Phenothrin_RS_CONF262_gas

Title:	Phenothrin_RS_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417121
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_CONF262_gas
O	-1.496153	2.424259	0.320968
O	-0.539477	0.487886	0.887610
O	3.515726	0.676071	-1.885633
C	-3.225196	-0.676579	-0.261784
C	-3.419703	-0.626631	1.223565
C	-2.908020	0.604237	0.488395
C	-4.460042	-0.623479	-1.129857
C	-2.125730	-1.526850	-0.847123
C	-2.595555	-1.411413	2.165949
C	-1.526325	1.115860	0.602000
C	-3.059807	-2.310384	3.037789
C	-2.118671	-3.043888	3.946961
C	-4.500817	-2.688958	3.203698
C	-0.211160	3.045397	0.272067
C	0.559353	2.628591	-0.949190
C	1.697646	1.847011	-0.821426
C	0.115819	3.002099	-2.213811
C	2.380875	1.425675	-1.955032
C	0.812149	2.591263	-3.338463
C	1.941153	1.796026	-3.217107
C	3.634807	-0.320569	-0.960268
C	2.567271	-1.123602	-0.576044
C	4.903531	-0.543566	-0.442895
C	2.782825	-2.147876	0.332905
C	5.104894	-1.577773	0.457281
C	4.047019	-2.382744	0.853043
H	-4.453111	-0.503250	1.530476
H	-3.639548	1.393760	0.361417
H	-4.231205	-0.197559	-2.108547
H	-5.249959	-0.018683	-0.682349
H	-4.861668	-1.626055	-1.288936
H	-1.809452	-1.133369	-1.814995
H	-2.499606	-2.539696	-1.006530
H	-1.246963	-1.597749	-0.213078
H	-1.526920	-1.243387	2.141017
H	-2.363217	-2.862503	4.996847
H	-1.083146	-2.745131	3.789412
H	-2.184736	-4.124448	3.795195
H	-4.640398	-3.753430	3.001395
H	-5.176446	-2.144975	2.547884
H	-4.829444	-2.524421	4.232458
H	0.354678	2.836032	1.182053
H	-0.427302	4.113467	0.247476
H	2.031875	1.545644	0.163056
H	-0.773307	3.611222	-2.319354
H	0.470376	2.882519	-4.322836
H	2.483951	1.462020	-4.091472
H	1.573212	-0.951410	-0.967285
H	5.723530	0.091171	-0.752100
H	1.947867	-2.766729	0.633799
H	6.096119	-1.747849	0.856541
H	4.205885	-3.184660	1.561116

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	1.338580
O1	C14	1.428079
O2	C10	1.204074
O3	C18	1.361840
O3	C21	1.365200
C4	C7	1.510369
C4	C6	1.517847
C4	C5	1.498863
C4	C8	1.508114
C5	C9	1.477562
C5	C6	1.522278
C5	H27	1.085057
C6	H28	1.083791
C6	C10	1.477750
C7	H29	1.091608
C7	H30	1.090876
C7	H31	1.091681
C8	H33	1.091353
C8	H34	1.085943
C8	H32	1.091620
C9	H35	1.082051
C9	C11	1.335584
C11	C13	1.499118
C11	C12	1.500120
C12	H38	1.093164
C12	H37	1.089215
C12	H36	1.093144
C13	H41	1.092435
C13	H40	1.087421
C13	H39	1.092479
C14	C15	1.502959
C14	H42	1.091825
C14	H43	1.089998
C15	C16	1.386687
C15	C17	1.391221
C16	H44	1.082468
C16	C18	1.389024
C17	H45	1.082920
C17	C19	1.385101
C18	C20	1.386848
C19	C20	1.386283
C19	H46	1.081956
C20	H47	1.081991
C21	C23	1.388187
C21	C22	1.390008
C22	H48	1.082069
C22	C24	1.386286
C23	C25	1.385802
C23	H49	1.082080
C24	C26	1.387045
C24	H50	1.081976
C25	C26	1.386977
C25	H51	1.082063
C26	H52	1.081515

Total SCF energy

	Value	Units
Total Energy	-1117.84491051	Eh
Nuclear Repulsion	2280.37025955	Eh
Electronic Energy	-3398.21517006	Eh
One Electron Energy	-6049.71640888	Eh
Two Electron Energy	2651.50123881	Eh
Potential Energy	-2230.70234795	Eh
Kinetic Energy	1112.85743744	Eh
Virial Ratio	2.00448168
Dispersion correction	-0.025157282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.62089	23.75022	-0.87067
y	-16.86802	16.93469	0.06667
z	10.81064	-10.78602	0.02462
μ [Debye]			2.22042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84491051	Eh
Final Single Point Energy	-1117.8700678
Nuclear Repulsion	2280.37025955	Eh
Dispersion correction	-0.025157282	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License