Phenothrin_RR_CONF8_water

Title:	Phenothrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410366
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_CONF8_water
O	0.761760	-2.642748	-1.014727
O	0.255092	-2.232215	1.123389
O	2.616501	2.018602	-0.514256
C	-2.700846	-2.051731	0.097183
C	-2.102605	-0.683681	0.038474
C	-1.368168	-1.844937	-0.601796
C	-3.860398	-2.368979	-0.815057
C	-2.783899	-2.759966	1.426255
C	-2.630714	0.397224	-0.832975
C	-0.072970	-2.258454	-0.040880
C	-3.606600	1.237401	-0.480921
C	-4.052363	2.340989	-1.388924
C	-4.308787	1.169858	0.839049
C	2.118953	-2.891198	-0.672743
C	2.896871	-1.631066	-0.396677
C	2.361075	-0.366897	-0.596457
C	4.211879	-1.752507	0.049008
C	3.126418	0.758094	-0.312999
C	4.973858	-0.622652	0.293090
C	4.433190	0.646414	0.127067
C	1.391210	2.334483	0.019817
C	0.970648	1.850836	1.253068
C	0.596412	3.213375	-0.703946
C	-0.253416	2.265363	1.761029
C	-0.620948	3.623684	-0.179721
C	-1.052949	3.151994	1.052736
H	-1.667133	-0.349373	0.977702
H	-1.415084	-1.882210	-1.684513
H	-4.796089	-2.021408	-0.371447
H	-3.946478	-3.446313	-0.967740
H	-3.764672	-1.900165	-1.794126
H	-2.644191	-3.836437	1.310839
H	-3.776379	-2.605306	1.854215
H	-2.059650	-2.399924	2.152887
H	-2.169353	0.516443	-1.809104
H	-5.115829	2.251041	-1.624783
H	-3.496853	2.352580	-2.326315
H	-3.925427	3.315224	-0.908626
H	-3.983910	0.334056	1.457020
H	-5.388982	1.082256	0.698085
H	-4.147608	2.090280	1.407337
H	2.537281	-3.406033	-1.537908
H	2.191476	-3.575297	0.175628
H	1.356229	-0.230034	-0.976839
H	4.639846	-2.735796	0.202249
H	5.995910	-0.725912	0.632529
H	5.019002	1.531836	0.336706
H	1.587489	1.168757	1.824284
H	0.932446	3.578655	-1.666061
H	-0.578263	1.891355	2.723181
H	-1.238622	4.308771	-0.745799
H	-2.005571	3.469146	1.456101

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	1.338968
O1	C14	1.421497
O2	C10	1.209891
O3	C21	1.373446
O3	C18	1.374555
C4	C5	1.494289
C4	C8	1.508286
C4	C6	1.519002
C4	C7	1.509102
C5	H27	1.087909
C5	C6	1.515869
C5	C9	1.485489
C6	H28	1.084374
C6	C10	1.470769
C7	H31	1.089737
C7	H29	1.092297
C7	H30	1.091499
C8	H32	1.091618
C8	H33	1.091827
C8	H34	1.087272
C9	H35	1.086230
C9	C11	1.334988
C11	C13	1.496646
C11	C12	1.497024
C12	H37	1.089692
C12	H38	1.093587
C12	H36	1.093014
C13	H39	1.089035
C13	H41	1.093667
C13	H40	1.092871
C14	C15	1.506420
C14	H42	1.090213
C14	H43	1.092238
C15	C17	1.393782
C15	C16	1.387484
C16	H44	1.083115
C16	C18	1.389857
C17	H45	1.083280
C17	C19	1.384471
C18	C20	1.383396
C19	H46	1.081883
C19	C20	1.389393
C20	H47	1.082172
C21	C23	1.388520
C21	C22	1.389854
C22	H48	1.082595
C22	C24	1.388593
C23	H49	1.082596
C23	C25	1.387491
C24	C26	1.388181
C24	H50	1.082194
C25	C26	1.388548
C25	H51	1.082271
C26	H52	1.082025

Solvation input


CPCM Dielectric	-0.03122546Eh
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	-1117.85527000	Eh
Nuclear Repulsion	2371.12944409	Eh
Electronic Energy	-3488.98471409	Eh
One Electron Energy	-6232.47655123	Eh
Two Electron Energy	2743.49183714	Eh
Potential Energy	-2230.65229133	Eh
Kinetic Energy	1112.79702134	Eh
Virial Ratio	2.00454553
Dispersion correction	-0.030162854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.69605	28.82449	-0.87157
y	-1.06492	0.73967	-0.32525
z	1.19243	-1.74010	-0.54767
μ [Debye]			2.74391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85527	Eh
Final Single Point Energy	-1117.88543285
CPCM Dielectric	-0.03122546	Eh
Nuclear Repulsion	2371.12944409	Eh
Dispersion correction	-0.030162854	Eh

Report data

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