Cypermethrin_CONF142_water

Title:	Cypermethrin_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456920
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_CONF142_water
Cl	-4.115617	-3.992124	-0.436125
Cl	-2.932556	-6.556764	0.144090
O	1.454379	-1.073869	-0.279886
O	-0.614846	-0.225258	-0.234858
O	1.347735	4.662646	0.565705
N	3.937872	-0.805546	-2.439030
C	-0.940915	-2.196343	2.186481
C	-1.548711	-2.809288	0.960016
C	-0.127165	-2.275144	0.908647
C	-1.506245	-0.881940	2.664516
C	-0.466942	-3.076733	3.317458
C	-1.745367	-4.257235	0.826924
C	0.161980	-1.087631	0.090915
C	-2.788710	-4.843649	0.254047
C	1.895900	0.043447	-1.046070
C	2.302161	1.196599	-0.161436
C	3.038828	-0.446021	-1.818426
C	1.611379	2.396938	-0.250964
C	3.345374	1.040023	0.744619
C	1.993929	3.459592	0.559589
C	3.701610	2.103523	1.557475
C	3.037192	3.316609	1.463731
C	0.741925	5.154038	-0.564994
C	-0.482936	5.781530	-0.393056
C	1.346924	5.103411	-1.814496
C	-1.107255	6.369007	-1.484046
C	0.702958	5.681894	-2.899030
C	-0.521802	6.316961	-2.741212
H	-2.284041	-2.185890	0.464256
H	0.662257	-3.017573	0.919442
H	-0.730183	-0.275177	3.134016
H	-2.274283	-1.074442	3.415727
H	-1.966386	-0.294375	1.873598
H	0.033109	-3.981954	2.976260
H	-1.307969	-3.372337	3.946900
H	0.240075	-2.530154	3.943189
H	-0.975861	-4.911088	1.219541
H	1.132739	0.360178	-1.762944
H	0.788714	2.494015	-0.948383
H	3.881977	0.101943	0.815295
H	4.513150	1.994709	2.264138
H	3.323128	4.150526	2.091924
H	-0.938437	5.816084	0.588235
H	2.309996	4.627211	-1.948371
H	-2.059998	6.863216	-1.347634
H	1.171507	5.640914	-3.873415
H	-1.013644	6.769975	-3.591443

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	1.721079
Cl2	C14	1.722656
O3	C13	1.344611
O3	C15	1.424912
O4	C13	1.205518
O5	C23	1.373664
O5	C20	1.365629
N6	C17	1.150082
C7	C8	1.499778
C7	C11	1.509585
C7	C9	1.516990
C7	C10	1.508566
C8	H29	1.084026
C8	C9	1.519454
C8	C12	1.467289
C9	C13	1.470536
C9	H30	1.083746
C10	H31	1.091267
C10	H33	1.087434
C10	H32	1.091447
C11	H34	1.088987
C11	H35	1.091286
C11	H36	1.090945
C12	C14	1.326889
C12	H37	1.083426
C15	C16	1.509101
C15	C17	1.463693
C15	H38	1.093911
C16	C19	1.390592
C16	C18	1.387807
C18	C20	1.390171
C18	H39	1.082864
C19	C21	1.385161
C19	H40	1.083020
C20	C22	1.387917
C21	C22	1.386296
C21	H41	1.081578
C22	H42	1.082499
C23	C25	1.389188
C23	C24	1.386937
C24	C26	1.387502
C24	H43	1.082408
C25	H44	1.082680
C25	C27	1.387641
C26	H45	1.081929
C26	C28	1.387779
C27	H46	1.081963
C27	C28	1.388616
C28	H47	1.081676

Solvation input


CPCM Dielectric	-0.03589938Eh
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	-2050.67304512	Eh
Nuclear Repulsion	2681.17729376	Eh
Electronic Energy	-4731.85033888	Eh
One Electron Energy	-8137.75012632	Eh
Two Electron Energy	3405.89978745	Eh
Potential Energy	-4095.12445775	Eh
Kinetic Energy	2044.45141263	Eh
Virial Ratio	2.00304318
Dispersion correction	-0.022831050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86245	-13.94518	-0.08273
y	30.34666	-29.79087	0.55578
z	13.72139	-12.09681	1.62459
μ [Debye]			4.36940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67304512	Eh
Final Single Point Energy	-2050.69587617
CPCM Dielectric	-0.03589938	Eh
Nuclear Repulsion	2681.17729376	Eh
Dispersion correction	-0.022831050	Eh

Report data

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