Phenothrin_RS_CONF9_water

Title:	Phenothrin_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445859
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_RS_CONF9_water
O	-1.919856	2.029342	-0.286239
O	-2.191710	0.453321	-1.852659
O	3.032034	0.959351	-0.305392
C	-3.281247	-1.347656	0.449331
C	-1.800013	-1.420744	0.658418
C	-2.482975	-0.064050	0.482116
C	-4.155534	-1.571831	1.659877
C	-3.887227	-1.879554	-0.824515
C	-0.877681	-1.994796	-0.349862
C	-2.204738	0.783213	-0.689341
C	-0.281702	-3.185845	-0.230654
C	0.630890	-3.707023	-1.298287
C	-0.478173	-4.111762	0.930323
C	-1.391280	2.967359	-1.218156
C	0.111385	3.028859	-1.127514
C	0.863174	1.921619	-0.753566
C	0.757197	4.223176	-1.433604
C	2.244156	2.025573	-0.652975
C	2.139252	4.304927	-1.360242
C	2.893001	3.212764	-0.956855
C	2.613372	0.037660	0.621222
C	3.064200	-1.264285	0.445666
C	1.837309	0.373632	1.724922
C	2.739626	-2.232784	1.384187
C	1.502463	-0.611450	2.643258
C	1.950823	-1.915441	2.481675
H	-1.495793	-1.584381	1.687828
H	-2.570181	0.505071	1.399893
H	-5.114113	-1.060588	1.550816
H	-3.684489	-1.206883	2.573409
H	-4.359519	-2.635881	1.793325
H	-4.806107	-1.344449	-1.071248
H	-4.149683	-2.929526	-0.682721
H	-3.225937	-1.826666	-1.684292
H	-0.685277	-1.424735	-1.251780
H	1.630381	-3.898914	-0.899476
H	0.727703	-3.015736	-2.135057
H	0.267556	-4.661586	-1.688403
H	-0.994130	-3.654284	1.772450
H	0.479494	-4.494233	1.289502
H	-1.062444	-4.983768	0.623446
H	-1.818276	3.933095	-0.950257
H	-1.712288	2.740184	-2.236110
H	0.392975	0.974345	-0.525006
H	0.177632	5.092042	-1.720209
H	2.637102	5.235871	-1.597108
H	3.970333	3.279873	-0.876780
H	3.672111	-1.512640	-0.415204
H	1.495242	1.388866	1.878504
H	3.098146	-3.244775	1.247473
H	0.892515	-0.348574	3.497622
H	1.689070	-2.676073	3.204827

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	1.340331
O1	C14	1.423987
O2	C10	1.209259
O3	C18	1.370546
O3	C21	1.372372
C4	C6	1.511938
C4	C8	1.507584
C4	C7	1.509985
C4	C5	1.497703
C5	H27	1.085823
C5	C9	1.482181
C5	C6	1.529097
C6	C10	1.472271
C6	H28	1.083429
C7	H31	1.091614
C7	H29	1.091850
C7	H30	1.090693
C8	H34	1.085964
C8	H33	1.091526
C8	H32	1.091584
C9	H35	1.084179
C9	C11	1.337161
C11	C13	1.497929
C11	C12	1.498096
C12	H36	1.093094
C12	H37	1.089695
C12	H38	1.093340
C13	H41	1.093591
C13	H39	1.088428
C13	H40	1.091980
C14	H43	1.091277
C14	C15	1.506652
C14	H42	1.089377
C15	C17	1.391818
C15	C16	1.389606
C16	C18	1.388537
C16	H44	1.081968
C17	H45	1.083036
C17	C19	1.386413
C18	C20	1.386638
C19	H46	1.081950
C19	C20	1.386967
C20	H47	1.082386
C21	C23	1.390433
C21	C22	1.388930
C22	H48	1.082743
C22	C24	1.387141
C23	H49	1.082265
C23	C25	1.387750
C24	H50	1.082291
C24	C26	1.388307
C25	H51	1.082164
C25	C26	1.388355
C26	H52	1.081677

Solvation input


CPCM Dielectric	-0.03063818Eh
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	-1117.85214880	Eh
Nuclear Repulsion	2384.34531647	Eh
Electronic Energy	-3502.19746527	Eh
One Electron Energy	-6258.73133921	Eh
Two Electron Energy	2756.53387394	Eh
Potential Energy	-2230.63971663	Eh
Kinetic Energy	1112.78756783	Eh
Virial Ratio	2.00455126
Dispersion correction	-0.030350348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53673	13.12319	-0.41354
y	-22.02412	22.00016	-0.02396
z	4.67859	-3.34121	1.33737
μ [Debye]			3.55866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8521488	Eh
Final Single Point Energy	-1117.88249915
CPCM Dielectric	-0.03063818	Eh
Nuclear Repulsion	2384.34531647	Eh
Dispersion correction	-0.030350348	Eh

Report data

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