Phenothrin_RR_CONF199_gas

Title:	Phenothrin_RR_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF199_gas
O	-0.040187	-1.298817	1.616773
O	-0.305696	-2.489770	-0.257769
O	3.680332	1.905234	0.013285
C	-2.294064	-0.153904	-0.938184
C	-3.061169	-1.361282	-0.518875
C	-1.938279	-0.854130	0.363411
C	-2.919573	1.211786	-0.780021
C	-1.378995	-0.254417	-2.134417
C	-4.470525	-1.287543	-0.055055
C	-0.698624	-1.643269	0.500594
C	-5.032267	-2.119370	0.823323
C	-6.474195	-1.991887	1.211467
C	-4.290287	-3.239849	1.484609
C	1.220202	-1.921535	1.832505
C	2.294845	-1.349937	0.950212
C	2.458333	0.027355	0.867435
C	3.149875	-2.184977	0.243393
C	3.472043	0.556681	0.082704
C	4.174478	-1.647268	-0.519779
C	4.337863	-0.274391	-0.611817
C	2.646310	2.724993	-0.327020
C	1.644269	2.339314	-1.209420
C	2.652830	4.005396	0.210569
C	0.650000	3.245319	-1.546324
C	1.655146	4.900864	-0.139517
C	0.646431	4.526332	-1.015313
H	-2.800812	-2.264551	-1.065557
H	-2.236384	-0.325112	1.261199
H	-2.144693	1.975781	-0.693744
H	-3.550963	1.283700	0.105490
H	-3.535334	1.458118	-1.647906
H	-1.924373	0.025744	-3.037631
H	-0.982119	-1.255291	-2.282836
H	-0.533231	0.428320	-2.033382
H	-5.089364	-0.510540	-0.494639
H	-6.579610	-1.853795	2.290423
H	-7.030500	-2.897967	0.958915
H	-6.960122	-1.152083	0.716179
H	-3.253934	-3.315056	1.162575
H	-4.774275	-4.197296	1.276576
H	-4.296901	-3.120091	2.571010
H	1.150814	-3.003253	1.699731
H	1.447945	-1.725642	2.881315
H	1.797023	0.691271	1.411748
H	3.009525	-3.257356	0.284460
H	4.840364	-2.301512	-1.066593
H	5.126838	0.155763	-1.214382
H	1.641602	1.345208	-1.638057
H	3.440490	4.291331	0.895234
H	-0.124655	2.944011	-2.240019
H	1.665166	5.897213	0.282519
H	-0.131742	5.227179	-1.285112

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	1.422286
O1	C10	1.340911
O2	C10	1.202527
O3	C18	1.366308
O3	C21	1.362723
C4	C7	1.510426
C4	C8	1.509446
C4	C6	1.520213
C4	C5	1.490648
C5	H27	1.087447
C5	C9	1.485547
C5	C6	1.515425
C6	H28	1.083859
C6	C10	1.475908
C7	H29	1.091591
C7	H31	1.092275
C7	H30	1.089933
C8	H33	1.086871
C8	H32	1.091661
C8	H34	1.091629
C9	C11	1.333806
C9	H35	1.086246
C11	C12	1.498687
C11	C13	1.497767
C12	H37	1.092812
C12	H36	1.092853
C12	H38	1.089360
C13	H41	1.093002
C13	H39	1.087837
C13	H40	1.092807
C14	C15	1.503337
C14	H43	1.090983
C14	H42	1.092043
C15	C16	1.389429
C15	C17	1.388510
C16	C18	1.386938
C16	H44	1.083694
C17	C19	1.386136
C17	H45	1.082304
C18	C20	1.386609
C19	C20	1.385625
C19	H46	1.081871
C20	H47	1.081942
C21	C22	1.389771
C21	C23	1.388696
C22	H48	1.082582
C22	C24	1.386694
C23	C25	1.385567
C23	H49	1.082097
C24	C26	1.386715
C24	H50	1.082631
C25	H51	1.082093
C25	C26	1.387371
C26	H52	1.081449

Total SCF energy

	Value	Units
Total Energy	-1117.84666609	Eh
Nuclear Repulsion	2287.59347363	Eh
Electronic Energy	-3405.44013972	Eh
One Electron Energy	-6063.84139608	Eh
Two Electron Energy	2658.40125637	Eh
Potential Energy	-2230.70913396	Eh
Kinetic Energy	1112.86246787	Eh
Virial Ratio	2.00447872
Dispersion correction	-0.026476270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99222	29.45967	-0.53254
y	-5.38743	5.53475	0.14732
z	-1.26749	1.63278	0.36530
μ [Debye]			1.68364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84666609	Eh
Final Single Point Energy	-1117.87314236
Nuclear Repulsion	2287.59347363	Eh
Dispersion correction	-0.026476270	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License