Phenothrin_RR_CONF36_gas

Title:	Phenothrin_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461582
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_CONF36_gas
O	0.733407	-2.655777	-0.217080
O	-0.107131	-1.602132	1.574969
O	3.095295	2.100622	0.263756
C	-2.843637	-2.354225	0.272241
C	-2.503379	-0.927384	-0.039771
C	-1.491445	-2.018138	-0.326992
C	-3.796871	-3.096583	-0.634111
C	-2.971061	-2.765499	1.718856
C	-3.128305	-0.188509	-1.155277
C	-0.244015	-2.053849	0.467169
C	-3.814481	0.953937	-1.063270
C	-4.413174	1.594712	-2.279791
C	-4.073130	1.688394	0.217645
C	2.046047	-2.690619	0.352780
C	2.864216	-1.532670	-0.145017
C	2.623104	-0.254196	0.346146
C	3.832499	-1.718627	-1.124310
C	3.314571	0.829375	-0.175796
C	4.551287	-0.634973	-1.606998
C	4.288592	0.644754	-1.147715
C	1.816160	2.502617	0.528102
C	1.623334	3.334202	1.621145
C	0.743340	2.138875	-0.277724
C	0.349941	3.801939	1.908429
C	-0.526149	2.601248	0.029202
C	-0.730316	3.432486	1.121368
H	-2.252845	-0.334241	0.833577
H	-1.366063	-2.301505	-1.366448
H	-4.830666	-2.868971	-0.368657
H	-3.656285	-4.174103	-0.534005
H	-3.667451	-2.845413	-1.685968
H	-4.003030	-2.624949	2.045833
H	-2.329545	-2.192181	2.382398
H	-2.727905	-3.822365	1.846038
H	-3.025225	-0.630044	-2.142399
H	-4.015188	2.601395	-2.431992
H	-5.495675	1.702445	-2.173898
H	-4.221894	1.019810	-3.184999
H	-3.794904	2.741360	0.124832
H	-3.540895	1.278582	1.072955
H	-5.139946	1.673844	0.455611
H	2.480044	-3.634515	0.023252
H	1.991396	-2.700474	1.441920
H	1.887065	-0.104319	1.125709
H	4.025442	-2.710892	-1.512765
H	5.309456	-0.784213	-2.364231
H	4.827614	1.498966	-1.535659
H	2.468661	3.608578	2.238321
H	0.889751	1.494234	-1.134596
H	0.203245	4.450226	2.762249
H	-1.358303	2.300012	-0.594021
H	-1.724148	3.788931	1.357020

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	1.336364
O1	C14	1.431425
O2	C10	1.204162
O3	C21	1.366625
O3	C18	1.362849
C4	C6	1.516726
C4	C8	1.509330
C4	C5	1.499667
C4	C7	1.510372
C5	H27	1.085045
C5	C6	1.515338
C5	C9	1.476761
C6	H28	1.084660
C6	C10	1.479205
C7	H30	1.091254
C7	H29	1.091332
C7	H31	1.089146
C8	H34	1.091909
C8	H32	1.091617
C8	H33	1.086519
C9	C11	1.335846
C9	H35	1.086273
C11	C12	1.499650
C11	C13	1.499023
C12	H36	1.093146
C12	H37	1.092990
C12	H38	1.089267
C13	H39	1.093051
C13	H41	1.093131
C13	H40	1.087555
C14	H42	1.089900
C14	H43	1.090555
C14	C15	1.502680
C15	C17	1.389664
C15	C16	1.390637
C16	H44	1.082559
C16	C18	1.387327
C17	H45	1.082919
C17	C19	1.387065
C18	C20	1.388319
C19	H46	1.081894
C19	C20	1.384793
C20	H47	1.082000
C21	C22	1.386888
C21	C23	1.390182
C22	H48	1.082019
C22	C24	1.386665
C23	C25	1.385494
C23	H49	1.082233
C24	C26	1.386692
C24	H50	1.082037
C25	C26	1.387612
C25	H51	1.082419
C26	H52	1.081798

Total SCF energy

	Value	Units
Total Energy	-1117.84775404	Eh
Nuclear Repulsion	2321.42948086	Eh
Electronic Energy	-3439.27723490	Eh
One Electron Energy	-6131.58966296	Eh
Two Electron Energy	2692.31242806	Eh
Potential Energy	-2230.69656292	Eh
Kinetic Energy	1112.84880888	Eh
Virial Ratio	2.00449203
Dispersion correction	-0.027111081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.71604	30.16066	-0.55538
y	-3.47658	3.11487	-0.36171
z	-3.49920	2.96047	-0.53873
μ [Debye]			2.17099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84775404	Eh
Final Single Point Energy	-1117.87486512
Nuclear Repulsion	2321.42948086	Eh
Dispersion correction	-0.027111081	Eh

Report data

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