Phenothrin_RR_CONF38_water

Title:	Phenothrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410389
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_CONF38_water
O	0.229949	-2.467375	0.291269
O	0.747999	-2.046349	-1.837872
O	2.451296	2.024628	0.833419
C	-2.696530	-2.341523	-0.723219
C	-2.310671	-1.140338	0.078777
C	-1.445510	-1.564069	-1.101723
C	-3.831099	-2.254997	-1.716119
C	-2.596684	-3.702866	-0.077964
C	-3.039533	0.141745	0.034977
C	-0.064575	-2.050118	-0.938203
C	-2.993073	1.100802	0.966941
C	-3.813142	2.347999	0.827059
C	-2.142450	1.056883	2.200455
C	1.582708	-2.816816	0.574633
C	2.503813	-1.628121	0.528677
C	2.025875	-0.343584	0.754139
C	3.857201	-1.822639	0.271122
C	2.890220	0.737342	0.649334
C	4.720483	-0.738616	0.231157
C	4.240644	0.552769	0.398283
C	1.306494	2.462756	0.218812
C	0.792615	1.897228	-0.943043
C	0.689764	3.564994	0.797694
C	-0.352085	2.440204	-1.511020
C	-0.443645	4.104385	0.208826
C	-0.975092	3.542675	-0.944557
H	-1.879177	-1.383972	1.042202
H	-1.552510	-0.971877	-2.004058
H	-3.748804	-3.056579	-2.452221
H	-3.850666	-1.313396	-2.262726
H	-4.791746	-2.369482	-1.210411
H	-2.332873	-4.465990	-0.812478
H	-3.565807	-3.976510	0.342863
H	-1.871482	-3.747091	0.731032
H	-3.667823	0.314960	-0.833542
H	-4.563185	2.407761	1.620570
H	-4.332008	2.397931	-0.130117
H	-3.192131	3.241414	0.923970
H	-1.361427	1.820469	2.141280
H	-1.651799	0.100802	2.370803
H	-2.734225	1.290756	3.088594
H	1.933289	-3.599040	-0.101656
H	1.551935	-3.241288	1.578085
H	0.980721	-0.171690	0.984841
H	4.234634	-2.821999	0.092662
H	5.773211	-0.894665	0.035840
H	4.904521	1.404914	0.330324
H	1.264602	1.044865	-1.413616
H	1.100066	3.999048	1.700836
H	-0.753159	1.992331	-2.410950
H	-0.917916	4.964341	0.663424
H	-1.866492	3.957969	-1.394912

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	1.425609
O1	C10	1.331334
O2	C10	1.212310
O3	C18	1.372460
O3	C21	1.371229
C4	C5	1.494968
C4	C8	1.509827
C4	C6	1.520773
C4	C7	1.510160
C5	H27	1.083389
C5	C6	1.523690
C5	C9	1.475430
C6	H28	1.084596
C6	C10	1.473080
C7	H29	1.091399
C7	H30	1.088933
C7	H31	1.091646
C8	H32	1.091543
C8	H33	1.091410
C8	H34	1.087358
C9	H35	1.085853
C9	C11	1.338098
C11	C13	1.499015
C11	C12	1.499193
C12	H38	1.092354
C12	H37	1.089909
C12	H36	1.093524
C13	H40	1.088048
C13	H41	1.092559
C13	H39	1.093875
C14	C15	1.504507
C14	H43	1.089972
C14	H42	1.091855
C15	C17	1.391341
C15	C16	1.388990
C16	H44	1.084029
C16	C18	1.387976
C17	H45	1.083062
C17	C19	1.386347
C18	C20	1.385907
C19	H46	1.082006
C19	C20	1.387751
C20	H47	1.082360
C21	C22	1.390612
C21	C23	1.389384
C22	H48	1.082004
C22	C24	1.388438
C23	H49	1.082782
C23	C25	1.386479
C24	H50	1.082277
C24	C26	1.387249
C25	H51	1.082181
C25	C26	1.388613
C26	H52	1.081611

Solvation input


CPCM Dielectric	-0.03225358Eh
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	-1117.85440733	Eh
Nuclear Repulsion	2390.92802124	Eh
Electronic Energy	-3508.78242857	Eh
One Electron Energy	-6271.57887834	Eh
Two Electron Energy	2762.79644978	Eh
Potential Energy	-2230.65740375	Eh
Kinetic Energy	1112.80299643	Eh
Virial Ratio	2.00453936
Dispersion correction	-0.030694030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35871	24.28889	-1.06981
y	-2.89954	2.42034	-0.47920
z	2.40202	-1.45617	0.94585
μ [Debye]			3.82857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85440733	Eh
Final Single Point Energy	-1117.88510136
CPCM Dielectric	-0.03225358	Eh
Nuclear Repulsion	2390.92802124	Eh
Dispersion correction	-0.030694030	Eh

Report data

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