Cypermethrin_zeta_CONF238_gas

Title:	Cypermethrin_zeta_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457946
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_CONF238_gas
Cl	-1.666668	3.636348	1.946414
Cl	-3.146652	5.827964	0.783173
O	1.482123	1.148916	0.164500
O	-0.419033	-0.021010	0.326377
O	1.530457	-4.596640	-0.547405
N	4.436191	1.084893	1.650094
C	-1.199187	1.907079	-2.056612
C	-1.903660	2.284169	-0.797001
C	-0.405867	2.106030	-0.773998
C	-1.406225	0.522708	-2.620746
C	-0.980119	2.960793	-3.115800
C	-2.486626	3.629525	-0.597129
C	0.167278	0.959638	-0.042968
C	-2.439317	4.280512	0.557505
C	2.179182	0.082416	0.797569
C	2.422468	-1.067756	-0.149749
C	3.440393	0.660345	1.267273
C	1.851610	-2.299843	0.125054
C	3.183441	-0.878746	-1.296082
C	2.036658	-3.354923	-0.760225
C	3.371013	-1.941275	-2.164669
C	2.797512	-3.175845	-1.907671
C	0.392955	-4.763099	0.194396
C	-0.751931	-4.011776	-0.040033
C	0.402091	-5.755142	1.162501
C	-1.889469	-4.260564	0.711110
C	-0.747230	-6.001428	1.898288
C	-1.894291	-5.253870	1.680001
H	-2.449122	1.477773	-0.312800
H	0.195645	3.007252	-0.741411
H	-2.235676	0.536224	-3.329707
H	-1.636879	-0.215897	-1.856836
H	-0.518125	0.185063	-3.157789
H	-1.850682	3.036496	-3.770343
H	-0.122372	2.702746	-3.738214
H	-0.793945	3.948473	-2.693401
H	-3.006691	4.103652	-1.421071
H	1.625757	-0.270254	1.674019
H	1.252489	-2.428105	1.017170
H	3.633929	0.082878	-1.506124
H	3.967176	-1.808283	-3.057379
H	2.937991	-4.005722	-2.587545
H	-0.756294	-3.234251	-0.793208
H	1.303673	-6.329570	1.329784
H	-2.779085	-3.671370	0.533394
H	-0.739647	-6.777304	2.652276
H	-2.786840	-5.443482	2.260420

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	1.714935
Cl2	C14	1.716350
O3	C13	1.344502
O3	C15	1.422705
O4	C13	1.200769
O5	C23	1.368170
O5	C20	1.357716
N6	C17	1.148219
C7	C8	1.491677
C7	C11	1.510028
C7	C10	1.509170
C7	C9	1.521196
C8	H29	1.087315
C8	C12	1.479791
C8	C9	1.508525
C9	C13	1.475505
C9	H30	1.084011
C10	H31	1.091237
C10	H32	1.087335
C10	H33	1.091394
C11	H36	1.090226
C11	H34	1.091805
C11	H35	1.090742
C12	C14	1.326349
C12	H37	1.083579
C15	C16	1.509800
C15	C17	1.464676
C15	H38	1.094906
C16	C19	1.388843
C16	C18	1.385436
C18	H39	1.082251
C18	C20	1.389660
C19	H40	1.082487
C19	C21	1.385133
C20	C22	1.388380
C21	H41	1.081678
C21	C22	1.385321
C22	H42	1.081970
C23	C25	1.386167
C23	C24	1.389319
C24	H43	1.082514
C24	C26	1.385678
C25	H44	1.082036
C25	C27	1.386715
C26	H45	1.081734
C26	C28	1.387599
C27	H46	1.081914
C27	C28	1.386449
C28	H47	1.081426

Total SCF energy

	Value	Units
Total Energy	-2050.65956208	Eh
Nuclear Repulsion	2782.02303081	Eh
Electronic Energy	-4832.68259290	Eh
One Electron Energy	-8339.40096090	Eh
Two Electron Energy	3506.71836801	Eh
Potential Energy	-4095.20249629	Eh
Kinetic Energy	2044.54293421	Eh
Virial Ratio	2.00299168
Dispersion correction	-0.025163785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98782	-3.26711	-1.27929
y	-26.89291	26.47426	-0.41865
z	-22.09797	20.75027	-1.34770
μ [Debye]			4.84154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65956208	Eh
Final Single Point Energy	-2050.68472587
Nuclear Repulsion	2782.02303081	Eh
Dispersion correction	-0.025163785	Eh

Report data

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