Allethrin_RR_CONF97_gas

Title:	Allethrin_RR_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453499
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_CONF97_gas
O	-0.006315	0.547892	-0.806394
O	0.459916	2.695527	-1.248408
O	-4.024620	-1.657736	-1.404218
C	3.005191	0.130731	-1.370366
C	2.680016	0.033653	0.091906
C	2.240342	1.249827	-0.686561
C	4.422250	0.459602	-1.774295
C	2.324802	-0.807103	-2.337852
C	3.713823	0.182296	1.143808
C	0.824248	1.589487	-0.951338
C	4.232469	-0.815165	1.861320
C	-1.401208	0.729264	-1.055369
C	5.258727	-0.558263	2.922992
C	3.845722	-2.252041	1.684337
C	-1.969476	-0.458107	-1.812156
C	-2.169655	0.763825	0.240021
C	-3.204865	-0.101314	0.246870
C	-3.206535	-0.858147	-1.028726
C	-1.758208	1.718976	1.300419
C	-4.174528	-0.268261	1.316177
C	-5.199445	-1.124435	1.337419
C	-6.153614	-1.237522	2.476176
H	1.881656	-0.663083	0.324957
H	2.823855	2.150929	-0.529504
H	5.032865	-0.445003	-1.787513
H	4.445780	0.895090	-2.774640
H	4.900847	1.162675	-1.094064
H	2.197759	-0.337575	-3.315320
H	2.943108	-1.695168	-2.480861
H	1.348739	-1.141144	-1.995509
H	4.065500	1.190779	1.342153
H	-1.550446	1.666675	-1.598031
H	6.187979	-1.091690	2.707940
H	5.494033	0.501002	3.018627
H	4.914271	-0.913825	3.897322
H	4.731668	-2.869322	1.517590
H	3.363943	-2.640432	2.585407
H	3.171127	-2.415055	0.846271
H	-1.268507	-1.295801	-1.812756
H	-2.217676	-0.241805	-2.851188
H	-0.798241	1.422486	1.729764
H	-2.476196	1.782197	2.114594
H	-1.619961	2.719134	0.886149
H	-4.037917	0.374927	2.180679
H	-5.371315	-1.780742	0.494597
H	-5.912659	-0.549857	3.286740
H	-7.175579	-1.031752	2.150260
H	-6.158033	-2.251254	2.882543

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	1.340061
O1	C12	1.428500
O2	C10	1.201796
O3	C18	1.203993
C4	C6	1.518209
C4	C7	1.509759
C4	C5	1.501134
C4	C8	1.509467
C5	C6	1.509438
C5	C9	1.482346
C5	H23	1.084957
C6	H24	1.084960
C6	C10	1.480134
C7	H25	1.091483
C7	H27	1.089073
C7	H26	1.091281
C8	H30	1.086960
C8	H29	1.091519
C8	H28	1.091806
C9	H31	1.086304
C9	C11	1.333696
C11	C14	1.498502
C11	C13	1.498783
C12	C16	1.506566
C12	H32	1.093386
C12	C15	1.518389
C13	H35	1.092883
C13	H33	1.092841
C13	H34	1.089292
C14	H37	1.093108
C14	H38	1.088121
C14	H36	1.092584
C15	H40	1.089944
C15	H39	1.092286
C15	C18	1.517929
C16	C17	1.349138
C16	C19	1.485276
C17	C20	1.453112
C17	C18	1.483221
C19	H43	1.091351
C19	H41	1.092602
C19	H42	1.087375
C20	C21	1.335642
C20	H44	1.086148
C21	C22	1.489965
C21	H45	1.081955
C22	H46	1.089934
C22	H47	1.092234
C22	H48	1.092157

Total SCF energy

	Value	Units
Total Energy	-965.41149950	Eh
Nuclear Repulsion	1790.30812946	Eh
Electronic Energy	-2755.71962896	Eh
One Electron Energy	-4866.59153348	Eh
Two Electron Energy	2110.87190452	Eh
Potential Energy	-1926.46074697	Eh
Kinetic Energy	961.04924747	Eh
Virial Ratio	2.00453905
Dispersion correction	-0.022154540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55755	-16.50813	1.04942
y	-6.87500	6.67896	-0.19605
z	10.96818	-10.13808	0.83011
μ [Debye]			3.43735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4114995	Eh
Final Single Point Energy	-965.43365404
Nuclear Repulsion	1790.30812946	Eh
Dispersion correction	-0.022154540	Eh

Report data

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