Cypermethrin_beta_CONF320_gas

Title:	Cypermethrin_beta_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457103
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_CONF320_gas
Cl	-1.601957	-0.629091	-1.509909
Cl	-4.068460	-1.545612	-2.703863
O	1.685579	-2.305605	-0.346395
O	0.672995	-2.130959	1.640712
O	0.694263	2.825235	1.719802
N	4.763406	-1.673591	-1.381991
C	-1.186659	-4.423548	0.561742
C	-1.799093	-3.090180	0.302759
C	-0.371811	-3.350059	-0.135390
C	-0.884561	-4.823053	1.984885
C	-1.589355	-5.585012	-0.316611
C	-2.841781	-2.865772	-0.721792
C	0.683730	-2.554643	0.517570
C	-2.837135	-1.819558	-1.538555
C	2.605391	-1.289710	0.038543
C	2.002681	0.070567	-0.216919
C	3.807512	-1.514411	-0.765733
C	1.665970	0.884049	0.851896
C	1.716800	0.466166	-1.518990
C	1.036055	2.101149	0.621935
C	1.082403	1.676439	-1.735454
C	0.732364	2.498061	-0.673562
C	0.654747	4.190150	1.658553
C	1.698457	4.927984	1.114161
C	-0.443432	4.825702	2.216979
C	1.628735	6.312021	1.126872
C	-0.495124	6.211581	2.232397
C	0.535215	6.959683	1.683900
H	-1.876412	-2.443332	1.173518
H	-0.219764	-3.504787	-1.197062
H	-0.047189	-5.521597	2.020256
H	-1.751563	-5.327089	2.415174
H	-0.641810	-3.976100	2.620921
H	-0.803640	-6.341169	-0.334956
H	-1.782760	-5.285307	-1.347050
H	-2.494590	-6.059376	0.067309
H	-3.667438	-3.564173	-0.796202
H	2.882451	-1.390440	1.092380
H	1.867499	0.575080	1.869596
H	1.983446	-0.164824	-2.357153
H	0.848205	1.987921	-2.744469
H	0.226751	3.436634	-0.858511
H	2.560072	4.428612	0.689623
H	-1.244543	4.234255	2.640379
H	2.441948	6.886899	0.704103
H	-1.351512	6.706417	2.670994
H	0.489311	8.040108	1.693492

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	1.715721
Cl2	C14	1.717309
O3	C13	1.346164
O3	C15	1.423473
O4	C13	1.200446
O5	C23	1.366860
O5	C20	1.358836
N6	C17	1.148410
C7	C9	1.517349
C7	C10	1.508709
C7	C11	1.510850
C7	C8	1.489972
C8	C9	1.515469
C8	H29	1.087480
C8	C12	1.478939
C9	H30	1.083608
C9	C13	1.474181
C10	H33	1.086646
C10	H31	1.091058
C10	H32	1.091281
C11	H36	1.091726
C11	H34	1.090623
C11	H35	1.090428
C12	C14	1.327286
C12	H37	1.083979
C15	C16	1.509594
C15	H38	1.094295
C15	C17	1.463709
C16	C18	1.384736
C16	C19	1.390545
C18	C20	1.389607
C18	H39	1.082492
C19	H40	1.082481
C19	C21	1.383502
C20	C22	1.388553
C21	C22	1.387517
C21	H41	1.081657
C22	H42	1.082021
C23	C24	1.389278
C23	C25	1.386277
C24	C26	1.385850
C24	H43	1.082583
C25	H44	1.082061
C25	C27	1.386928
C26	H45	1.081912
C26	C28	1.387635
C27	H46	1.081957
C27	C28	1.386400
C28	H47	1.081442

Total SCF energy

	Value	Units
Total Energy	-2050.65886351	Eh
Nuclear Repulsion	2819.40089391	Eh
Electronic Energy	-4870.05975741	Eh
One Electron Energy	-8414.37881244	Eh
Two Electron Energy	3544.31905503	Eh
Potential Energy	-4095.20541976	Eh
Kinetic Energy	2044.54655626	Eh
Virial Ratio	2.00298957
Dispersion correction	-0.025958537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23030	-6.64003	-1.40973
y	-3.36737	3.48658	0.11921
z	15.93006	-15.60047	0.32959
μ [Debye]			3.69233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65886351	Eh
Final Single Point Energy	-2050.68482204
Nuclear Repulsion	2819.40089391	Eh
Dispersion correction	-0.025958537	Eh

Report data

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