Resmethrin_RR_CONF442_octanol

Title:	Resmethrin_RR_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405230
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_CONF442_octanol
O	0.978618	-1.253157	-1.636873
O	0.766908	0.825341	-0.845379
O	-1.291724	-2.234486	1.773080
C	3.691224	0.187629	0.175525
C	3.721986	1.150372	-0.973605
C	2.941457	-0.143005	-1.104871
C	4.900143	-0.667142	0.470979
C	2.936723	0.584160	1.421005
C	4.915466	1.358735	-1.816442
C	1.468657	-0.103222	-1.167067
C	5.378127	2.530066	-2.266251
C	6.593707	2.587426	-3.142460
C	4.758035	3.864899	-1.981896
C	-0.441628	-1.387186	-1.691393
C	-1.026344	-1.616673	-0.339442
C	-2.350546	-1.277886	0.084918
C	-0.432379	-2.196512	0.728534
C	-2.455879	-1.677471	1.375794
C	-3.554429	-1.619879	2.379497
C	-4.661707	-0.696901	1.947936
C	-5.894128	-1.195086	1.540649
C	-4.461479	0.682466	1.942175
C	-6.909663	-0.334904	1.139478
C	-5.471016	1.543303	1.540227
C	-6.700761	1.036101	1.137254
H	3.094137	2.022500	-0.827988
H	3.396673	-0.923870	-1.704475
H	5.633479	-0.104792	1.052698
H	5.397722	-1.029058	-0.427773
H	4.613804	-1.541348	1.059133
H	2.519601	-0.291699	1.923437
H	2.122441	1.279397	1.228928
H	3.618096	1.069126	2.123256
H	5.456554	0.462518	-2.106455
H	6.368020	3.073918	-4.095571
H	7.386766	3.178772	-2.676748
H	6.995890	1.597511	-3.358834
H	5.518185	4.575920	-1.649147
H	4.318388	4.288318	-2.889321
H	3.980659	3.839061	-1.220765
H	-0.615270	-2.243427	-2.344234
H	-0.899300	-0.518073	-2.168287
H	-3.112788	-0.791053	-0.503004
H	0.553098	-2.600773	0.900808
H	-3.145313	-1.286738	3.338422
H	-3.953977	-2.624038	2.551930
H	-6.065132	-2.265325	1.540059
H	-3.505324	1.086426	2.254891
H	-7.864982	-0.739335	0.829541
H	-5.299368	2.612325	1.542870
H	-7.490814	1.707232	0.825253

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	1.335368
O1	C14	1.427598
O2	C10	1.207545
O3	C18	1.350318
O3	C17	1.353142
C4	C5	1.499440
C4	C7	1.509772
C4	C6	1.520159
C4	C8	1.509215
C5	H26	1.084438
C5	C9	1.475867
C5	C6	1.516338
C6	C10	1.474649
C6	H27	1.084664
C7	H28	1.091978
C7	H30	1.091857
C7	H29	1.089185
C8	H33	1.092070
C8	H31	1.092501
C8	H32	1.087797
C9	C11	1.337311
C9	H34	1.086319
C11	C13	1.499050
C11	C12	1.499556
C12	H36	1.093399
C12	H37	1.090184
C12	H35	1.093631
C13	H40	1.088256
C13	H38	1.092749
C13	H39	1.093615
C14	C15	1.490748
C14	H41	1.090643
C14	H42	1.091902
C15	C16	1.431212
C15	C17	1.352620
C16	C18	1.355405
C16	H43	1.078736
C17	H44	1.079014
C18	C19	1.489144
C19	H45	1.094484
C19	H46	1.094398
C19	C20	1.504725
C20	C21	1.390299
C20	C22	1.393836
C21	C23	1.390023
C21	H47	1.083815
C22	H48	1.084070
C22	C24	1.386278
C23	C25	1.386831
C23	H49	1.082709
C24	H50	1.082718
C24	C25	1.389933
C25	H51	1.082564

Solvation input


CPCM Dielectric	-0.02591269Eh
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	-1079.75355086	Eh
Nuclear Repulsion	2050.66786467	Eh
Electronic Energy	-3130.42141553	Eh
One Electron Energy	-5540.60399222	Eh
Two Electron Energy	2410.18257669	Eh
Potential Energy	-2154.60103084	Eh
Kinetic Energy	1074.84747998	Eh
Virial Ratio	2.00456443
Dispersion correction	-0.022279957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.24625	-26.84136	0.40489
y	12.74465	-13.23570	-0.49105
z	-4.56096	4.32049	-0.24046
μ [Debye]			1.72934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75355086	Eh
Final Single Point Energy	-1079.77583082
CPCM Dielectric	-0.02591269	Eh
Nuclear Repulsion	2050.66786467	Eh
Dispersion correction	-0.022279957	Eh

Report data

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