Resmethrin_RR_CONF908_octanol

Title:	Resmethrin_RR_CONF908_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409267
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_CONF908_octanol
O	0.952430	0.456454	0.111835
O	2.678008	1.094184	1.372338
O	-3.036326	-0.321021	-0.502371
C	4.320129	-0.418591	-0.856778
C	4.375581	1.059072	-1.100885
C	3.033619	0.390183	-0.892936
C	4.542088	-1.353879	-2.020212
C	4.851019	-0.961057	0.446705
C	4.680736	1.630518	-2.433060
C	2.247663	0.686064	0.319225
C	5.768782	2.336296	-2.754786
C	5.948755	2.883723	-4.138665
C	6.886412	2.642735	-1.805742
C	0.047009	0.735145	1.177364
C	-1.323532	0.428357	0.690573
C	-2.544724	0.792031	1.342189
C	-1.686853	-0.245620	-0.424693
C	-3.550755	0.311932	0.572772
C	-5.029433	0.314029	0.731065
C	-5.531197	-0.981038	1.326146
C	-5.703001	-2.113232	0.533515
C	-5.792205	-1.072338	2.690157
C	-6.123433	-3.311389	1.094206
C	-6.214834	-2.268837	3.253180
C	-6.379806	-3.393529	2.456711
H	4.721740	1.636308	-0.249008
H	2.433917	0.243573	-1.784988
H	4.098794	-0.990664	-2.946885
H	4.113643	-2.336447	-1.812853
H	5.611073	-1.490576	-2.197962
H	5.899826	-1.240360	0.325957
H	4.307035	-1.858529	0.749402
H	4.799055	-0.245492	1.264008
H	3.941580	1.455941	-3.209976
H	6.064782	3.970811	-4.119100
H	6.853890	2.485948	-4.605701
H	5.105091	2.649551	-4.787938
H	7.838934	2.296457	-2.215556
H	6.990545	3.721188	-1.659808
H	6.765708	2.183486	-0.826242
H	0.120801	1.783970	1.477425
H	0.292795	0.127605	2.053277
H	-2.652260	1.340474	2.265211
H	-1.134014	-0.700184	-1.231016
H	-5.505629	0.495679	-0.235949
H	-5.300993	1.148054	1.379228
H	-5.510403	-2.059968	-0.531698
H	-5.665011	-0.198370	3.318555
H	-6.252047	-4.183125	0.465095
H	-6.416697	-2.320908	4.315665
H	-6.709178	-4.327370	2.894141

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	1.331676
O1	C14	1.425766
O2	C10	1.208638
O3	C17	1.353808
O3	C18	1.349518
C4	C6	1.520043
C4	C8	1.508370
C4	C5	1.498716
C4	C7	1.509175
C5	C6	1.513776
C5	C9	1.481337
C5	H26	1.085690
C6	C10	1.474655
C6	H27	1.084847
C7	H30	1.092250
C7	H28	1.089568
C7	H29	1.091789
C8	H33	1.087528
C8	H31	1.092056
C8	H32	1.092245
C9	C11	1.336216
C9	H34	1.086475
C11	C12	1.499062
C11	C13	1.497894
C12	H35	1.093437
C12	H36	1.093443
C12	H37	1.090028
C13	H39	1.093253
C13	H38	1.093231
C13	H40	1.088531
C14	C15	1.486428
C14	H41	1.093396
C14	H42	1.093956
C15	C17	1.352799
C15	C16	1.431144
C16	H43	1.079038
C16	C18	1.354473
C17	H44	1.078154
C18	C19	1.487128
C19	H45	1.093104
C19	H46	1.090623
C19	C20	1.510989
C20	C22	1.391757
C20	C21	1.392711
C21	H47	1.083794
C21	C23	1.388063
C22	C24	1.388244
C22	H48	1.083920
C23	H49	1.082703
C23	C25	1.388846
C24	C25	1.387988
C24	H50	1.082744
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02536153Eh
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	-1079.75391708	Eh
Nuclear Repulsion	1986.08892277	Eh
Electronic Energy	-3065.84283986	Eh
One Electron Energy	-5411.04831255	Eh
Two Electron Energy	2345.20547269	Eh
Potential Energy	-2154.60812742	Eh
Kinetic Energy	1074.85421034	Eh
Virial Ratio	2.00455848
Dispersion correction	-0.021156271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20553	-32.28701	-0.08148
y	3.35789	-3.43805	-0.08015
z	-11.60235	11.01911	-0.58324
μ [Debye]			1.51068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75391708	Eh
Final Single Point Energy	-1079.77507335
CPCM Dielectric	-0.02536153	Eh
Nuclear Repulsion	1986.08892277	Eh
Dispersion correction	-0.021156271	Eh

Report data

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