Cypermethrin_beta_CONF60_gas

Title:	Cypermethrin_beta_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457130
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_CONF60_gas
Cl	-1.086816	-0.004076	0.862500
Cl	-3.943915	0.075761	0.437409
O	1.666249	-2.325966	-0.950405
O	1.606525	-2.996693	1.185504
O	0.745221	2.671325	-1.331141
N	4.146612	-1.490949	-2.981570
C	-1.119052	-4.359633	0.344299
C	-1.355033	-3.018604	0.945272
C	-0.350842	-3.164110	-0.185438
C	-0.428351	-5.412149	1.175639
C	-2.147085	-4.924907	-0.607187
C	-2.575039	-2.215971	0.716795
C	1.057155	-2.856605	0.127432
C	-2.544816	-0.889557	0.679848
C	2.871690	-1.609054	-0.704890
C	2.540749	-0.234258	-0.176161
C	3.573190	-1.550625	-1.988184
C	1.837379	0.647385	-0.982030
C	2.844760	0.100741	1.136009
C	1.432034	1.874959	-0.475862
C	2.442094	1.331201	1.628583
C	1.733032	2.222043	0.837198
C	0.177043	3.830087	-0.868281
C	0.850348	5.028139	-1.044991
C	-1.075960	3.794972	-0.274401
C	0.255846	6.209400	-0.625911
C	-1.659251	4.982447	0.141703
C	-0.996934	6.189580	-0.030887
H	-0.888832	-2.863537	1.914927
H	-0.675908	-2.804175	-1.154450
H	0.117822	-6.109749	0.538951
H	-1.171420	-5.985864	1.732037
H	0.273536	-4.991483	1.890987
H	-2.930839	-5.449381	-0.057425
H	-1.683847	-5.642178	-1.285912
H	-2.623904	-4.157984	-1.218476
H	-3.532342	-2.709610	0.595959
H	3.509821	-2.144372	0.004675
H	1.587208	0.392089	-2.004829
H	3.371603	-0.598431	1.771083
H	2.671797	1.602371	2.650161
H	1.421441	3.174195	1.244877
H	1.824781	5.032146	-1.515931
H	-1.589643	2.850304	-0.148548
H	0.775329	7.147844	-0.767233
H	-2.639073	4.962169	0.599908
H	-1.458687	7.112818	0.292273

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	1.715576
Cl2	C14	1.717001
O3	C15	1.423843
O3	C13	1.346962
O4	C13	1.200395
O5	C23	1.371056
O5	C20	1.355512
N6	C17	1.148560
C7	C8	1.488360
C7	C10	1.508636
C7	C11	1.510534
C7	C9	1.516589
C8	H29	1.087023
C8	C9	1.519236
C8	C12	1.478119
C9	H30	1.083608
C9	C13	1.474755
C10	H31	1.091019
C10	H32	1.091274
C10	H33	1.086889
C11	H35	1.090750
C11	H36	1.090505
C11	H34	1.091596
C12	C14	1.327273
C12	H37	1.083840
C15	H38	1.094193
C15	C17	1.463680
C15	C16	1.509682
C16	C19	1.387962
C16	C18	1.386163
C18	H39	1.083457
C18	C20	1.388326
C19	H40	1.081538
C19	C21	1.385208
C20	C22	1.391112
C21	C22	1.386600
C21	H41	1.081628
C22	H42	1.081612
C23	C24	1.385603
C23	C25	1.387063
C24	C26	1.387241
C24	H43	1.082275
C25	C27	1.386891
C25	H44	1.082639
C26	H45	1.081902
C26	C28	1.387049
C27	C28	1.387668
C27	H46	1.081857
C28	H47	1.081673

Total SCF energy

	Value	Units
Total Energy	-2050.65830629	Eh
Nuclear Repulsion	2901.61860789	Eh
Electronic Energy	-4952.27691418	Eh
One Electron Energy	-8578.80446271	Eh
Two Electron Energy	3626.52754853	Eh
Potential Energy	-4095.20285619	Eh
Kinetic Energy	2044.54454990	Eh
Virial Ratio	2.00299028
Dispersion correction	-0.027736412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36842	-3.75435	-1.38593
y	-10.62555	10.65459	0.02903
z	3.38801	-2.15931	1.22870
μ [Debye]			4.70840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65830629	Eh
Final Single Point Energy	-2050.68604271
Nuclear Repulsion	2901.61860789	Eh
Dispersion correction	-0.027736412	Eh

Report data

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