Cypermethrin_beta_CONF241_gas

Title:	Cypermethrin_beta_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457066
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_CONF241_gas
Cl	-2.945903	-4.120447	2.937950
Cl	-5.244372	-2.491411	2.316806
O	0.901151	-0.743426	-1.072536
O	1.171324	-2.465446	0.337446
O	1.963075	4.304132	0.575660
N	3.097399	0.396523	-3.274766
C	-1.482386	-3.364906	-1.132336
C	-1.742294	-2.951420	0.287899
C	-0.972942	-2.028082	-0.628268
C	-0.529987	-4.510778	-1.371927
C	-2.598892	-3.304649	-2.146778
C	-3.078495	-2.556439	0.752316
C	0.464760	-1.803125	-0.372068
C	-3.667536	-2.998081	1.856774
C	2.272867	-0.380481	-0.920587
C	2.424660	0.694861	0.125029
C	2.722736	0.057446	-2.243488
C	2.126069	2.016226	-0.190750
C	2.807307	0.341818	1.409231
C	2.221000	2.990563	0.792163
C	2.896825	1.327380	2.383520
C	2.607593	2.644507	2.084455
C	1.521234	4.702003	-0.661012
C	0.164566	4.675752	-0.944891
C	2.437281	5.151544	-1.598191
C	-0.277022	5.112614	-2.184601
C	1.984189	5.587446	-2.834464
C	0.629599	5.566818	-3.131541
H	-1.128363	-3.460205	1.022330
H	-1.498023	-1.162306	-1.016225
H	0.234437	-4.598814	-0.603525
H	-0.029476	-4.403254	-2.336213
H	-1.086846	-5.448876	-1.393099
H	-2.188014	-3.256082	-3.156152
H	-3.248841	-2.439856	-2.019948
H	-3.221860	-4.198076	-2.082144
H	-3.643063	-1.851446	0.154741
H	2.867469	-1.254492	-0.639618
H	1.836043	2.279615	-1.200429
H	3.023805	-0.689875	1.651588
H	3.196258	1.064074	3.389001
H	2.680627	3.415018	2.840695
H	-0.535538	4.322602	-0.198812
H	3.492479	5.161934	-1.358324
H	-1.335056	5.097264	-2.410022
H	2.695565	5.939411	-3.569360
H	0.281007	5.906111	-4.097519

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	1.717382
Cl2	C14	1.718940
O3	C13	1.343151
O3	C15	1.427033
O4	C13	1.200547
O5	C20	1.356047
O5	C23	1.372182
N6	C17	1.148425
C7	C8	1.501862
C7	C10	1.509136
C7	C11	1.509738
C7	C9	1.516811
C8	C12	1.468716
C8	C9	1.511230
C8	H29	1.084049
C9	C13	1.477576
C9	H30	1.084338
C10	H31	1.087445
C10	H32	1.091751
C10	H33	1.091132
C11	H34	1.090878
C11	H36	1.091091
C11	H35	1.089214
C12	H37	1.082981
C12	C14	1.327345
C15	C16	1.507552
C15	C17	1.464319
C15	H38	1.093796
C16	C18	1.390999
C16	C19	1.385725
C18	H39	1.083024
C18	C20	1.387250
C19	C21	1.388735
C19	H40	1.081665
C20	C22	1.392561
C21	H41	1.081657
C21	C22	1.381274
C22	H42	1.082091
C23	C25	1.385472
C23	C24	1.386299
C24	H43	1.082356
C24	C26	1.386625
C25	H44	1.082168
C25	C27	1.386966
C26	H45	1.081890
C26	C28	1.387429
C27	C28	1.386937
C27	H46	1.081669
C28	H47	1.081550

Total SCF energy

	Value	Units
Total Energy	-2050.66212134	Eh
Nuclear Repulsion	2702.65554843	Eh
Electronic Energy	-4753.31766977	Eh
One Electron Energy	-8180.74427377	Eh
Two Electron Energy	3427.42660400	Eh
Potential Energy	-4095.20098905	Eh
Kinetic Energy	2044.53886771	Eh
Virial Ratio	2.00299493
Dispersion correction	-0.023048495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21549	-14.82486	-0.60937
y	9.54739	-9.40025	0.14714
z	-22.77270	22.70207	-0.07063
μ [Debye]			1.60349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66212134	Eh
Final Single Point Energy	-2050.68516984
Nuclear Repulsion	2702.65554843	Eh
Dispersion correction	-0.023048495	Eh

Report data

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