Cypermethrin_zeta_CONF300_gas

Title:	Cypermethrin_zeta_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457964
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_zeta_CONF300_gas
Cl	-1.056410	4.069689	-2.511759
Cl	-3.416460	5.606989	-1.875853
O	0.481504	0.361634	-0.901716
O	1.644335	2.007922	0.069534
O	1.314931	-3.789037	2.226312
N	1.176616	-1.893429	-3.219285
C	-1.126239	2.421188	1.534587
C	-0.885108	3.488439	0.519445
C	-0.750534	2.043776	0.109073
C	-0.139208	2.248545	2.662656
C	-2.548805	2.101170	1.926365
C	-1.991180	4.312879	-0.015834
C	0.588138	1.515110	-0.216391
C	-2.134535	4.621282	-1.297734
C	1.700466	-0.296051	-1.218766
C	2.249818	-1.067589	-0.042908
C	1.389487	-1.189741	-2.337149
C	1.492874	-2.091406	0.516298
C	3.489910	-0.738708	0.479419
C	2.000150	-2.801588	1.594889
C	3.983765	-1.452827	1.561546
C	3.250416	-2.484677	2.116836
C	0.406577	-4.559729	1.554490
C	0.689608	-5.128989	0.319276
C	-0.799968	-4.812570	2.189064
C	-0.253842	-5.949343	-0.279565
C	-1.729254	-5.644968	1.584060
C	-1.463759	-6.211696	0.346874
H	0.063518	4.011697	0.613963
H	-1.555876	1.622223	-0.481280
H	-0.441151	2.866334	3.510161
H	0.873553	2.534267	2.389464
H	-0.115082	1.211734	3.002452
H	-2.889279	2.768103	2.720921
H	-2.619635	1.079675	2.301933
H	-3.244952	2.194990	1.092636
H	-2.715205	4.721165	0.679711
H	2.448248	0.424698	-1.564947
H	0.519195	-2.334638	0.107632
H	4.062377	0.074384	0.053871
H	4.951779	-1.204265	1.975055
H	3.632560	-3.048920	2.957214
H	1.634853	-4.938691	-0.172913
H	-0.999194	-4.365400	3.154051
H	-0.034887	-6.389878	-1.243036
H	-2.668351	-5.844676	2.082881
H	-2.192412	-6.856004	-0.125709

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	1.714778
Cl2	C14	1.717315
O3	C13	1.345938
O3	C15	1.420894
O4	C13	1.200070
O5	C23	1.367632
O5	C20	1.357673
N6	C17	1.148327
C7	C11	1.509833
C7	C10	1.508832
C7	C8	1.492542
C7	C9	1.521737
C8	C12	1.479737
C8	C9	1.507835
C8	H29	1.087485
C9	H30	1.083882
C9	C13	1.475621
C10	H31	1.091374
C10	H33	1.091339
C10	H32	1.087178
C11	H34	1.091806
C11	H36	1.090196
C11	H35	1.090651
C12	H37	1.083832
C12	C14	1.326247
C15	C16	1.509868
C15	C17	1.464981
C15	H38	1.094759
C16	C19	1.385213
C16	C18	1.390639
C18	H39	1.083615
C18	C20	1.387460
C19	H40	1.081632
C19	C21	1.387392
C20	C22	1.391412
C21	H41	1.081584
C21	C22	1.382339
C22	H42	1.081961
C23	C24	1.389215
C23	C25	1.386493
C24	H43	1.082567
C24	C26	1.386250
C25	C27	1.386538
C25	H44	1.082059
C26	H45	1.081799
C26	C28	1.387499
C27	H46	1.081947
C27	C28	1.386469
C28	H47	1.081389

Total SCF energy

	Value	Units
Total Energy	-2050.65994330	Eh
Nuclear Repulsion	2757.98123805	Eh
Electronic Energy	-4808.64118135	Eh
One Electron Energy	-8291.49522842	Eh
Two Electron Energy	3482.85404708	Eh
Potential Energy	-4095.19426745	Eh
Kinetic Energy	2044.53432415	Eh
Virial Ratio	2.00299610
Dispersion correction	-0.024480410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82297	-5.10799	-0.28502
y	-24.58262	24.77028	0.18766
z	27.21698	-25.61976	1.59722
μ [Debye]			4.15145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6599433	Eh
Final Single Point Energy	-2050.68442371
Nuclear Repulsion	2757.98123805	Eh
Dispersion correction	-0.024480410	Eh

Report data

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