.387478
C26	C28	1.388271
C26	H45	1.081793
C27	H46	1.081888
C27	C28	1.387928
C28	H47	1.081482

Solvation input


CPCM Dielectric	-0.03771314Eh
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	-2050.67247482	Eh
Nuclear Repulsion	2758.63046791	Eh
Electronic Energy	-4809.30294273	Eh
One Electron Energy	-8292.32129521	Eh
Two Electron Energy	3483.01835248	Eh
Potential Energy	-4095.13403072	Eh
Kinetic Energy	2044.46155591	Eh
Virial Ratio	2.00303792
Dispersion correction	-0.025754882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63724	-4.75587	-1.11863
y	38.09177	-36.85146	1.24030
z	1.01842	-1.70297	-0.68455
μ [Debye]			4.58813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67247482	Eh
Final Single Point Energy	-2050.6982297
CPCM Dielectric	-0.03771314	Eh
Nuclear Repulsion	2758.63046791	Eh
Dispersion correction	-0.025754882	Eh

Report data

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