Cypermethrin_theta_CONF60_gas

Title:	Cypermethrin_theta_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421566
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF60_gas
Cl	2.912426	-4.447886	1.788295
Cl	3.768828	-5.653624	-0.689564
O	-1.830740	-0.970603	-1.295970
O	-1.352371	-1.528597	0.817225
O	-1.287679	4.042251	-0.643468
N	-4.527580	-0.164679	-3.020560
C	1.546452	-1.011073	-0.414253
C	1.335575	-2.451378	-0.035625
C	0.312268	-1.753301	-0.893674
C	1.433938	0.029878	0.672540
C	2.565761	-0.656491	-1.469934
C	2.146503	-3.530356	-0.620167
C	-1.014609	-1.432139	-0.328697
C	2.845431	-4.420873	0.072582
C	-3.084648	-0.463321	-0.862958
C	-2.939060	0.855097	-0.139416
C	-3.882857	-0.303399	-2.080417
C	-2.166838	1.862569	-0.705190
C	-3.551316	1.050104	1.086690
C	-2.016035	3.064290	-0.035818
C	-3.403980	2.264142	1.742722
C	-2.638453	3.275164	1.189904
C	-0.248346	4.630119	0.016754
C	0.463123	3.998096	1.029330
C	0.112718	5.902749	-0.406557
C	1.536317	4.654163	1.615719
C	1.190250	6.540805	0.184510
C	1.906523	5.923276	1.200302
H	1.031245	-2.606323	0.993556
H	0.302347	-1.988636	-1.952729
H	0.748905	-0.255694	1.467197
H	1.098016	0.982876	0.259108
H	2.413696	0.194117	1.122718
H	2.596098	-1.368745	-2.293587
H	3.565196	-0.613289	-1.034811
H	2.345493	0.323838	-1.894354
H	2.189057	-3.616560	-1.699104
H	-3.593586	-1.185023	-0.215163
H	-1.681120	1.726106	-1.663738
H	-4.133563	0.256841	1.536833
H	-3.886344	2.421415	2.697855
H	-2.523145	4.220922	1.703649
H	0.192069	3.005074	1.363625
H	-0.450929	6.379890	-1.197413
H	2.089100	4.158954	2.403168
H	1.467236	7.531949	-0.149694
H	2.744743	6.426926	1.661953

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	1.717233
Cl2	C14	1.718489
O3	C13	1.347109
O3	C15	1.420253
O4	C13	1.198551
O5	C23	1.364439
O5	C20	1.362405
N6	C17	1.148381
C7	C9	1.517879
C7	C8	1.504097
C7	C11	1.509696
C7	C10	1.509092
C8	C9	1.506890
C8	C12	1.470880
C8	H29	1.084361
C9	C13	1.477480
C9	H30	1.084932
C10	H31	1.087337
C10	H32	1.091776
C10	H33	1.090670
C11	H34	1.089326
C11	H35	1.090903
C11	H36	1.090732
C12	C14	1.327186
C12	H37	1.083211
C15	C17	1.464554
C15	C16	1.510938
C15	H38	1.095221
C16	C19	1.384276
C16	C18	1.389758
C18	H39	1.083217
C18	C20	1.383811
C19	H40	1.082084
C19	C21	1.387795
C20	C22	1.390779
C21	C22	1.383403
C21	H41	1.081522
C22	H42	1.082445
C23	C25	1.388937
C23	C24	1.389587
C24	C26	1.387812
C24	H43	1.082274
C25	H44	1.082042
C25	C27	1.384757
C26	H45	1.082071
C26	C28	1.385739
C27	H46	1.082026
C27	C28	1.387884
C28	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2050.65969470	Eh
Nuclear Repulsion	2747.96812127	Eh
Electronic Energy	-4798.62781596	Eh
One Electron Energy	-8270.85728660	Eh
Two Electron Energy	3472.22947064	Eh
Potential Energy	-4095.19518557	Eh
Kinetic Energy	2044.53549087	Eh
Virial Ratio	2.00299540
Dispersion correction	-0.025266620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59617	4.53074	0.93457
y	36.97892	-36.15219	0.82673
z	1.71348	-0.81104	0.90244
μ [Debye]			3.91412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6596947	Eh
Final Single Point Energy	-2050.68496132
Nuclear Repulsion	2747.96812127	Eh
Dispersion correction	-0.025266620	Eh

Report data

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