Phenothrin_RS_CONF219_water

Title:	Phenothrin_RS_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409988
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_CONF219_water
O	-1.313646	1.157885	-1.317696
O	-1.306846	1.290109	0.908967
O	3.793770	0.756335	-1.300546
C	-1.548030	-1.815881	0.830383
C	-2.974533	-1.372716	0.746203
C	-1.927463	-0.759980	-0.191151
C	-1.215152	-3.163924	0.234704
C	-0.699172	-1.486856	2.034396
C	-3.650715	-0.595133	1.800058
C	-1.493625	0.641837	-0.095532
C	-4.931641	-0.721983	2.168106
C	-5.492792	0.131389	3.266548
C	-5.920935	-1.673036	1.565439
C	-0.811913	2.490399	-1.401931
C	0.633219	2.593415	-0.999180
C	1.528901	1.577230	-1.313037
C	1.089345	3.741337	-0.360408
C	2.868225	1.715805	-0.975151
C	2.434824	3.875970	-0.050350
C	3.332781	2.862127	-0.347140
C	3.469479	-0.568858	-1.130179
C	2.905605	-1.031597	0.052682
C	3.778522	-1.443975	-2.160611
C	2.654889	-2.388559	0.195974
C	3.526325	-2.800085	-2.001148
C	2.961449	-3.277343	-0.826836
H	-3.619019	-2.058630	0.208813
H	-1.987832	-1.117563	-1.212116
H	-1.361704	-3.955074	0.972350
H	-0.172705	-3.199581	-0.088666
H	-1.840008	-3.393557	-0.629096
H	-1.012851	-0.602017	2.579654
H	0.344027	-1.347469	1.746355
H	-0.734138	-2.325355	2.732134
H	-3.058710	0.139625	2.332136
H	-6.357618	0.700789	2.915896
H	-4.760339	0.837361	3.657347
H	-5.847270	-0.483387	4.098049
H	-6.708630	-1.123686	1.042625
H	-6.418489	-2.250485	2.348415
H	-5.487966	-2.380059	0.860727
H	-1.426705	3.177695	-0.817421
H	-0.928949	2.759837	-2.451863
H	1.189314	0.683600	-1.823337
H	0.392807	4.530551	-0.106540
H	2.787188	4.770612	0.445792
H	4.380983	2.956707	-0.094352
H	2.670898	-0.347345	0.858760
H	4.214554	-1.067894	-3.077301
H	2.221035	-2.751806	1.118554
H	3.767041	-3.482957	-2.805194
H	2.764764	-4.334210	-0.706047

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	1.338799
O1	C14	1.426333
O2	C10	1.210025
O3	C21	1.374891
O3	C18	1.372260
C4	C6	1.517375
C4	C7	1.510914
C4	C5	1.496126
C4	C8	1.509458
C5	C6	1.533112
C5	H27	1.083803
C5	C9	1.473929
C6	H28	1.083457
C6	C10	1.470527
C7	H31	1.090563
C7	H29	1.091567
C7	H30	1.092033
C8	H34	1.091394
C8	H33	1.091174
C8	H32	1.085652
C9	H35	1.083257
C9	C11	1.338776
C11	C13	1.498804
C11	C12	1.499903
C12	H37	1.089774
C12	H36	1.093205
C12	H38	1.093160
C13	H41	1.088100
C13	H39	1.093427
C13	H40	1.092730
C14	H43	1.090253
C14	H42	1.091786
C14	C15	1.503738
C15	C16	1.390462
C15	C17	1.390613
C16	C18	1.388221
C16	H44	1.083651
C17	H45	1.082808
C17	C19	1.387291
C18	C20	1.387179
C19	C20	1.386466
C19	H46	1.081990
C20	H47	1.082393
C21	C23	1.386769
C21	C22	1.389691
C22	C24	1.387349
C22	H48	1.083074
C23	H49	1.082535
C23	C25	1.388548
C24	H50	1.082281
C24	C26	1.389265
C25	H51	1.082011
C25	C26	1.387757
C26	H52	1.081778

Solvation input


CPCM Dielectric	-0.03112015Eh
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	-1117.85366390	Eh
Nuclear Repulsion	2297.40817724	Eh
Electronic Energy	-3415.26184114	Eh
One Electron Energy	-6084.86595457	Eh
Two Electron Energy	2669.60411342	Eh
Potential Energy	-2230.64533335	Eh
Kinetic Energy	1112.79166945	Eh
Virial Ratio	2.00454891
Dispersion correction	-0.026367296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.14966	24.27564	-0.87402
y	-14.21570	13.29381	-0.92189
z	13.25119	-13.80695	-0.55576
μ [Debye]			3.52446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8536639	Eh
Final Single Point Energy	-1117.8800312
CPCM Dielectric	-0.03112015	Eh
Nuclear Repulsion	2297.40817724	Eh
Dispersion correction	-0.026367296	Eh

Report data

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