Cypermethrin_CONF26_gas

Title:	Cypermethrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456672
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_CONF26_gas
Cl	-2.621987	0.253162	-0.479105
Cl	-4.244797	-1.127356	-2.425658
O	1.537398	-1.545754	0.596584
O	2.561200	-2.420940	-1.187518
O	0.849746	3.532886	-0.388715
N	2.633272	-0.409426	3.499947
C	-0.529493	-3.780248	0.168382
C	-1.041116	-2.446920	-0.284855
C	0.287601	-2.964564	-0.813540
C	-0.109377	-3.927920	1.612020
C	-1.130308	-5.049400	-0.389913
C	-2.178256	-2.301671	-1.203247
C	1.575844	-2.303309	-0.515844
C	-2.911807	-1.203499	-1.341881
C	2.718989	-0.828194	0.920987
C	2.804880	0.483135	0.178994
C	2.657805	-0.600999	2.367656
C	1.740108	1.375427	0.254372
C	3.938612	0.789426	-0.552268
C	1.833553	2.599391	-0.390788
C	4.016458	2.015299	-1.200171
C	2.977521	2.921137	-1.118168
C	-0.190962	3.448074	0.497104
C	0.025313	3.480548	1.868473
C	-1.476022	3.385496	-0.017146
C	-1.062267	3.436802	2.726411
C	-2.557329	3.357480	0.852254
C	-2.354554	3.374989	2.223702
H	-0.953478	-1.657682	0.451859
H	0.282635	-3.348387	-1.827269
H	0.706527	-4.646615	1.707486
H	-0.949301	-4.306533	2.196320
H	0.208438	-2.995200	2.069914
H	-0.438093	-5.881651	-0.256039
H	-1.352044	-4.989514	-1.454936
H	-2.055807	-5.299181	0.131419
H	-2.454450	-3.146583	-1.821500
H	3.608052	-1.430442	0.709482
H	0.851484	1.113463	0.815079
H	4.752289	0.079976	-0.623777
H	4.897377	2.266150	-1.775292
H	3.035206	3.879396	-1.617187
H	1.031986	3.537692	2.262803
H	-1.623361	3.365875	-1.088808
H	-0.895724	3.455569	3.795079
H	-3.561323	3.313761	0.451376
H	-3.199124	3.344300	2.898480

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	1.717626
Cl2	C14	1.719661
O3	C13	1.346426
O3	C15	1.419960
O4	C13	1.198294
O5	C20	1.356206
O5	C23	1.369285
N6	C17	1.148645
C7	C10	1.510760
C7	C8	1.498314
C7	C11	1.511099
C7	C9	1.515636
C8	C12	1.468887
C8	H29	1.083201
C8	C9	1.520839
C9	H30	1.083970
C9	C13	1.478327
C10	H32	1.090975
C10	H33	1.086573
C10	H31	1.091483
C11	H34	1.090745
C11	H35	1.089508
C11	H36	1.091204
C12	C14	1.327892
C12	H37	1.082772
C15	H38	1.094472
C15	C17	1.465678
C15	C16	1.509144
C16	C18	1.391261
C16	C19	1.383440
C18	C20	1.386741
C18	H39	1.082899
C19	H40	1.081898
C19	C21	1.388741
C20	C22	1.393293
C21	H41	1.081531
C21	C22	1.380818
C22	H42	1.081946
C23	C24	1.388698
C23	C25	1.385550
C24	H43	1.082660
C24	C26	1.385930
C25	H44	1.081921
C25	C27	1.387756
C26	C28	1.388000
C26	H45	1.081730
C27	C28	1.386468
C27	H46	1.081951
C28	H47	1.081465

Total SCF energy

	Value	Units
Total Energy	-2050.65875557	Eh
Nuclear Repulsion	2891.76842982	Eh
Electronic Energy	-4942.42718539	Eh
One Electron Energy	-8558.91727054	Eh
Two Electron Energy	3616.49008515	Eh
Potential Energy	-4095.19308813	Eh
Kinetic Energy	2044.53433257	Eh
Virial Ratio	2.00299551
Dispersion correction	-0.026647648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69782	-12.13375	-0.43593
y	-11.57709	10.96939	-0.60770
z	10.21562	-10.68594	-0.47032
μ [Debye]			2.24563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65875557	Eh
Final Single Point Energy	-2050.68540321
Nuclear Repulsion	2891.76842982	Eh
Dispersion correction	-0.026647648	Eh

Report data

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