Cypermethrin_CONF177_gas

Title:	Cypermethrin_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456638
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_CONF177_gas
Cl	-1.043756	-3.811606	2.253297
Cl	-3.743789	-4.781724	1.944911
O	0.928203	-0.287369	1.091033
O	1.454279	-1.736183	-0.530234
O	1.557847	4.109408	-1.473571
N	2.614113	1.109249	3.578374
C	-1.592811	-1.302766	-1.246083
C	-1.383141	-2.625362	-0.585529
C	-0.838504	-1.383480	0.071801
C	-0.860925	-1.007966	-2.531806
C	-2.951506	-0.649586	-1.159956
C	-2.497048	-3.364980	0.047837
C	0.622152	-1.191367	0.140320
C	-2.435130	-3.910760	1.255034
C	2.297317	0.060016	1.206099
C	2.730645	1.047147	0.146793
C	2.451114	0.643200	2.541600
C	1.897345	2.107948	-0.181966
C	3.968592	0.908786	-0.459058
C	2.315808	3.033209	-1.127253
C	4.382885	1.851713	-1.388068
C	3.562179	2.911983	-1.729422
C	0.196103	3.971602	-1.487184
C	-0.411851	3.050549	-2.330471
C	-0.564249	4.796948	-0.674851
C	-1.794374	2.963951	-2.357358
C	-1.948462	4.701790	-0.711811
C	-2.567594	3.784415	-1.546882
H	-0.624292	-3.254669	-1.044800
H	-1.380999	-1.005435	0.930498
H	-0.671467	0.062281	-2.629309
H	-1.473199	-1.315587	-3.381337
H	0.092563	-1.524532	-2.606110
H	-3.588787	-0.974486	-1.985024
H	-2.854702	0.435494	-1.219621
H	-3.469786	-0.881624	-0.229135
H	-3.413945	-3.497935	-0.514566
H	2.930047	-0.832458	1.153532
H	0.933802	2.218002	0.300472
H	4.606654	0.070085	-0.212450
H	5.348199	1.750115	-1.865284
H	3.875382	3.645768	-2.460156
H	0.193087	2.418018	-2.968311
H	-0.072443	5.508143	-0.024305
H	-2.269792	2.255397	-3.023604
H	-2.543360	5.345850	-0.077977
H	-3.646601	3.713583	-1.573055

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	1.715308
Cl2	C14	1.716711
O3	C15	1.417177
O3	C13	1.347121
O4	C13	1.199543
O5	C20	1.361119
O5	C23	1.368767
N6	C17	1.148334
C7	C8	1.493169
C7	C10	1.508525
C7	C9	1.520629
C7	C11	1.510005
C8	H29	1.087570
C8	C9	1.506978
C8	C12	1.479519
C9	H30	1.083780
C9	C13	1.474828
C10	H32	1.091427
C10	H31	1.091251
C10	H33	1.086969
C11	H35	1.091022
C11	H36	1.090359
C11	H34	1.091982
C12	H37	1.083824
C12	C14	1.326286
C15	C16	1.511400
C15	C17	1.465374
C15	H38	1.095272
C16	C19	1.385176
C16	C18	1.388442
C18	C20	1.387367
C18	H39	1.083177
C19	H40	1.082293
C19	C21	1.387015
C20	C22	1.389512
C21	H41	1.081614
C21	C22	1.383565
C22	H42	1.081901
C23	C25	1.385358
C23	C24	1.388913
C24	H43	1.082998
C24	C26	1.385493
C25	H44	1.082073
C25	C27	1.387972
C26	C28	1.388489
C26	H45	1.082569
C27	C28	1.386450
C27	H46	1.081879
C28	H47	1.081646

Total SCF energy

	Value	Units
Total Energy	-2050.65862808	Eh
Nuclear Repulsion	2843.42639608	Eh
Electronic Energy	-4894.08502415	Eh
One Electron Energy	-8461.98894807	Eh
Two Electron Energy	3567.90392391	Eh
Potential Energy	-4095.20549013	Eh
Kinetic Energy	2044.54686205	Eh
Virial Ratio	2.00298930
Dispersion correction	-0.027247499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18896	-0.73816	-0.92712
y	24.70582	-24.63727	0.06856
z	-27.29268	25.52165	-1.77103
μ [Debye]			5.08410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65862808	Eh
Final Single Point Energy	-2050.68587558
Nuclear Repulsion	2843.42639608	Eh
Dispersion correction	-0.027247499	Eh

Report data

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