Resmethrin_RR_CONF141_octanol

Title:	Resmethrin_RR_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405313
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_CONF141_octanol
O	0.890262	-0.911680	-1.474919
O	1.237470	1.291011	-1.317923
O	-2.626878	0.735705	0.763481
C	3.783456	0.295918	0.274911
C	4.168770	0.753928	-1.099488
C	3.036231	-0.242527	-0.932288
C	4.652376	-0.700193	1.004251
C	3.127986	1.291261	1.200486
C	5.406340	0.319810	-1.777018
C	1.652079	0.157606	-1.249799
C	6.256977	1.092979	-2.460560
C	7.460961	0.499319	-3.129250
C	6.115874	2.573644	-2.641946
C	-0.484361	-0.698439	-1.830660
C	-1.333140	-0.373938	-0.654599
C	-1.746995	-1.259464	0.394061
C	-1.897549	0.821408	-0.366520
C	-2.530713	-0.533181	1.225069
C	-3.297734	-0.870140	2.452879
C	-4.788792	-0.817848	2.217390
C	-5.475394	-1.951385	1.790391
C	-5.495067	0.369705	2.385189
C	-6.839539	-1.901335	1.539248
C	-6.859068	0.423803	2.131081
C	-7.535726	-0.711744	1.706923
H	3.833845	1.759165	-1.331821
H	3.269731	-1.272409	-1.179915
H	5.065125	-1.466526	0.349036
H	4.077335	-1.209581	1.780229
H	5.488956	-0.194948	1.491832
H	3.889656	1.770122	1.819400
H	2.422569	0.798450	1.873003
H	2.595217	2.080776	0.674431
H	5.629991	-0.741891	-1.722624
H	7.522764	-0.579938	-2.988575
H	7.448368	0.696608	-4.204906
H	8.384659	0.942402	-2.747202
H	5.288454	3.010521	-2.086442
H	7.029035	3.084940	-2.326585
H	5.975661	2.821438	-3.697593
H	-0.794686	-1.642325	-2.277597
H	-0.565239	0.074417	-2.596752
H	-1.498872	-2.303991	0.503049
H	-1.872542	1.780841	-0.859480
H	-3.023764	-0.189490	3.263957
H	-3.001845	-1.871481	2.768341
H	-4.938321	-2.883251	1.655036
H	-4.977610	1.260233	2.722411
H	-7.359733	-2.793289	1.213251
H	-7.394531	1.355040	2.266590
H	-8.599632	-0.670562	1.511115

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	1.435831
O1	C10	1.332072
O2	C10	1.208780
O3	C17	1.347653
O3	C18	1.353655
C4	C6	1.518419
C4	C7	1.509701
C4	C8	1.508986
C4	C5	1.499071
C5	H26	1.084737
C5	C6	1.517736
C5	C9	1.476172
C6	C10	1.475397
C6	H27	1.084665
C7	H30	1.092188
C7	H28	1.089465
C7	H29	1.091920
C8	H31	1.092018
C8	H33	1.088077
C8	H32	1.092133
C9	H34	1.086364
C9	C11	1.337387
C11	C13	1.498392
C11	C12	1.499719
C12	H36	1.093672
C12	H35	1.090140
C12	H37	1.093390
C13	H40	1.093367
C13	H38	1.088150
C13	H39	1.093041
C14	H42	1.091212
C14	C15	1.486219
C14	H41	1.089484
C15	C17	1.352922
C15	C16	1.433569
C16	H43	1.079111
C16	C18	1.353616
C17	H44	1.078956
C18	C19	1.486398
C19	C20	1.510445
C19	H46	1.090757
C19	H45	1.093705
C20	C21	1.392356
C20	C22	1.391856
C21	H47	1.084040
C21	C23	1.387973
C22	H48	1.083753
C22	C24	1.388523
C23	H49	1.082801
C23	C25	1.388495
C24	H50	1.082721
C24	C25	1.388252
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02602622Eh
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	-1079.75541415	Eh
Nuclear Repulsion	2024.94285707	Eh
Electronic Energy	-3104.69827122	Eh
One Electron Energy	-5489.27633168	Eh
Two Electron Energy	2384.57806046	Eh
Potential Energy	-2154.61296612	Eh
Kinetic Energy	1074.85755197	Eh
Virial Ratio	2.00455675
Dispersion correction	-0.021606572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.17623	-31.71029	0.46594
y	3.12393	-4.10892	-0.98500
z	-3.14828	3.29442	0.14614
μ [Debye]			2.79445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75541415	Eh
Final Single Point Energy	-1079.77702072
CPCM Dielectric	-0.02602622	Eh
Nuclear Repulsion	2024.94285707	Eh
Dispersion correction	-0.021606572	Eh

Report data

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