Phenothrin_RR_CONF73_gas

Title:	Phenothrin_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410705
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_CONF73_gas
O	0.477097	-2.551359	-0.169734
O	-0.240299	-1.302445	-1.889815
O	3.108730	1.528731	1.281596
C	-2.214749	-0.294502	0.369475
C	-2.931118	-1.174738	-0.607575
C	-1.649556	-1.662831	0.012476
C	-2.757682	-0.164521	1.771339
C	-1.551721	0.964084	-0.131635
C	-4.202897	-1.873977	-0.285762
C	-0.429845	-1.794905	-0.810270
C	-5.403750	-1.296571	-0.234734
C	-6.640056	-2.087346	0.069589
C	-5.623479	0.164478	-0.482119
C	1.741799	-2.744308	-0.774293
C	2.771924	-1.746603	-0.311955
C	2.424692	-0.543185	0.281635
C	4.117571	-2.047021	-0.507165
C	3.416797	0.355542	0.655722
C	5.098031	-1.151025	-0.119334
C	4.755451	0.062353	0.458093
C	2.153223	2.349927	0.761808
C	1.928381	2.475319	-0.604147
C	1.429300	3.117623	1.665136
C	0.976391	3.377155	-1.054842
C	0.486992	4.020318	1.198432
C	0.252573	4.153395	-0.162389
H	-2.821144	-0.868114	-1.645273
H	-1.740119	-2.404777	0.799044
H	-1.962301	0.116409	2.463831
H	-3.211093	-1.086677	2.131818
H	-3.523166	0.613097	1.812715
H	-1.191534	0.879838	-1.153807
H	-0.706561	1.248564	0.498770
H	-2.263603	1.791580	-0.098284
H	-4.137540	-2.942997	-0.103380
H	-7.358933	-2.024540	-0.751041
H	-7.146163	-1.698086	0.956636
H	-6.421291	-3.140234	0.242507
H	-6.287380	0.315631	-1.337072
H	-4.699487	0.704738	-0.678682
H	-6.112998	0.633855	0.374976
H	1.659426	-2.711132	-1.863664
H	2.054853	-3.751316	-0.493361
H	1.390106	-0.290236	0.472580
H	4.400255	-2.990909	-0.958093
H	6.141146	-1.395359	-0.270043
H	5.513003	0.771897	0.762533
H	2.486944	1.879010	-1.313686
H	1.617004	3.008139	2.725249
H	0.803159	3.471491	-2.118726
H	-0.071487	4.617975	1.906935
H	-0.486505	4.855130	-0.524146

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	1.414988
O1	C10	1.343523
O2	C10	1.201608
O3	C18	1.364916
O3	C21	1.362915
C4	C7	1.508938
C4	C8	1.508229
C4	C6	1.522897
C4	C5	1.497540
C5	H27	1.087626
C5	C9	1.486580
C5	C6	1.505025
C6	H28	1.085069
C6	C10	1.477176
C7	H29	1.091374
C7	H31	1.091956
C7	H30	1.088990
C8	H34	1.092080
C8	H32	1.087045
C8	H33	1.092078
C9	H35	1.086434
C9	C11	1.333435
C11	C12	1.498796
C11	C13	1.498047
C12	H37	1.092941
C12	H38	1.089189
C12	H36	1.092777
C13	H39	1.092958
C13	H40	1.088246
C13	H41	1.092957
C14	C15	1.506761
C14	H42	1.092985
C14	H43	1.091325
C15	C17	1.392524
C15	C16	1.386050
C16	C18	1.389937
C16	H44	1.082040
C17	H45	1.083592
C17	C19	1.383663
C18	C20	1.384562
C19	H46	1.081897
C19	C20	1.386748
C20	H47	1.081675
C21	C22	1.390004
C21	C23	1.389037
C22	H48	1.082138
C22	C24	1.386621
C23	H49	1.082155
C23	C25	1.385863
C24	H50	1.082016
C24	C26	1.386699
C25	H51	1.082160
C25	C26	1.387262
C26	H52	1.081451

Total SCF energy

	Value	Units
Total Energy	-1117.84671209	Eh
Nuclear Repulsion	2301.06061665	Eh
Electronic Energy	-3418.90732874	Eh
One Electron Energy	-6090.82063245	Eh
Two Electron Energy	2671.91330371	Eh
Potential Energy	-2230.69517077	Eh
Kinetic Energy	1112.84845868	Eh
Virial Ratio	2.00449141
Dispersion correction	-0.027898752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.70562	31.27917	-0.42645
y	0.15571	-0.32247	-0.16676
z	1.48244	-1.23097	0.25146
μ [Debye]			1.32784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84671209	Eh
Final Single Point Energy	-1117.87461084
Nuclear Repulsion	2301.06061665	Eh
Dispersion correction	-0.027898752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License