Phenothrin_RR_CONF455_gas

Title:	Phenothrin_RR_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417566
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_CONF455_gas
O	-0.959788	-0.611005	1.697914
O	-0.892599	-2.589525	0.653999
O	2.551469	2.782706	-0.480653
C	-3.369284	-1.309839	-0.831845
C	-3.797728	-2.386979	0.121182
C	-2.893690	-1.280891	0.609655
C	-4.356645	-0.237275	-1.223499
C	-2.417198	-1.670972	-1.945697
C	-5.176378	-2.493244	0.642268
C	-1.492753	-1.593806	0.965343
C	-5.993496	-3.539470	0.502996
C	-7.370443	-3.528538	1.097292
C	-5.644262	-4.793442	-0.239850
C	0.411387	-0.744149	2.075690
C	1.337307	-0.321138	0.970036
C	1.560374	1.033440	0.744166
C	1.972807	-1.260125	0.167232
C	2.404529	1.441084	-0.275019
C	2.817541	-0.843121	-0.851256
C	3.036161	0.504072	-1.084039
C	3.798868	3.314914	-0.617767
C	3.912181	4.449683	-1.410389
C	4.914339	2.797974	0.031064
C	5.144521	5.066251	-1.553056
C	6.142539	3.421290	-0.129155
C	6.267301	4.553528	-0.919709
H	-3.279080	-3.328772	-0.022830
H	-3.348448	-0.510020	1.222697
H	-4.992163	-0.584423	-2.040121
H	-3.833409	0.657315	-1.565144
H	-5.011621	0.056555	-0.404397
H	-1.738828	-2.477284	-1.678828
H	-1.813465	-0.810059	-2.238358
H	-2.984222	-1.989146	-2.822221
H	-5.549263	-1.636101	1.195791
H	-7.577560	-2.605888	1.637364
H	-7.505489	-4.360288	1.792574
H	-8.133481	-3.643482	0.324011
H	-4.651091	-4.775404	-0.682312
H	-6.358774	-4.968996	-1.047875
H	-5.701943	-5.663771	0.418392
H	0.626407	-1.765170	2.394895
H	0.524136	-0.088650	2.939205
H	1.078600	1.782274	1.361707
H	1.795937	-2.314218	0.329978
H	3.305358	-1.576423	-1.479668
H	3.690701	0.824706	-1.884358
H	3.033880	4.842739	-1.905377
H	4.830793	1.920322	0.658553
H	5.226627	5.950788	-2.170849
H	7.008789	3.015456	0.376672
H	7.229064	5.033442	-1.038097

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	1.336641
O1	C14	1.428483
O2	C10	1.203568
O3	C21	1.363103
O3	C18	1.365220
C4	C8	1.509156
C4	C7	1.509526
C4	C6	1.518206
C4	C5	1.500685
C5	H27	1.084762
C5	C9	1.477667
C5	C6	1.509742
C6	C10	1.478869
C6	H28	1.084835
C7	H31	1.089155
C7	H30	1.091233
C7	H29	1.091451
C8	H34	1.091350
C8	H33	1.091474
C8	H32	1.086988
C9	C11	1.334791
C9	H35	1.086336
C11	C12	1.499763
C11	C13	1.498743
C12	H38	1.092430
C12	H36	1.088971
C12	H37	1.092457
C13	H39	1.087422
C13	H40	1.092818
C13	H41	1.092741
C14	H42	1.091150
C14	H43	1.089977
C14	C15	1.502909
C15	C16	1.391279
C15	C17	1.389263
C16	H44	1.083612
C16	C18	1.384742
C17	H45	1.081148
C17	C19	1.387366
C18	C20	1.389771
C19	C20	1.384526
C19	H46	1.081942
C20	H47	1.082469
C21	C23	1.390138
C21	C22	1.388809
C22	H48	1.082090
C22	C24	1.385342
C23	C25	1.386603
C23	H49	1.082125
C24	H50	1.082042
C24	C26	1.387317
C25	H51	1.082105
C25	C26	1.386544
C26	H52	1.081352

Total SCF energy

	Value	Units
Total Energy	-1117.84823062	Eh
Nuclear Repulsion	2149.77445195	Eh
Electronic Energy	-3267.62268257	Eh
One Electron Energy	-5788.32898427	Eh
Two Electron Energy	2520.70630171	Eh
Potential Energy	-2230.70780206	Eh
Kinetic Energy	1112.85957145	Eh
Virial Ratio	2.00448274
Dispersion correction	-0.022936252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40107	31.32257	-0.07849
y	-16.52768	16.65680	0.12913
z	-4.91060	4.86597	-0.04462
μ [Debye]			0.40049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84823062	Eh
Final Single Point Energy	-1117.87116687
Nuclear Repulsion	2149.77445195	Eh
Dispersion correction	-0.022936252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License