Phenothrin_RS_CONF278_gas

Title:	Phenothrin_RS_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417113
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF278_gas
O	-2.041658	1.346613	-1.798951
O	-1.070405	-0.588807	-1.236576
O	3.277660	1.144260	0.212883
C	-3.897469	-1.450064	-0.287022
C	-3.250324	-0.799295	0.889100
C	-3.278753	-0.079472	-0.464103
C	-5.409016	-1.468927	-0.307488
C	-3.292640	-2.672401	-0.932784
C	-2.006574	-1.303191	1.513676
C	-2.016249	0.153202	-1.189741
C	-1.373321	-0.720595	2.534545
C	-0.176743	-1.357707	3.173743
C	-1.772811	0.595785	3.128264
C	-0.829842	1.788203	-2.412637
C	0.159380	2.236639	-1.374759
C	1.289550	1.477187	-1.112486
C	-0.089448	3.385866	-0.631308
C	2.149758	1.845531	-0.086226
C	0.787334	3.761961	0.372055
C	1.902062	2.989123	0.658944
C	3.296885	-0.219940	0.182472
C	4.532792	-0.808104	-0.056427
C	2.178304	-1.008823	0.424147
C	4.649865	-2.188089	-0.050139
C	2.311682	-2.389213	0.415190
C	3.539859	-2.987606	0.181824
H	-3.946460	-0.354540	1.593703
H	-3.980411	0.743585	-0.535491
H	-5.787742	-2.352747	0.209005
H	-5.786368	-1.493586	-1.331292
H	-5.836354	-0.593030	0.182619
H	-2.207904	-2.658961	-0.967691
H	-3.650303	-2.769997	-1.959308
H	-3.606750	-3.566649	-0.391047
H	-1.611135	-2.241575	1.141639
H	0.703796	-0.714319	3.103198
H	0.074032	-2.314131	2.716369
H	-0.351343	-1.532570	4.238820
H	-1.988373	0.495104	4.195103
H	-2.641053	1.042786	2.648988
H	-0.951540	1.311935	3.042496
H	-1.132039	2.619767	-3.049259
H	-0.408321	1.008075	-3.049097
H	1.475542	0.580723	-1.689447
H	-0.969941	3.982798	-0.834220
H	0.598309	4.657752	0.948737
H	2.583554	3.267204	1.452101
H	5.393616	-0.178988	-0.241653
H	1.204272	-0.571390	0.600125
H	5.615639	-2.639271	-0.236223
H	1.434581	-2.997723	0.591813
H	3.631740	-4.065160	0.177641

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.340154
O1	C14	1.428324
O2	C10	1.203076
O3	C21	1.364674
O3	C18	1.361400
C4	C5	1.491831
C4	C7	1.511803
C4	C8	1.508951
C4	C6	1.514163
C5	C9	1.480176
C5	C6	1.533007
C5	H27	1.085761
C6	H28	1.083902
C6	C10	1.474654
C7	H30	1.091411
C7	H29	1.091483
C7	H31	1.090880
C8	H34	1.091707
C8	H32	1.085381
C8	H33	1.091421
C9	C11	1.335141
C9	H35	1.084135
C11	C13	1.498316
C11	C12	1.498761
C12	H37	1.089415
C12	H38	1.093367
C12	H36	1.092828
C13	H39	1.093046
C13	H41	1.093029
C13	H40	1.087823
C14	H43	1.091495
C14	H42	1.090004
C14	C15	1.502280
C15	C17	1.391171
C15	C16	1.386665
C16	H44	1.082185
C16	C18	1.388829
C17	C19	1.384533
C17	H45	1.082945
C18	C20	1.387240
C19	C20	1.386435
C19	H46	1.082005
C20	H47	1.082062
C21	C23	1.389952
C21	C22	1.389416
C22	C24	1.384956
C22	H48	1.082180
C23	H49	1.082153
C23	C25	1.386848
C24	H50	1.082087
C24	C26	1.387497
C25	C26	1.385984
C25	H51	1.082029
C26	H52	1.081472

Total SCF energy

	Value	Units
Total Energy	-1117.84428972	Eh
Nuclear Repulsion	2360.39554276	Eh
Electronic Energy	-3478.23983248	Eh
One Electron Energy	-6209.85014567	Eh
Two Electron Energy	2731.61031320	Eh
Potential Energy	-2230.70467669	Eh
Kinetic Energy	1112.86038697	Eh
Virial Ratio	2.00447846
Dispersion correction	-0.028244310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.89928	18.10321	-0.79607
y	-10.90954	11.13914	0.22960
z	10.17935	-10.05589	0.12347
μ [Debye]			2.12919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84428972	Eh
Final Single Point Energy	-1117.87253403
Nuclear Repulsion	2360.39554276	Eh
Dispersion correction	-0.028244310	Eh

Report data

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