Allethrin_RR_CONF44_gas

Title:	Allethrin_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453483
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_RR_CONF44_gas
O	-0.309374	-0.658499	0.076214
O	0.795296	0.130924	-1.710555
O	-4.442064	-2.665181	0.349251
C	2.523274	1.482705	0.545947
C	3.250584	0.318646	-0.055432
C	1.832430	0.134206	0.443395
C	2.873490	1.941781	1.941320
C	2.119031	2.621130	-0.359446
C	4.355252	-0.379455	0.627624
C	0.751113	-0.114728	-0.532994
C	5.514234	-0.764412	0.088080
C	-1.461302	-1.003156	-0.699820
C	6.538849	-1.488862	0.909636
C	5.912613	-0.534593	-1.338254
C	-2.098525	-2.270656	-0.149780
C	-2.522896	0.062168	-0.570094
C	-3.688104	-0.441561	-0.123730
C	-3.553413	-1.902720	0.072724
C	-2.225028	1.459500	-0.976685
C	-4.965446	0.214534	0.112406
C	-5.129515	1.448308	0.590852
C	-6.453301	2.089500	0.833804
H	3.317951	0.360064	-1.136712
H	1.712081	-0.389302	1.385522
H	3.750312	2.591039	1.919573
H	2.048262	2.510254	2.373539
H	3.092023	1.119164	2.620547
H	1.932660	2.306375	-1.383113
H	1.216428	3.112097	0.011493
H	2.912737	3.369942	-0.380679
H	4.195218	-0.611593	1.676433
H	-1.171457	-1.113221	-1.748151
H	6.762062	-2.469654	0.482078
H	7.483233	-0.939444	0.936192
H	6.210933	-1.640200	1.937404
H	5.169986	0.005221	-1.920631
H	6.844777	0.033355	-1.387830
H	6.102790	-1.484946	-1.842911
H	-1.651261	-2.556132	0.804517
H	-2.010133	-3.127782	-0.817572
H	-1.690758	1.994013	-0.186691
H	-3.136998	2.015310	-1.190055
H	-1.583669	1.480272	-1.857659
H	-5.843106	-0.394830	-0.082425
H	-4.256791	2.037029	0.856383
H	-7.277690	1.430431	0.564589
H	-6.569516	2.364909	1.883950
H	-6.556069	3.010938	0.256613

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	1.431068
O1	C10	1.338452
O2	C10	1.203722
O3	C18	1.203127
C4	C6	1.518628
C4	C7	1.510122
C4	C8	1.509689
C4	C5	1.498556
C5	C6	1.514598
C5	H23	1.084168
C5	C9	1.474518
C6	H24	1.084503
C6	C10	1.478022
C7	H25	1.091250
C7	H27	1.088947
C7	H26	1.091318
C8	H29	1.092399
C8	H30	1.091393
C8	H28	1.087060
C9	H31	1.086048
C9	C11	1.335118
C11	C14	1.498650
C11	C13	1.499873
C12	H32	1.093216
C12	C15	1.521563
C12	C16	1.509545
C13	H35	1.089376
C13	H34	1.092898
C13	H33	1.092970
C14	H37	1.092681
C14	H38	1.092711
C14	H36	1.087224
C15	H40	1.090149
C15	C18	1.517097
C15	H39	1.091890
C16	C17	1.345620
C16	C19	1.485456
C17	C18	1.480446
C17	C20	1.455274
C19	H41	1.093270
C19	H43	1.089903
C19	H42	1.089101
C20	C21	1.333427
C20	H44	1.086080
C21	C22	1.490826
C21	H45	1.085701
C22	H48	1.092135
C22	H47	1.091862
C22	H46	1.089250

Total SCF energy

	Value	Units
Total Energy	-965.41349375	Eh
Nuclear Repulsion	1764.24613428	Eh
Electronic Energy	-2729.65962802	Eh
One Electron Energy	-4814.54120463	Eh
Two Electron Energy	2084.88157661	Eh
Potential Energy	-1926.45917536	Eh
Kinetic Energy	961.04568161	Eh
Virial Ratio	2.00454485
Dispersion correction	-0.021398741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.58254	-18.55773	1.02482
y	14.15491	-13.01656	1.13836
z	3.55647	-3.28727	0.26919
μ [Debye]			3.95294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41349375	Eh
Final Single Point Energy	-965.43489249
Nuclear Repulsion	1764.24613428	Eh
Dispersion correction	-0.021398741	Eh

Report data

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