Phenothrin_RR_CONF36_water

Title:	Phenothrin_RR_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417209
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_CONF36_water
O	0.730898	-2.611656	-0.166723
O	-0.140477	-1.611234	1.640991
O	3.073652	2.137242	0.109943
C	-2.850763	-2.377378	0.260695
C	-2.540881	-0.931991	0.018448
C	-1.492756	-1.984203	-0.295897
C	-3.761679	-3.104155	-0.698872
C	-2.992691	-2.861340	1.682724
C	-3.144837	-0.163886	-1.090371
C	-0.262647	-2.035998	0.513250
C	-3.822245	0.983514	-0.976598
C	-4.381927	1.669664	-2.185876
C	-4.093098	1.690080	0.315596
C	2.049115	-2.661858	0.404811
C	2.876041	-1.522487	-0.118551
C	2.599231	-0.219826	0.287168
C	3.895211	-1.753740	-1.034976
C	3.312465	0.837946	-0.255618
C	4.630401	-0.689152	-1.540174
C	4.336896	0.612029	-1.165863
C	1.786723	2.521725	0.407564
C	1.597164	3.305356	1.535104
C	0.716677	2.183903	-0.413063
C	0.320269	3.755117	1.845003
C	-0.554979	2.628000	-0.083674
C	-0.760158	3.412056	1.044902
H	-2.336898	-0.367579	0.922580
H	-1.349568	-2.216711	-1.345339
H	-4.806902	-2.913657	-0.447854
H	-3.598726	-4.181544	-0.637591
H	-3.609652	-2.806864	-1.735558
H	-4.044245	-2.825440	1.973211
H	-2.438837	-2.262155	2.401108
H	-2.662598	-3.897583	1.778723
H	-3.024689	-0.582883	-2.085091
H	-3.982787	2.682975	-2.278267
H	-5.467389	1.772740	-2.111481
H	-4.156516	1.133408	-3.107025
H	-3.727769	2.719038	0.276046
H	-3.647851	1.210048	1.184268
H	-5.169986	1.756113	0.491260
H	2.468746	-3.615312	0.088330
H	2.000232	-2.658804	1.493324
H	1.828994	-0.032204	1.023865
H	4.114852	-2.764651	-1.354547
H	5.427094	-0.871585	-2.248981
H	4.894248	1.445420	-1.574064
H	2.440365	3.563131	2.163122
H	0.866944	1.580971	-1.299717
H	0.172574	4.368638	2.723912
H	-1.388755	2.361538	-0.720323
H	-1.755187	3.755844	1.294385

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	1.334495
O1	C14	1.437660
O2	C10	1.211260
O3	C21	1.375715
O3	C18	1.370707
C4	C6	1.519396
C4	C8	1.508817
C4	C5	1.497950
C4	C7	1.509550
C5	H27	1.085184
C5	C6	1.518067
C5	C9	1.477913
C6	H28	1.084385
C6	C10	1.473285
C7	H30	1.091364
C7	H29	1.091692
C7	H31	1.089134
C8	H34	1.091777
C8	H32	1.091530
C8	H33	1.087130
C9	C11	1.337293
C9	H35	1.086030
C11	C12	1.498799
C11	C13	1.497452
C12	H36	1.093000
C12	H37	1.092880
C12	H38	1.089448
C13	H39	1.092604
C13	H41	1.093118
C13	H40	1.087781
C14	H42	1.088726
C14	H43	1.089614
C14	C15	1.501959
C15	C17	1.389971
C15	C16	1.392177
C16	H44	1.082215
C16	C18	1.386435
C17	H45	1.082732
C17	C19	1.388912
C18	C20	1.388900
C19	H46	1.081854
C19	C20	1.385397
C20	H47	1.082502
C21	C22	1.386130
C21	C23	1.390162
C22	H48	1.082517
C22	C24	1.388806
C23	C25	1.386661
C23	H49	1.082711
C24	C26	1.387507
C24	H50	1.081990
C25	C26	1.389434
C25	H51	1.082361
C26	H52	1.081903

Solvation input


CPCM Dielectric	-0.02895280Eh
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	-1117.85577377	Eh
Nuclear Repulsion	2319.60147012	Eh
Electronic Energy	-3437.45724389	Eh
One Electron Energy	-6129.10091250	Eh
Two Electron Energy	2691.64366862	Eh
Potential Energy	-2230.65527640	Eh
Kinetic Energy	1112.79950263	Eh
Virial Ratio	2.00454374
Dispersion correction	-0.027092058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50812	29.74741	-0.76071
y	-3.62764	3.08286	-0.54479
z	-3.16853	2.24475	-0.92378
μ [Debye]			3.34209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85577377	Eh
Final Single Point Energy	-1117.88286583
CPCM Dielectric	-0.0289528	Eh
Nuclear Repulsion	2319.60147012	Eh
Dispersion correction	-0.027092058	Eh

Report data

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