Permethrin_trans_CONF12_gas

Title:	Permethrin_trans_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411229
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF12_gas
Cl	1.931642	0.152229	-2.456917
Cl	4.324754	0.532140	-0.889359
O	-1.727554	-1.860002	1.391080
O	-1.570142	-2.545855	-0.732104
O	-2.299251	3.161218	0.270669
C	1.236029	-3.577633	0.172107
C	1.377271	-2.255920	-0.518094
C	0.392135	-2.407705	0.630493
C	2.301179	-4.033336	1.142124
C	0.631311	-4.720415	-0.606857
C	2.563870	-1.407158	-0.354929
C	-1.052913	-2.292862	0.322138
C	2.890024	-0.386514	-1.138165
C	-3.116008	-1.591215	1.205889
C	-3.351161	-0.348665	0.393855
C	-2.677160	0.823055	0.719778
C	-4.254287	-0.356421	-0.658586
C	-2.905192	1.976769	-0.016703
C	-4.494668	0.808450	-1.371964
C	-3.819786	1.975925	-1.062668
C	-1.036926	3.168407	0.795106
C	0.008813	2.486042	0.184977
C	-0.815174	3.931470	1.931236
C	1.281923	2.576690	0.724545
C	0.464958	4.017031	2.458578
C	1.516099	3.338933	1.860751
H	0.897768	-2.198610	-1.488960
H	0.685395	-1.970134	1.577890
H	1.906215	-4.815804	1.791448
H	3.158708	-4.447349	0.608562
H	2.662329	-3.235724	1.791053
H	1.422475	-5.263179	-1.127136
H	0.133952	-5.424688	0.062739
H	-0.093280	-4.393869	-1.347627
H	3.244911	-1.622000	0.459004
H	-3.620034	-2.447291	0.752399
H	-3.504943	-1.468469	2.217397
H	-1.973591	0.834738	1.543509
H	-4.759026	-1.274249	-0.930598
H	-5.197404	0.801970	-2.194519
H	-3.989476	2.884817	-1.624551
H	-0.162641	1.895481	-0.706248
H	-1.642344	4.457742	2.389327
H	2.100018	2.056229	0.245719
H	0.636815	4.616060	3.343141
H	2.513922	3.407119	2.272397

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	C13	1.716930
Cl2	C13	1.721708
O3	C12	1.336093
O3	C14	1.426305
O4	C12	1.201232
O5	C21	1.366949
O5	C18	1.361127
C6	C7	1.497749
C6	C10	1.509443
C6	C8	1.513607
C6	C9	1.511007
C7	H27	1.084338
C7	C8	1.520784
C7	C11	1.468004
C8	H28	1.083988
C8	C12	1.482038
C9	H30	1.091536
C9	H29	1.090814
C9	H31	1.089827
C10	H33	1.091662
C10	H32	1.091432
C10	H34	1.086464
C11	H35	1.082802
C11	C13	1.327234
C14	C15	1.502873
C14	H37	1.090635
C14	H36	1.092045
C15	C17	1.386841
C15	C16	1.390479
C16	H38	1.083364
C16	C18	1.387609
C17	C19	1.386945
C17	H39	1.082202
C18	C20	1.389434
C19	C20	1.383520
C19	H40	1.081886
C20	H41	1.081939
C21	C23	1.386445
C21	C22	1.389766
C22	H42	1.082793
C22	C24	1.385698
C23	H43	1.082137
C23	C25	1.387137
C24	C26	1.388098
C24	H44	1.081403
C25	C26	1.386402
C25	H45	1.082045
C26	H46	1.081551

Total SCF energy

	Value	Units
Total Energy	-1958.42627413	Eh
Nuclear Repulsion	2623.52484350	Eh
Electronic Energy	-4581.95111763	Eh
One Electron Energy	-7900.28376873	Eh
Two Electron Energy	3318.33265110	Eh
Potential Energy	-3911.04672927	Eh
Kinetic Energy	1952.62045514	Eh
Virial Ratio	2.00297335
Dispersion correction	-0.025153202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56907	12.75270	0.18364
y	-17.75727	16.92707	-0.83019
z	14.04762	-13.15278	0.89483
μ [Debye]			3.13752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42627413	Eh
Final Single Point Energy	-1958.45142733
Nuclear Repulsion	2623.5248435	Eh
Dispersion correction	-0.025153202	Eh

Report data

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