Phenothrin_RR_CONF121_water

Title:	Phenothrin_RR_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417266
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_CONF121_water
O	0.519071	-2.105983	-1.522740
O	0.058484	-3.155188	0.397769
O	1.909221	2.046988	1.064262
C	-2.949905	-2.728709	-0.469629
C	-2.518599	-1.629031	0.434657
C	-1.666384	-1.982479	-0.787079
C	-4.076285	-2.486358	-1.445928
C	-2.911113	-4.146168	0.045429
C	-3.166231	-0.301841	0.513973
C	-0.311802	-2.496161	-0.548363
C	-2.683940	0.705707	1.248270
C	-3.387899	2.023549	1.333759
C	-1.422295	0.582668	2.054455
C	1.916317	-2.284726	-1.313413
C	2.461215	-1.327720	-0.286937
C	1.889687	-0.070755	-0.112394
C	3.578087	-1.688559	0.458302
C	2.450428	0.817706	0.796090
C	4.126107	-0.792103	1.363963
C	3.571583	0.466250	1.535456
C	1.299109	2.798339	0.094094
C	1.725176	2.820429	-1.228546
C	0.256658	3.615487	0.512942
C	1.080335	3.652780	-2.133178
C	-0.370273	4.450213	-0.400294
C	0.032672	4.468917	-1.728568
H	-2.074904	-1.973624	1.364231
H	-1.739310	-1.295191	-1.621838
H	-4.023493	-3.201851	-2.268182
H	-4.052643	-1.487314	-1.879882
H	-5.043373	-2.615922	-0.956598
H	-2.164789	-4.299938	0.821145
H	-2.710974	-4.851482	-0.763095
H	-3.882149	-4.403655	0.472030
H	-4.080892	-0.149035	-0.050307
H	-2.755664	2.828247	0.948372
H	-3.612843	2.280268	2.372308
H	-4.323069	2.029693	0.774221
H	-0.680754	-0.063428	1.583228
H	-1.629761	0.168161	3.045102
H	-0.961680	1.557015	2.216550
H	2.368003	-2.087310	-2.285855
H	2.151919	-3.316793	-1.048240
H	1.013031	0.217129	-0.678951
H	4.015747	-2.671358	0.334606
H	4.993751	-1.074757	1.945221
H	3.996504	1.166938	2.242551
H	2.548789	2.202710	-1.562141
H	-0.055430	3.603672	1.549509
H	1.409985	3.663605	-3.163743
H	-1.179966	5.085978	-0.066529
H	-0.461224	5.116640	-2.440335

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	1.424101
O1	C10	1.338656
O2	C10	1.211030
O3	C18	1.369655
O3	C21	1.370398
C4	C5	1.487632
C4	C8	1.508635
C4	C6	1.518242
C4	C7	1.510174
C5	C9	1.478902
C5	H27	1.086148
C5	C6	1.530959
C6	H28	1.083746
C6	C10	1.468246
C7	H29	1.091246
C7	H30	1.089479
C7	H31	1.091554
C8	H33	1.091437
C8	H34	1.091421
C8	H32	1.087373
C9	C11	1.336768
C9	H35	1.085526
C11	C12	1.496521
C11	C13	1.502272
C12	H37	1.093201
C12	H38	1.089800
C12	H36	1.093519
C13	H41	1.089859
C13	H39	1.090586
C13	H40	1.093727
C14	H43	1.091324
C14	C15	1.505466
C14	H42	1.090246
C15	C16	1.391787
C15	C17	1.390320
C16	H44	1.082769
C16	C18	1.388934
C17	H45	1.082932
C17	C19	1.387149
C18	C20	1.388226
C19	H46	1.081924
C19	C20	1.385770
C20	H47	1.082361
C21	C23	1.389197
C21	C22	1.389747
C22	H48	1.082220
C22	C24	1.388160
C23	C25	1.387015
C23	H49	1.082594
C24	H50	1.082058
C24	C26	1.388304
C25	C26	1.388174
C25	H51	1.082219
C26	H52	1.081707

Solvation input


CPCM Dielectric	-0.03066242Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85432148	Eh
Nuclear Repulsion	2340.55476054	Eh
Electronic Energy	-3458.40908202	Eh
One Electron Energy	-6170.92726966	Eh
Two Electron Energy	2712.51818764	Eh
Potential Energy	-2230.65298412	Eh
Kinetic Energy	1112.79866264	Eh
Virial Ratio	2.00454319
Dispersion correction	-0.027887177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74037	21.43749	-0.30287
y	-3.30311	3.92717	0.62406
z	0.88622	-2.01213	-1.12591
μ [Debye]			3.36139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85432148	Eh
Final Single Point Energy	-1117.88220866
CPCM Dielectric	-0.03066242	Eh
Nuclear Repulsion	2340.55476054	Eh
Dispersion correction	-0.027887177	Eh

Report data

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