Resmethrin_RR_CONF193_octanol

Title:	Resmethrin_RR_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462926
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF193_octanol
O	1.488019	-1.601962	-0.902123
O	1.871717	-1.427382	1.293183
O	-2.706274	-2.346836	-0.645497
C	1.018526	1.483419	-0.464446
C	2.144021	1.165541	-1.395688
C	2.105666	0.503930	-0.039433
C	1.014948	2.804470	0.265645
C	-0.370341	0.985389	-0.788445
C	3.203101	2.163614	-1.703258
C	1.816432	-0.924815	0.193551
C	4.512551	1.912314	-1.777788
C	5.494770	2.995117	-2.106566
C	5.114307	0.560085	-1.547748
C	0.897316	-2.908074	-0.751434
C	-0.540489	-2.761727	-0.401997
C	-1.117739	-2.516723	0.885901
C	-1.559916	-2.647658	-1.286524
C	-2.429894	-2.258728	0.677142
C	-3.504339	-1.757770	1.575610
C	-3.476784	-0.246075	1.597668
C	-4.092115	0.493629	0.591047
C	-2.754103	0.426797	2.578856
C	-3.981158	1.877396	0.563412
C	-2.643334	1.810463	2.554801
C	-3.253186	2.539840	1.542806
H	1.867193	0.522215	-2.227157
H	2.789538	0.898804	0.704459
H	2.015870	3.132901	0.546554
H	0.422407	2.733939	1.180459
H	0.568401	3.586667	-0.352539
H	-0.932122	1.771189	-1.297960
H	-0.919093	0.728853	0.120513
H	-0.372889	0.115619	-1.442461
H	2.863636	3.176455	-1.905274
H	5.011632	3.962112	-2.247604
H	6.238738	3.102829	-1.312442
H	6.050498	2.759910	-3.018167
H	5.709277	0.255469	-2.412866
H	5.800957	0.579652	-0.696811
H	4.375219	-0.217701	-1.365436
H	1.446506	-3.499859	-0.019099
H	1.017081	-3.379778	-1.725328
H	-0.614970	-2.510231	1.839544
H	-1.612520	-2.752248	-2.359576
H	-3.332209	-2.149272	2.578918
H	-4.480041	-2.124116	1.248702
H	-4.661001	-0.013506	-0.179617
H	-2.267593	-0.137598	3.366199
H	-4.462118	2.439296	-0.227347
H	-2.077279	2.318416	3.325592
H	-3.163282	3.618388	1.518999

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	1.441376
O1	C10	1.329242
O2	C10	1.210298
O3	C17	1.347422
O3	C18	1.354076
C4	C5	1.494991
C4	C7	1.509378
C4	C6	1.523781
C4	C8	1.510616
C5	C9	1.487414
C5	H26	1.087126
C5	C6	1.509512
C6	H27	1.084888
C6	C10	1.476228
C7	H29	1.092229
C7	H30	1.092423
C7	H28	1.090239
C8	H32	1.092311
C8	H33	1.088229
C8	H31	1.092101
C9	H34	1.087149
C9	C11	1.335427
C11	C12	1.498436
C11	C13	1.497849
C12	H35	1.090135
C12	H37	1.093239
C12	H36	1.093491
C13	H40	1.088320
C13	H38	1.093256
C13	H39	1.093602
C14	H41	1.090015
C14	H42	1.088723
C14	C15	1.486878
C15	C17	1.354486
C15	C16	1.432454
C16	C18	1.353474
C16	H43	1.078079
C17	H44	1.079420
C18	C19	1.487493
C19	H46	1.092279
C19	H45	1.090656
C19	C20	1.512107
C20	C21	1.392509
C20	C22	1.392032
C21	H47	1.083854
C21	C23	1.388483
C22	C24	1.388301
C22	H48	1.084040
C23	H49	1.082753
C23	C25	1.388520
C24	H50	1.082845
C24	C25	1.388540
C25	H51	1.082550

Solvation input


CPCM Dielectric	-0.02445230Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74827904	Eh
Nuclear Repulsion	2214.88370434	Eh
Electronic Energy	-3294.63198338	Eh
One Electron Energy	-5869.09819548	Eh
Two Electron Energy	2574.46621209	Eh
Potential Energy	-2154.60719508	Eh
Kinetic Energy	1074.85891604	Eh
Virial Ratio	2.00454884
Dispersion correction	-0.028557996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29331	-16.47300	-0.17969
y	17.55924	-17.19387	0.36538
z	-5.87533	4.97975	-0.89559
μ [Debye]			2.50062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74827904	Eh
Final Single Point Energy	-1079.77683704
CPCM Dielectric	-0.0244523	Eh
Nuclear Repulsion	2214.88370434	Eh
Dispersion correction	-0.028557996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License