Phenothrin_RR_CONF285_gas

Title:	Phenothrin_RR_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417610
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_RR_CONF285_gas
O	0.261721	-2.620147	0.568261
O	-0.810748	-0.999438	1.678723
O	1.897818	2.616999	-0.488137
C	-3.421333	-2.365764	0.618015
C	-2.991865	-1.305644	-0.336140
C	-1.993382	-2.364551	0.110412
C	-4.276863	-3.502996	0.109556
C	-3.734389	-1.981312	2.043560
C	-3.430785	-1.249945	-1.752963
C	-0.827449	-1.910929	0.892094
C	-2.677683	-0.811614	-2.763775
C	-3.203541	-0.772917	-4.166830
C	-1.264760	-0.338028	-2.600276
C	1.528277	-2.078833	0.950265
C	1.940836	-1.022901	-0.037020
C	1.767305	0.323946	0.256254
C	2.424820	-1.401693	-1.285164
C	2.086366	1.284879	-0.696949
C	2.730226	-0.437502	-2.231141
C	2.565604	0.907971	-1.943412
C	2.028260	3.131826	0.770938
C	1.010209	3.942132	1.249164
C	3.166304	2.902214	1.533587
C	1.134185	4.528750	2.499610
C	3.274147	3.488077	2.784763
C	2.261576	4.301058	3.273821
H	-2.817039	-0.338856	0.130134
H	-1.765655	-3.126922	-0.625234
H	-5.333838	-3.229765	0.131758
H	-4.152473	-4.385414	0.739327
H	-4.030064	-3.789404	-0.912898
H	-3.145028	-1.137749	2.392230
H	-3.554573	-2.818631	2.720419
H	-4.789279	-1.712314	2.125780
H	-4.447461	-1.568502	-1.965471
H	-2.579750	-1.371991	-4.835248
H	-3.192403	0.245669	-4.562345
H	-4.224005	-1.148233	-4.234276
H	-1.130647	0.642597	-3.062495
H	-0.567023	-1.012858	-3.102885
H	-0.948486	-0.255278	-1.562999
H	2.216064	-2.923758	0.923136
H	1.501605	-1.690808	1.969147
H	1.364513	0.615377	1.217835
H	2.557526	-2.451035	-1.517335
H	3.108934	-0.731312	-3.201235
H	2.805321	1.667441	-2.675903
H	0.131099	4.108448	0.640738
H	3.962525	2.275552	1.152398
H	0.338244	5.160035	2.871842
H	4.160930	3.310956	3.378901
H	2.352625	4.755791	4.250841

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	C14	1.429375
O1	C10	1.339459
O2	C10	1.204110
O3	C18	1.361505
O3	C21	1.366503
C4	C5	1.489533
C4	C8	1.509300
C4	C7	1.511211
C4	C6	1.515489
C5	H27	1.087499
C5	C9	1.484298
C5	C6	1.522387
C6	H28	1.083625
C6	C10	1.475195
C7	H29	1.091945
C7	H31	1.090115
C7	H30	1.091213
C8	H33	1.091593
C8	H34	1.091748
C8	H32	1.086515
C9	C11	1.334555
C9	H35	1.086402
C11	C13	1.499122
C11	C12	1.498862
C12	H37	1.092737
C12	H38	1.089384
C12	H36	1.093063
C13	H41	1.087575
C13	H39	1.092364
C13	H40	1.093091
C14	H43	1.090594
C14	H42	1.089810
C14	C15	1.503306
C15	C16	1.389287
C15	C17	1.391254
C16	C18	1.390607
C16	H44	1.082502
C17	H45	1.082882
C17	C19	1.384850
C18	C20	1.387587
C19	C20	1.385708
C19	H46	1.082047
C20	H47	1.082036
C21	C22	1.386263
C21	C23	1.389064
C22	H48	1.081979
C22	C24	1.386761
C23	H49	1.082579
C23	C25	1.385751
C24	H50	1.081942
C24	C26	1.386455
C25	H51	1.082015
C25	C26	1.387594
C26	H52	1.081499

Total SCF energy

	Value	Units
Total Energy	-1117.84554239	Eh
Nuclear Repulsion	2290.97494136	Eh
Electronic Energy	-3408.82048375	Eh
One Electron Energy	-6070.94941062	Eh
Two Electron Energy	2662.12892687	Eh
Potential Energy	-2230.70351115	Eh
Kinetic Energy	1112.85796876	Eh
Virial Ratio	2.00448177
Dispersion correction	-0.026426217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.81356	20.98740	0.17384
y	-11.10137	10.74004	-0.36133
z	-7.93974	7.62486	-0.31487
μ [Debye]			1.29588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84554239	Eh
Final Single Point Energy	-1117.87196861
Nuclear Repulsion	2290.97494136	Eh
Dispersion correction	-0.026426217	Eh

Report data

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