Resmethrin_RR_CONF85_water

Title:	Resmethrin_RR_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409074
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF85_water
O	1.696594	-2.124595	0.012238
O	1.176881	-1.150197	-1.935595
O	-2.377722	-2.731482	1.399888
C	1.742714	1.345014	-0.036246
C	2.747683	1.250471	-1.149289
C	2.464006	0.032747	-0.300725
C	2.095963	2.050860	1.250154
C	0.282953	1.483463	-0.396376
C	4.085095	1.869875	-1.072722
C	1.721900	-1.114127	-0.854637
C	4.723149	2.520442	-2.051201
C	6.100994	3.070263	-1.830868
C	4.174891	2.759229	-3.425368
C	0.835543	-3.246736	-0.262256
C	-0.562125	-2.932544	0.136075
C	-1.558222	-2.196959	-0.588387
C	-1.122826	-3.227115	1.332196
C	-2.635819	-2.101731	0.223977
C	-3.933416	-1.389768	0.100170
C	-3.917936	-0.108320	0.900448
C	-4.427405	-0.063266	2.194063
C	-3.333181	1.037557	0.367361
C	-4.353812	1.105588	2.942025
C	-3.258358	2.206160	1.111378
C	-3.768078	2.242719	2.403469
H	2.301446	1.216981	-2.137076
H	3.208084	-0.228044	0.444239
H	3.125112	1.879369	1.562269
H	1.447372	1.708735	2.058618
H	1.952244	3.128248	1.147159
H	0.040414	1.076476	-1.375859
H	0.004465	2.539143	-0.405450
H	-0.347593	0.986121	0.343570
H	4.603542	1.761170	-0.124213
H	6.472680	2.862064	-0.827833
H	6.810039	2.648024	-2.547857
H	6.120566	4.152749	-1.981357
H	4.243924	3.818601	-3.683358
H	4.766119	2.223362	-4.172330
H	3.136265	2.458768	-3.546763
H	1.233593	-4.056719	0.346245
H	0.909771	-3.543541	-1.308323
H	-1.483566	-1.792017	-1.584404
H	-0.763056	-3.767331	2.194295
H	-4.754226	-2.031781	0.428329
H	-4.098410	-1.171317	-0.955538
H	-4.887510	-0.946677	2.620643
H	-2.929277	1.013302	-0.638460
H	-4.753978	1.126490	3.947551
H	-2.801144	3.088588	0.682151
H	-3.710127	3.153023	2.985932

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	1.440818
O1	C10	1.331600
O2	C10	1.211122
O3	C17	1.350925
O3	C18	1.358664
C4	C5	1.502586
C4	C6	1.520610
C4	C7	1.509248
C4	C8	1.509889
C5	C9	1.475871
C5	H26	1.084423
C5	C6	1.511087
C6	C10	1.474062
C6	H27	1.084728
C7	H28	1.089024
C7	H30	1.091800
C7	H29	1.091482
C8	H32	1.091832
C8	H31	1.088049
C8	H33	1.091997
C9	C11	1.337076
C9	H34	1.086404
C11	C13	1.498646
C11	C12	1.499769
C12	H37	1.093072
C12	H35	1.089760
C12	H36	1.093208
C13	H38	1.092517
C13	H40	1.088006
C13	H39	1.093003
C14	H42	1.089890
C14	H41	1.088480
C14	C15	1.486896
C15	C16	1.434622
C15	C17	1.353463
C16	H43	1.077776
C16	C18	1.352856
C17	H44	1.079112
C18	C19	1.485253
C19	H45	1.092519
C19	H46	1.090625
C19	C20	1.510892
C20	C21	1.391053
C20	C22	1.392535
C21	C23	1.389634
C21	H47	1.083551
C22	H48	1.084160
C22	C24	1.387369
C23	C25	1.387874
C23	H49	1.082429
C24	H50	1.082571
C24	C25	1.389478
C25	H51	1.082255

Solvation input


CPCM Dielectric	-0.02985123Eh
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	-1079.74068805	Eh
Nuclear Repulsion	2139.74586326	Eh
Electronic Energy	-3219.48655131	Eh
One Electron Energy	-5718.99003096	Eh
Two Electron Energy	2499.50347965	Eh
Potential Energy	-2154.59981102	Eh
Kinetic Energy	1074.85912298	Eh
Virial Ratio	2.00454159
Dispersion correction	-0.024847356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.25446	-18.04769	0.20676
y	21.29811	-21.05900	0.23911
z	-5.91356	6.57196	0.65841
μ [Debye]			1.85642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74068805	Eh
Final Single Point Energy	-1079.7655354
CPCM Dielectric	-0.02985123	Eh
Nuclear Repulsion	2139.74586326	Eh
Dispersion correction	-0.024847356	Eh

Report data

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