Cypermethrin_theta_CONF13_gas

Title:	Cypermethrin_theta_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421665
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_CONF13_gas
Cl	3.257029	-1.152823	-1.678024
Cl	4.803972	-0.445947	0.654281
O	-1.746570	-1.474894	-0.106886
O	-2.260263	-1.836976	2.037144
O	-1.212867	3.599826	0.157262
N	-3.467879	-1.071031	-2.892593
C	0.610964	-3.393387	0.503896
C	1.039938	-1.964619	0.325002
C	-0.050989	-2.295975	1.314661
C	-0.111695	-4.071603	-0.633933
C	1.501650	-4.333413	1.279542
C	2.334580	-1.465391	0.820612
C	-1.455002	-1.857694	1.150935
C	3.331082	-1.081686	0.033692
C	-3.042951	-0.937693	-0.317294
C	-3.148911	0.491322	0.161811
C	-3.267892	-1.016388	-1.762931
C	-2.095297	1.364746	-0.079549
C	-4.293447	0.920102	0.809946
C	-2.194074	2.681557	0.345488
C	-4.388484	2.246402	1.209855
C	-3.347664	3.126877	0.985415
C	0.039055	3.160337	-0.194071
C	0.887861	2.654588	0.779521
C	0.444574	3.250212	-1.515277
C	2.160094	2.237865	0.420804
C	1.720635	2.829376	-1.862801
C	2.579301	2.321308	-0.899578
H	0.707664	-1.507755	-0.600318
H	0.227792	-2.289854	2.363089
H	-0.798546	-4.832404	-0.258591
H	0.613139	-4.572846	-1.276881
H	-0.677275	-3.384380	-1.257554
H	0.923551	-5.176450	1.660488
H	1.985515	-3.855776	2.130940
H	2.288158	-4.730251	0.635953
H	2.492090	-1.388435	1.889623
H	-3.803088	-1.550008	0.179142
H	-1.207675	1.018689	-0.593412
H	-5.101800	0.229270	1.011049
H	-5.278451	2.592880	1.717584
H	-3.412999	4.158140	1.305988
H	0.554565	2.596207	1.807786
H	-0.233422	3.646212	-2.260034
H	2.829975	1.849172	1.175970
H	2.041639	2.897190	-2.893657
H	3.572377	1.992453	-1.173369

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	1.714793
Cl2	C14	1.720087
O3	C13	1.346722
O3	C15	1.418964
O4	C13	1.197598
O5	C23	1.372550
O5	C20	1.356987
N6	C17	1.148528
C7	C8	1.502465
C7	C11	1.509502
C7	C9	1.516521
C7	C10	1.508929
C8	C12	1.473416
C8	H29	1.084135
C8	C9	1.509749
C9	C13	1.479915
C9	H30	1.084877
C10	H31	1.091542
C10	H33	1.086766
C10	H32	1.090876
C11	H35	1.089560
C11	H34	1.090885
C11	H36	1.091000
C12	H37	1.083290
C12	C14	1.326457
C15	C17	1.465148
C15	H38	1.095074
C15	C16	1.510911
C16	C18	1.389686
C16	C19	1.383436
C18	C20	1.387229
C18	H39	1.082443
C19	H40	1.082186
C19	C21	1.388536
C20	C22	1.392331
C21	H41	1.081609
C21	C22	1.381635
C22	H42	1.081915
C23	C25	1.384958
C23	C24	1.387132
C24	C26	1.385970
C24	H43	1.082508
C25	C27	1.387879
C25	H44	1.082200
C26	H45	1.081711
C26	C28	1.387842
C27	H46	1.081807
C27	C28	1.386809
C28	H47	1.081345

Total SCF energy

	Value	Units
Total Energy	-2050.65791901	Eh
Nuclear Repulsion	2927.80140533	Eh
Electronic Energy	-4978.45932433	Eh
One Electron Energy	-8630.72089912	Eh
Two Electron Energy	3652.26157479	Eh
Potential Energy	-4095.20191736	Eh
Kinetic Energy	2044.54399835	Eh
Virial Ratio	2.00299036
Dispersion correction	-0.029114661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86663	14.50880	0.64216
y	-8.63552	8.26059	-0.37493
z	6.72795	-5.76056	0.96739
μ [Debye]			3.10140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65791901	Eh
Final Single Point Energy	-2050.68703367
Nuclear Repulsion	2927.80140533	Eh
Dispersion correction	-0.029114661	Eh

Report data

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