Phenothrin_RR_CONF350_water

Title:	Phenothrin_RR_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417212
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_CONF350_water
O	0.327338	-2.960329	0.202719
O	0.673498	-2.714006	-1.986475
O	1.798756	1.705889	1.431512
C	-2.661056	-2.636954	-0.331212
C	-2.067973	-1.292105	-0.045967
C	-1.458418	-2.177985	-1.131971
C	-3.951087	-2.729557	-1.112545
C	-2.546301	-3.716805	0.718556
C	-2.685674	-0.011367	-0.434704
C	-0.069881	-2.654629	-1.030554
C	-2.689991	1.089195	0.324814
C	-3.325555	2.357774	-0.153027
C	-2.076735	1.136128	1.700295
C	1.735454	-3.062607	0.438119
C	2.385984	-1.714184	0.307137
C	1.807111	-0.611924	0.932827
C	3.535422	-1.543113	-0.451641
C	2.379520	0.637424	0.785616
C	4.110858	-0.284291	-0.575997
C	3.533589	0.816874	0.035042
C	1.141564	2.648557	0.686786
C	0.757172	2.449561	-0.634075
C	0.835189	3.837859	1.338929
C	0.083044	3.464434	-1.302302
C	0.155370	4.836258	0.659513
C	-0.218240	4.660124	-0.667201
H	-1.490701	-1.256099	0.871794
H	-1.693306	-1.878532	-2.147391
H	-4.010151	-2.009922	-1.928175
H	-4.806176	-2.560409	-0.455481
H	-4.060921	-3.725279	-1.545881
H	-2.418759	-4.698933	0.259778
H	-3.467020	-3.748380	1.303840
H	-1.728484	-3.558520	1.416136
H	-3.149730	0.034300	-1.415372
H	-3.715965	2.267911	-1.166649
H	-2.608939	3.183152	-0.136830
H	-4.148946	2.654582	0.502376
H	-2.538696	0.416054	2.378192
H	-2.190644	2.122090	2.149979
H	-1.008596	0.911951	1.682798
H	2.197650	-3.794504	-0.225794
H	1.815279	-3.439249	1.457192
H	0.908278	-0.717552	1.529242
H	3.981594	-2.393276	-0.952160
H	5.008153	-0.157796	-1.166746
H	3.971257	1.801348	-0.070651
H	0.970581	1.522198	-1.149345
H	1.129968	3.976736	2.371460
H	-0.212456	3.307443	-2.331516
H	-0.077486	5.760636	1.171833
H	-0.742315	5.444041	-1.197066

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	1.431316
O1	C10	1.331239
O2	C10	1.212404
O3	C21	1.369358
O3	C18	1.376984
C4	C5	1.497241
C4	C8	1.510384
C4	C7	1.511038
C4	C6	1.515983
C5	C9	1.474097
C5	H27	1.084815
C5	C6	1.528315
C6	H28	1.084399
C6	C10	1.471567
C7	H30	1.091568
C7	H31	1.091470
C7	H29	1.089319
C8	H33	1.091457
C8	H32	1.091476
C8	H34	1.086507
C9	C11	1.337207
C9	H35	1.085884
C11	C13	1.506729
C11	C12	1.497186
C12	H37	1.093183
C12	H36	1.089920
C12	H38	1.093444
C13	H40	1.089638
C13	H41	1.091550
C13	H39	1.091540
C14	C15	1.502861
C14	H43	1.089376
C14	H42	1.090907
C15	C16	1.393398
C15	C17	1.387882
C16	H44	1.083868
C16	C18	1.382098
C17	C19	1.389685
C17	H45	1.082758
C18	C20	1.388322
C19	H46	1.081723
C19	C20	1.385342
C20	H47	1.082549
C21	C23	1.390538
C21	C22	1.389975
C22	H48	1.082150
C22	C24	1.389584
C23	H49	1.082729
C23	C25	1.385843
C24	H50	1.082242
C24	C26	1.387011
C25	H51	1.082205
C25	C26	1.389524
C26	H52	1.081636

Solvation input


CPCM Dielectric	-0.03180254Eh
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	-1117.85217447	Eh
Nuclear Repulsion	2372.56960874	Eh
Electronic Energy	-3490.42178321	Eh
One Electron Energy	-6234.80064214	Eh
Two Electron Energy	2744.37885893	Eh
Potential Energy	-2230.65936217	Eh
Kinetic Energy	1112.80718770	Eh
Virial Ratio	2.00453357
Dispersion correction	-0.030031454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.90533	22.32307	-0.58226
y	-0.70193	0.80955	0.10762
z	1.38678	-0.58622	0.80056
μ [Debye]			2.53097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85217447	Eh
Final Single Point Energy	-1117.88220592
CPCM Dielectric	-0.03180254	Eh
Nuclear Repulsion	2372.56960874	Eh
Dispersion correction	-0.030031454	Eh

Report data

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