Phenothrin_RR_CONF235_gas

Title:	Phenothrin_RR_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461554
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_CONF235_gas
O	0.410473	-2.622338	0.311901
O	-0.305946	-0.594075	0.925736
O	3.781452	2.097616	-0.113127
C	-3.134756	-1.895345	0.687053
C	-2.835923	-1.173434	-0.589420
C	-1.831647	-2.162147	-0.048565
C	-4.134338	-3.025691	0.659845
C	-3.153422	-1.117827	1.980489
C	-3.535119	-1.473472	-1.866560
C	-0.527637	-1.677542	0.451730
C	-4.762891	-1.058653	-2.180058
C	-5.387841	-1.389114	-3.501339
C	-5.610869	-0.233819	-1.261332
C	1.734498	-2.285679	0.721829
C	2.377317	-1.284934	-0.196407
C	2.782376	-0.055250	0.297630
C	2.554727	-1.580111	-1.544296
C	3.344259	0.885818	-0.554785
C	3.127417	-0.640883	-2.385753
C	3.517529	0.597809	-1.900010
C	3.053837	2.826711	0.781047
C	1.668818	2.758648	0.877584
C	3.771386	3.704758	1.583232
C	1.013730	3.574078	1.788326
C	3.100422	4.520661	2.479029
C	1.719017	4.457968	2.590478
H	-2.536497	-0.136541	-0.455360
H	-1.785830	-3.120277	-0.555161
H	-4.089313	-3.601720	-0.263211
H	-5.151396	-2.638915	0.751723
H	-3.961449	-3.708807	1.493306
H	-2.484748	-0.261428	1.971364
H	-2.874414	-1.752491	2.823685
H	-4.165230	-0.752558	2.169650
H	-2.985610	-2.058595	-2.598527
H	-6.316285	-1.949597	-3.365843
H	-4.726390	-1.982744	-4.131083
H	-5.649845	-0.481757	-4.051018
H	-5.136429	-0.047516	-0.299737
H	-6.570680	-0.722069	-1.075345
H	-5.840180	0.734147	-1.714329
H	2.273183	-3.233382	0.699701
H	1.736647	-1.920763	1.751349
H	2.631099	0.177453	1.344135
H	2.240930	-2.539182	-1.936997
H	3.265410	-0.867866	-3.434582
H	3.954387	1.340694	-2.554138
H	1.097324	2.072936	0.266172
H	4.848993	3.745970	1.493378
H	-0.063795	3.512393	1.863802
H	3.665102	5.204912	3.098629
H	1.198050	5.091551	3.295370

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	1.426332
O1	C10	1.338746
O2	C10	1.203216
O3	C18	1.361857
O3	C21	1.364020
C4	C6	1.520003
C4	C7	1.509167
C4	C8	1.509258
C4	C5	1.496609
C5	H27	1.087555
C5	C6	1.509519
C5	C9	1.486602
C6	C10	1.478370
C6	H28	1.084782
C7	H30	1.091991
C7	H31	1.091419
C7	H29	1.088976
C8	H32	1.086567
C8	H34	1.092227
C8	H33	1.091615
C9	H35	1.086326
C9	C11	1.333334
C11	C12	1.498516
C11	C13	1.497824
C12	H38	1.092744
C12	H37	1.089262
C12	H36	1.092936
C13	H41	1.093045
C13	H40	1.092802
C13	H39	1.088332
C14	H43	1.092282
C14	H42	1.090327
C14	C15	1.502619
C15	C16	1.385737
C15	C17	1.391190
C16	C18	1.388500
C16	H44	1.082686
C17	C19	1.384981
C17	H45	1.082820
C18	C20	1.386579
C19	C20	1.386539
C19	H46	1.081945
C20	H47	1.081946
C21	C23	1.389008
C21	C22	1.390047
C22	H48	1.081957
C22	C24	1.386909
C23	C25	1.385042
C23	H49	1.082132
C24	H50	1.081925
C24	C26	1.386412
C25	C26	1.387311
C25	H51	1.082112
C26	H52	1.081530

Total SCF energy

	Value	Units
Total Energy	-1117.84673978	Eh
Nuclear Repulsion	2232.12301620	Eh
Electronic Energy	-3349.96975598	Eh
One Electron Energy	-5953.20552526	Eh
Two Electron Energy	2603.23576928	Eh
Potential Energy	-2230.71034253	Eh
Kinetic Energy	1112.86360276	Eh
Virial Ratio	2.00447776
Dispersion correction	-0.024633873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.79778	35.03386	-0.76392
y	-9.26048	8.60633	-0.65416
z	-3.25343	3.08189	-0.17153
μ [Debye]			2.59329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84673978	Eh
Final Single Point Energy	-1117.87137365
Nuclear Repulsion	2232.1230162	Eh
Dispersion correction	-0.024633873	Eh

Report data

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