Phenothrin_RR_CONF294_gas

Title:	Phenothrin_RR_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461574
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF294_gas
O	0.026899	-2.351824	0.171391
O	-1.142824	-0.883329	1.387143
O	2.208002	3.180836	-0.042321
C	-3.460917	-2.973455	1.070597
C	-3.611281	-1.909063	0.039921
C	-2.275125	-2.620443	0.190350
C	-4.063958	-4.334523	0.812819
C	-3.483403	-2.582413	2.528105
C	-4.416054	-2.088929	-1.193929
C	-1.113238	-1.847530	0.669990
C	-4.230321	-1.416143	-2.330767
C	-5.109572	-1.643159	-3.522879
C	-3.149343	-0.395009	-2.517306
C	1.209380	-1.601835	0.413832
C	1.256946	-0.337932	-0.402082
C	1.715144	0.836521	0.174342
C	0.865782	-0.341104	-1.737970
C	1.801596	1.997391	-0.584620
C	0.930832	0.827484	-2.478544
C	1.407142	2.000365	-1.912754
C	3.310064	3.216541	0.759630
C	3.284318	4.094888	1.833742
C	4.445339	2.457609	0.499471
C	4.400810	4.216920	2.645827
C	5.551400	2.584187	1.325412
C	5.537349	3.460958	2.400193
H	-3.598164	-0.899170	0.441910
H	-2.041307	-3.350547	-0.575720
H	-3.549474	-5.095746	1.401344
H	-4.001070	-4.631088	-0.234060
H	-5.116941	-4.351259	1.101417
H	-2.913132	-3.291215	3.131491
H	-4.512500	-2.594174	2.892129
H	-3.078214	-1.589839	2.705055
H	-5.230325	-2.806255	-1.149475
H	-5.619591	-0.722328	-3.816615
H	-5.869394	-2.400683	-3.334419
H	-4.522809	-1.962596	-4.387901
H	-3.576524	0.576132	-2.779270
H	-2.493113	-0.675079	-3.345657
H	-2.526913	-0.256540	-1.635754
H	2.022954	-2.269583	0.125929
H	1.321895	-1.376546	1.476651
H	1.988287	0.853009	1.222730
H	0.500924	-1.250025	-2.198762
H	0.618223	0.826362	-3.514527
H	1.466990	2.914703	-2.487874
H	2.393146	4.678851	2.022481
H	4.471431	1.778423	-0.342921
H	4.376094	4.904093	3.481300
H	6.434714	1.994252	1.118807
H	6.404877	3.555371	3.038972

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	1.421099
O1	C10	1.342693
O2	C10	1.202026
O3	C18	1.363743
O3	C21	1.363430
C4	C7	1.510832
C4	C8	1.509221
C4	C6	1.518405
C4	C5	1.489239
C5	H27	1.087038
C5	C6	1.521185
C5	C9	1.484048
C6	H28	1.083783
C6	C10	1.475612
C7	H31	1.091944
C7	H29	1.091108
C7	H30	1.089891
C8	H32	1.091643
C8	H33	1.091647
C8	H34	1.086597
C9	H35	1.086080
C9	C11	1.333993
C11	C12	1.498583
C11	C13	1.498674
C12	H38	1.092975
C12	H36	1.092854
C12	H37	1.089353
C13	H41	1.087992
C13	H39	1.092805
C13	H40	1.093271
C14	H42	1.091182
C14	H43	1.092245
C14	C15	1.505134
C15	C17	1.391983
C15	C16	1.386200
C16	C18	1.389646
C16	H44	1.083511
C17	C19	1.385020
C17	H45	1.082399
C18	C20	1.385476
C19	H46	1.082121
C19	C20	1.386593
C20	H47	1.081831
C21	C22	1.387758
C21	C23	1.390147
C22	C24	1.385976
C22	H48	1.082046
C23	C25	1.386208
C23	H49	1.082404
C24	C26	1.386916
C24	H50	1.082050
C25	C26	1.387112
C25	H51	1.082106
C26	H52	1.081461

Total SCF energy

	Value	Units
Total Energy	-1117.84627305	Eh
Nuclear Repulsion	2215.38503887	Eh
Electronic Energy	-3333.23131192	Eh
One Electron Energy	-5919.57768036	Eh
Two Electron Energy	2586.34636844	Eh
Potential Energy	-2230.70195540	Eh
Kinetic Energy	1112.85568235	Eh
Virial Ratio	2.00448449
Dispersion correction	-0.024731761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.00380	25.13097	0.12717
y	-16.41862	15.78180	-0.63682
z	-5.46364	5.04206	-0.42158
μ [Debye]			1.96794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84627305	Eh
Final Single Point Energy	-1117.87100481
Nuclear Repulsion	2215.38503887	Eh
Dispersion correction	-0.024731761	Eh

Report data

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