Phenothrin_RS_CONF174_water

Title:	Phenothrin_RS_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462358
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_RS_CONF174_water
O	-1.925758	1.447150	-1.807537
O	-0.971792	-0.519951	-1.348550
O	3.506730	1.115308	-0.186814
C	-3.732871	-1.321156	-0.163582
C	-3.070451	-0.609585	0.974524
C	-3.115316	0.038637	-0.417079
C	-5.243826	-1.332688	-0.171231
C	-3.143709	-2.585045	-0.739996
C	-1.819302	-1.074728	1.600955
C	-1.898034	0.248158	-1.216603
C	-1.540668	-1.049763	2.910357
C	-0.239283	-1.593151	3.420086
C	-2.442721	-0.520915	3.983552
C	-0.755118	1.871342	-2.524337
C	0.318236	2.297856	-1.564868
C	1.439757	1.504304	-1.366750
C	0.163303	3.470188	-0.829491
C	2.380636	1.865615	-0.411723
C	1.123274	3.835695	0.100440
C	2.231099	3.029802	0.325722
C	3.424025	-0.254968	-0.172817
C	2.326000	-0.934431	0.343309
C	4.524224	-0.950448	-0.655148
C	2.338260	-2.322034	0.359628
C	4.524011	-2.337700	-0.624360
C	3.430309	-3.030330	-0.123769
H	-3.761538	-0.122800	1.652735
H	-3.824455	0.853887	-0.497891
H	-5.628127	-1.441965	-1.187169
H	-5.660643	-0.415955	0.246799
H	-5.622238	-2.169651	0.418703
H	-3.405904	-2.685442	-1.795036
H	-3.567766	-3.444555	-0.216686
H	-2.063445	-2.657893	-0.658233
H	-1.067492	-1.505644	0.950426
H	0.385048	-1.991708	2.621174
H	-0.405483	-2.392974	4.146141
H	0.331658	-0.819771	3.939893
H	-1.919751	0.223401	4.588215
H	-2.729715	-1.322588	4.668336
H	-3.357044	-0.062179	3.614080
H	-1.095079	2.710573	-3.128570
H	-0.407398	1.088243	-3.198835
H	1.568120	0.601683	-1.950869
H	-0.705029	4.097856	-0.987123
H	1.006966	4.749680	0.667599
H	2.973490	3.303382	1.064492
H	1.468621	-0.399462	0.732964
H	5.373204	-0.408356	-1.052131
H	1.479772	-2.851304	0.752603
H	5.385267	-2.876401	-0.996954
H	3.429909	-4.111793	-0.106442

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	1.336994
O1	C14	1.436711
O2	C10	1.210506
O3	C21	1.372841
O3	C18	1.371726
C4	C5	1.496803
C4	C7	1.511018
C4	C8	1.508900
C4	C6	1.514817
C5	C9	1.474499
C5	C6	1.535827
C5	H27	1.083758
C6	H28	1.083532
C6	C10	1.471364
C7	H29	1.091677
C7	H31	1.091661
C7	H30	1.090360
C8	H32	1.091758
C8	H34	1.085800
C8	H33	1.091987
C9	C11	1.338952
C9	H35	1.083557
C11	C13	1.498375
C11	C12	1.499566
C12	H38	1.092836
C12	H37	1.092930
C12	H36	1.089448
C13	H41	1.087628
C13	H39	1.092301
C13	H40	1.092691
C14	H43	1.090459
C14	H42	1.088568
C14	C15	1.501527
C15	C17	1.392532
C15	C16	1.388087
C16	H44	1.082773
C16	C18	1.388480
C17	C19	1.385609
C17	H45	1.082966
C18	C20	1.386188
C19	H46	1.081927
C19	C20	1.388341
C20	H47	1.082484
C21	C22	1.390581
C21	C23	1.388083
C22	C24	1.387753
C22	H48	1.083107
C23	H49	1.082694
C23	C25	1.387594
C24	H50	1.082385
C24	C26	1.388498
C25	H51	1.082029
C25	C26	1.387988
C26	H52	1.081602

Solvation input


CPCM Dielectric	-0.02960221Eh
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	-1117.85315926	Eh
Nuclear Repulsion	2325.84802494	Eh
Electronic Energy	-3443.70118420	Eh
One Electron Energy	-6142.19567809	Eh
Two Electron Energy	2698.49449389	Eh
Potential Energy	-2230.65249971	Eh
Kinetic Energy	1112.79934045	Eh
Virial Ratio	2.00454154
Dispersion correction	-0.026657605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.63042	19.30364	-1.32678
y	-12.97364	13.30739	0.33376
z	13.53710	-13.16573	0.37136
μ [Debye]			3.60330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85315926	Eh
Final Single Point Energy	-1117.87981687
CPCM Dielectric	-0.02960221	Eh
Nuclear Repulsion	2325.84802494	Eh
Dispersion correction	-0.026657605	Eh

Report data

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