Allethrin_CONF270_gas

Title:	Allethrin_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453272
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF270_gas
O	0.129080	0.875724	0.579876
O	-0.627926	2.923773	1.048880
O	4.234095	1.557880	-1.278301
C	-2.400437	0.817229	-1.229433
C	-2.509607	-0.110934	-0.052471
C	-2.150583	1.338204	0.174247
C	-1.259278	0.627572	-2.200150
C	-3.663924	1.298916	-1.900758
C	-3.814773	-0.617217	0.428449
C	-0.828908	1.809243	0.646645
C	-4.232086	-1.883945	0.385807
C	1.448396	1.271585	0.955299
C	-5.582259	-2.271042	0.909917
C	-3.429801	-3.016733	-0.178628
C	2.168020	2.090473	-0.112407
C	2.257653	0.008611	1.097147
C	3.349450	0.019908	0.322363
C	3.385176	1.260153	-0.477686
C	1.811815	-1.060776	2.025913
C	4.391760	-1.043616	0.177978
C	3.931287	-2.120879	-0.758920
C	3.765566	-3.393436	-0.424956
H	-1.679144	-0.801831	0.042453
H	-2.942745	1.973066	0.557848
H	-0.386518	0.158326	-1.751360
H	-1.583969	-0.010186	-3.024266
H	-0.948073	1.582350	-2.631067
H	-3.478849	2.225711	-2.446384
H	-4.021722	0.555018	-2.614707
H	-4.471823	1.486593	-1.195003
H	-4.490359	0.121646	0.849753
H	1.403296	1.805609	1.909754
H	-6.188458	-2.734486	0.127680
H	-5.496725	-3.006487	1.713797
H	-6.133252	-1.415422	1.297675
H	-2.454475	-2.714007	-0.553060
H	-3.275311	-3.796698	0.571021
H	-3.965114	-3.487231	-1.007244
H	2.468588	3.076158	0.243251
H	1.550022	2.251748	-0.997354
H	0.892164	-1.523128	1.663106
H	1.589241	-0.651595	3.013436
H	2.555640	-1.846716	2.136808
H	5.304064	-0.585274	-0.213071
H	4.640619	-1.475147	1.150193
H	3.716290	-1.801495	-1.773899
H	3.424069	-4.127969	-1.141457
H	3.971970	-3.753616	0.576136

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	C12	1.427671
O1	C10	1.339275
O2	C10	1.201817
O3	C18	1.204280
C4	C6	1.517946
C4	C7	1.510134
C4	C8	1.509669
C4	C5	1.502879
C5	H23	1.084444
C5	C9	1.480225
C5	C6	1.510066
C6	H24	1.085228
C6	C10	1.480494
C7	H26	1.091479
C7	H27	1.092767
C7	H25	1.087803
C8	H28	1.091288
C8	H29	1.091388
C8	H30	1.089043
C9	C11	1.334379
C9	H31	1.086201
C11	C13	1.499167
C11	C14	1.498485
C12	C16	1.506692
C12	H32	1.094623
C12	C15	1.525920
C13	H34	1.092895
C13	H35	1.089052
C13	H33	1.092773
C14	H38	1.092947
C14	H36	1.087705
C14	H37	1.092788
C15	H39	1.090142
C15	C18	1.518002
C15	H40	1.091358
C16	C17	1.338820
C16	C19	1.484913
C17	C18	1.476334
C17	C20	1.496108
C19	H43	1.087784
C19	H42	1.091865
C19	H41	1.091401
C20	H44	1.093296
C20	C21	1.500103
C20	H45	1.092406
C21	C22	1.326046
C21	H46	1.085547
C22	H48	1.083752
C22	H47	1.081449

Total SCF energy

	Value	Units
Total Energy	-965.40384088	Eh
Nuclear Repulsion	1820.27790222	Eh
Electronic Energy	-2785.68174311	Eh
One Electron Energy	-4926.31100710	Eh
Two Electron Energy	2140.62926399	Eh
Potential Energy	-1926.44313254	Eh
Kinetic Energy	961.03929166	Eh
Virial Ratio	2.00454149
Dispersion correction	-0.023437545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64517	17.57892	-1.06625
y	-17.86186	16.44660	-1.41526
z	-3.23755	3.72896	0.49141
μ [Debye]			4.67396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40384088	Eh
Final Single Point Energy	-965.42727843
Nuclear Repulsion	1820.27790222	Eh
Dispersion correction	-0.023437545	Eh

Report data

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