Phenothrin_RS_CONF267_gas

Title:	Phenothrin_RS_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462063
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_RS_CONF267_gas
O	-1.478147	2.409227	0.347987
O	-0.576306	0.428251	0.843555
O	3.569326	0.679531	-1.907506
C	-3.340727	-0.609745	-0.257269
C	-3.486096	-0.591703	1.234216
C	-2.950873	0.638354	0.513877
C	-4.602465	-0.491793	-1.079148
C	-2.293145	-1.482450	-0.902366
C	-2.666636	-1.429441	2.132647
C	-1.547976	1.095619	0.600036
C	-3.140809	-2.283195	3.043829
C	-2.201926	-3.078791	3.901736
C	-4.592138	-2.547567	3.310992
C	-0.174011	2.985343	0.287152
C	0.571551	2.554369	-0.944829
C	1.736608	1.812344	-0.827785
C	0.084914	2.881964	-2.206490
C	2.407224	1.387704	-1.967699
C	0.766438	2.465364	-3.337997
C	1.924707	1.711530	-3.226706
C	3.736739	-0.301520	-0.973132
C	5.024309	-0.485608	-0.487746
C	2.700467	-1.125053	-0.548895
C	5.275975	-1.500854	0.421067
C	2.966706	-2.130220	0.368203
C	4.249905	-2.326194	0.856766
H	-4.504277	-0.436450	1.574900
H	-3.654761	1.458417	0.432152
H	-4.392267	-0.058885	-2.058933
H	-5.350442	0.136461	-0.593470
H	-5.049915	-1.474714	-1.238774
H	-2.702409	-2.481508	-1.061241
H	-1.389509	-1.587739	-0.309787
H	-2.007372	-1.081429	-1.876481
H	-1.592111	-1.342658	2.039439
H	-1.158748	-2.861339	3.676522
H	-2.359141	-4.152386	3.768855
H	-2.365989	-2.869968	4.962195
H	-5.268170	-1.981118	2.674411
H	-4.843031	-2.319516	4.350147
H	-4.820240	-3.606418	3.164047
H	0.395546	2.750008	1.188639
H	-0.353683	4.060530	0.273647
H	2.103993	1.544374	0.154736
H	-0.825909	3.459400	-2.304361
H	0.390517	2.720055	-4.320098
H	2.456778	1.373836	-4.106227
H	5.819300	0.164702	-0.828312
H	1.691802	-0.982816	-0.914281
H	6.281569	-1.640186	0.795563
H	2.156247	-2.765324	0.700546
H	4.447817	-3.113488	1.571357

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	1.339392
O1	C14	1.427018
O2	C10	1.203671
O3	C18	1.362209
O3	C21	1.365116
C4	C7	1.510424
C4	C6	1.518026
C4	C5	1.498661
C4	C8	1.508374
C5	C9	1.476651
C5	C6	1.522627
C5	H27	1.084833
C6	H28	1.083808
C6	C10	1.478051
C7	H29	1.091591
C7	H30	1.090897
C7	H31	1.091708
C8	H32	1.091263
C8	H33	1.085723
C8	H34	1.091505
C9	H35	1.082046
C9	C11	1.335660
C11	C13	1.499208
C11	C12	1.500160
C12	H37	1.093151
C12	H36	1.089141
C12	H38	1.093205
C13	H41	1.093064
C13	H40	1.093068
C13	H39	1.087713
C14	C15	1.503123
C14	H42	1.091997
C14	H43	1.090180
C15	C16	1.386239
C15	C17	1.391374
C16	H44	1.082648
C16	C18	1.389046
C17	H45	1.082871
C17	C19	1.385041
C18	C20	1.386645
C19	C20	1.386448
C19	H46	1.081992
C20	H47	1.081986
C21	C22	1.388281
C21	C23	1.389980
C22	C24	1.385641
C22	H48	1.082081
C23	H49	1.082194
C23	C25	1.386475
C24	C26	1.387025
C24	H50	1.082072
C25	C26	1.386975
C25	H51	1.081967
C26	H52	1.081500

Total SCF energy

	Value	Units
Total Energy	-1117.84498345	Eh
Nuclear Repulsion	2270.60541906	Eh
Electronic Energy	-3388.45040251	Eh
One Electron Energy	-6030.18272869	Eh
Two Electron Energy	2641.73232617	Eh
Potential Energy	-2230.69882484	Eh
Kinetic Energy	1112.85384139	Eh
Virial Ratio	2.00448499
Dispersion correction	-0.024776310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.38478	24.51359	-0.87119
y	-16.31397	16.40814	0.09418
z	11.03062	-10.97396	0.05666
μ [Debye]			2.23195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84498345	Eh
Final Single Point Energy	-1117.86975976
Nuclear Repulsion	2270.60541906	Eh
Dispersion correction	-0.024776310	Eh

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