Cypermethrin_theta_CONF145_gas

Title:	Cypermethrin_theta_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457524
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_theta_CONF145_gas
Cl	3.288716	-4.964848	1.294624
Cl	2.285000	-7.215453	-0.203014
O	-1.600997	-1.240527	-0.257083
O	0.343561	-0.900597	0.795385
O	-0.398030	4.235929	1.322541
N	-4.766800	-0.490384	0.320208
C	1.415552	-2.333162	-1.819391
C	1.488296	-3.243723	-0.628099
C	0.189407	-2.535656	-0.950678
C	2.190947	-1.039124	-1.764016
C	1.338852	-2.913933	-3.211550
C	1.554620	-4.705104	-0.750650
C	-0.295268	-1.483089	-0.035241
C	2.280659	-5.510333	0.015736
C	-2.177802	-0.186448	0.499629
C	-1.772455	1.174739	-0.015070
C	-3.626560	-0.370806	0.387617
C	-1.274479	2.116357	0.868375
C	-1.914592	1.480526	-1.363457
C	-0.917647	3.376995	0.407322
C	-1.541936	2.735021	-1.814586
C	-1.043199	3.689394	-0.940272
C	-0.607111	5.581579	1.200987
C	0.482777	6.416977	1.392531
C	-1.869952	6.108437	0.958316
C	0.305265	7.791529	1.347155
C	-2.030710	7.484164	0.905236
C	-0.948221	8.330666	1.099291
H	2.017519	-2.826629	0.221130
H	-0.597503	-3.130255	-1.401066
H	2.296603	-0.647858	-0.755188
H	1.708445	-0.272155	-2.372558
H	3.193267	-1.197944	-2.165010
H	0.716401	-3.805751	-3.274050
H	2.334519	-3.179590	-3.570397
H	0.921390	-2.180088	-3.902454
H	0.960255	-5.182818	-1.519668
H	-1.906566	-0.277155	1.556846
H	-1.146913	1.880539	1.917667
H	-2.313199	0.749982	-2.055313
H	-1.640091	2.979697	-2.863813
H	-0.752562	4.664338	-1.309060
H	1.457400	5.987618	1.584389
H	-2.721167	5.453914	0.818943
H	1.155486	8.442498	1.502301
H	-3.014117	7.895316	0.718765
H	-1.083003	9.403051	1.061735

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	1.717349
Cl2	C14	1.719100
O3	C15	1.420000
O3	C13	1.346469
O4	C13	1.198891
O5	C23	1.367210
O5	C20	1.358453
N6	C17	1.148473
C7	C10	1.509582
C7	C11	1.510392
C7	C9	1.516278
C7	C8	1.501196
C8	C12	1.468010
C8	H29	1.084082
C8	C9	1.514110
C9	C13	1.476764
C9	H30	1.084262
C10	H31	1.087192
C10	H33	1.091176
C10	H32	1.091500
C11	H35	1.091191
C11	H34	1.089353
C11	H36	1.090941
C12	C14	1.327733
C12	H37	1.082991
C15	H38	1.095219
C15	C17	1.464730
C15	C16	1.510646
C16	C19	1.389912
C16	C18	1.383871
C18	H39	1.083004
C18	C20	1.388923
C19	C21	1.384250
C19	H40	1.082242
C20	C22	1.389016
C21	C22	1.387080
C21	H41	1.081840
C22	H42	1.082123
C23	C25	1.389689
C23	C24	1.386519
C24	H43	1.082150
C24	C26	1.386709
C25	H44	1.082771
C25	C27	1.386104
C26	H45	1.081992
C26	C28	1.386843
C27	C28	1.387806
C27	H46	1.082084
C28	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-2050.66092627	Eh
Nuclear Repulsion	2651.37703598	Eh
Electronic Energy	-4702.03796225	Eh
One Electron Energy	-8077.98569994	Eh
Two Electron Energy	3375.94773769	Eh
Potential Energy	-4095.18678118	Eh
Kinetic Energy	2044.52585491	Eh
Virial Ratio	2.00300073
Dispersion correction	-0.023052065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06452	6.94144	0.87692
y	39.46777	-38.39858	1.06918
z	-16.50075	15.32276	-1.17799
μ [Debye]			4.61727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66092627	Eh
Final Single Point Energy	-2050.68397834
Nuclear Repulsion	2651.37703598	Eh
Dispersion correction	-0.023052065	Eh

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