Cypermethrin_beta_CONF209_gas

Title:	Cypermethrin_beta_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457047
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_beta_CONF209_gas
Cl	-1.203142	-0.906902	-2.485063
Cl	-3.182491	-2.287790	-4.075460
O	1.358321	-1.940892	0.268365
O	-0.272055	-1.148269	1.579243
O	0.342256	3.678158	0.332241
N	4.653620	-1.628682	0.253605
C	-1.794404	-3.762902	0.729332
C	-2.192548	-2.619922	-0.139754
C	-0.723112	-2.931851	0.047807
C	-2.018412	-3.663087	2.217962
C	-1.947601	-5.166192	0.191747
C	-2.805014	-2.798305	-1.473924
C	0.097655	-1.920942	0.738098
C	-2.444330	-2.090898	-2.537448
C	2.191666	-0.858414	0.665905
C	1.863477	0.382764	-0.128444
C	3.565752	-1.303610	0.426430
C	1.296651	1.471576	0.514388
C	2.061676	0.397042	-1.504082
C	0.941176	2.593998	-0.225305
C	1.689289	1.514940	-2.231063
C	1.133628	2.616049	-1.599083
C	0.640494	4.045718	1.614530
C	1.952890	4.173639	2.051926
C	-0.417709	4.348244	2.456557
C	2.196156	4.603934	3.346685
C	-0.159578	4.788867	3.745634
C	1.145038	4.913038	4.197872
H	-2.520595	-1.730473	0.392797
H	-0.225671	-3.415045	-0.784649
H	-1.961944	-2.642669	2.588015
H	-1.281503	-4.258637	2.759103
H	-3.005706	-4.056075	2.466718
H	-1.756617	-5.229596	-0.879764
H	-2.958439	-5.536838	0.372458
H	-1.254223	-5.843803	0.690821
H	-3.608461	-3.515850	-1.592907
H	2.086146	-0.658375	1.736989
H	1.113106	1.435927	1.580566
H	2.506434	-0.453462	-2.004430
H	1.841095	1.536583	-3.301602
H	0.844711	3.492844	-2.163165
H	2.776914	3.947257	1.387530
H	-1.432381	4.243414	2.096820
H	3.217752	4.706344	3.687686
H	-0.986131	5.029159	4.400543
H	1.342827	5.252516	5.205337

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	1.716141
Cl2	C14	1.717303
O3	C13	1.345484
O3	C15	1.422765
O4	C13	1.200514
O5	C23	1.366862
O5	C20	1.358295
N6	C17	1.148476
C7	C10	1.508695
C7	C11	1.510526
C7	C9	1.517494
C7	C8	1.490044
C8	C12	1.478832
C8	H29	1.087357
C8	C9	1.513843
C9	C13	1.473804
C9	H30	1.083470
C10	H33	1.091361
C10	H32	1.091122
C10	H31	1.086913
C11	H35	1.091709
C11	H34	1.090243
C11	H36	1.090415
C12	C14	1.327253
C12	H37	1.083769
C15	H38	1.094701
C15	C17	1.464124
C15	C16	1.509709
C16	C19	1.389916
C16	C18	1.385654
C18	H39	1.082449
C18	C20	1.390446
C19	H40	1.082365
C19	C21	1.384511
C20	C22	1.387368
C21	H41	1.081465
C21	C22	1.385857
C22	H42	1.081865
C23	C24	1.389267
C23	C25	1.385758
C24	C26	1.385905
C24	H43	1.082445
C25	C27	1.386542
C25	H44	1.081647
C26	H45	1.081863
C26	C28	1.387413
C27	H46	1.081590
C27	C28	1.386348
C28	H47	1.081366

Total SCF energy

	Value	Units
Total Energy	-2050.65930746	Eh
Nuclear Repulsion	2831.58134156	Eh
Electronic Energy	-4882.24064901	Eh
One Electron Energy	-8438.75511246	Eh
Two Electron Energy	3556.51446344	Eh
Potential Energy	-4095.21396064	Eh
Kinetic Energy	2044.55465318	Eh
Virial Ratio	2.00298581
Dispersion correction	-0.025850198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90125	-2.23156	-1.33032
y	-1.85648	1.71269	-0.14379
z	26.98116	-26.51797	0.46319
μ [Debye]			3.59910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65930746	Eh
Final Single Point Energy	-2050.68515765
Nuclear Repulsion	2831.58134156	Eh
Dispersion correction	-0.025850198	Eh

Report data

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