Resmethrin_RR_CONF326_octanol

Title:	Resmethrin_RR_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405260
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_CONF326_octanol
O	1.784206	-2.260989	-0.220164
O	1.493775	-0.848202	1.490421
O	-2.458100	-3.026639	-1.192565
C	3.960304	0.633641	0.261892
C	2.705957	1.277462	-0.230973
C	2.881824	-0.233658	-0.360241
C	5.233385	0.748553	-0.543611
C	4.217547	0.606142	1.748921
C	2.638505	2.118499	-1.441455
C	1.992927	-1.112472	0.420424
C	1.624982	2.919770	-1.787551
C	1.694931	3.747222	-3.035648
C	0.353504	3.074540	-1.009684
C	0.855947	-3.207398	0.337636
C	-0.536291	-2.907685	-0.089614
C	-1.399104	-1.851887	0.356328
C	-1.239215	-3.580735	-1.029655
C	-2.547943	-1.970891	-0.349315
C	-3.818715	-1.195263	-0.361946
C	-3.697545	0.048981	0.474614
C	-4.110316	0.057823	1.802718
C	-3.124884	1.200970	-0.058324
C	-3.956517	1.195753	2.584463
C	-2.971179	2.339975	0.718888
C	-3.386331	2.339562	2.044453
H	2.019830	1.554856	0.562109
H	3.112175	-0.599600	-1.354383
H	5.717247	1.711844	-0.368815
H	5.074508	0.645940	-1.616634
H	5.937028	-0.031763	-0.247156
H	3.308761	0.636433	2.344874
H	4.819045	1.473856	2.028140
H	4.779193	-0.285772	2.034407
H	3.494306	2.080170	-2.108740
H	0.888536	3.486100	-3.726382
H	1.574149	4.810308	-2.809741
H	2.641302	3.622702	-3.562216
H	-0.507552	2.888468	-1.656842
H	0.272315	2.403614	-0.156920
H	0.244471	4.098159	-0.641526
H	0.949461	-3.239985	1.423630
H	1.171771	-4.173743	-0.053222
H	-1.185904	-1.107045	1.105105
H	-1.008884	-4.440932	-1.639676
H	-4.639228	-1.818790	0.006571
H	-4.072849	-0.931518	-1.392966
H	-4.556020	-0.832618	2.230919
H	-2.796001	1.206232	-1.091277
H	-4.284182	1.187473	3.616328
H	-2.528757	3.230090	0.289089
H	-3.267940	3.227534	2.652257

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	1.438227
O1	C10	1.331544
O2	C10	1.209911
O3	C17	1.348793
O3	C18	1.354159
C4	C6	1.517358
C4	C8	1.509366
C4	C5	1.493589
C4	C7	1.510886
C5	C9	1.475520
C5	H26	1.084757
C5	C6	1.526802
C6	C10	1.473733
C6	H27	1.084110
C7	H29	1.089564
C7	H28	1.092065
C7	H30	1.091738
C8	H31	1.087184
C8	H33	1.091998
C8	H32	1.092104
C9	H34	1.085879
C9	C11	1.337552
C11	C12	1.499105
C11	C13	1.498562
C12	H37	1.090136
C12	H35	1.093422
C12	H36	1.093515
C13	H40	1.093263
C13	H39	1.088090
C13	H38	1.093094
C14	H42	1.089191
C14	H41	1.090500
C14	C15	1.486841
C15	C16	1.434580
C15	C17	1.353062
C16	H43	1.077456
C16	C18	1.353486
C17	H44	1.079406
C18	C19	1.488832
C19	H46	1.094142
C19	C20	1.504213
C19	H45	1.094455
C20	C21	1.390798
C20	C22	1.392495
C21	C23	1.389123
C21	H47	1.083925
C22	H48	1.084059
C22	C24	1.387449
C23	C25	1.387452
C23	H49	1.082672
C24	H50	1.082945
C24	C25	1.389055
C25	H51	1.082560

Solvation input


CPCM Dielectric	-0.02450267Eh
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	-1079.75388488	Eh
Nuclear Repulsion	2151.89230801	Eh
Electronic Energy	-3231.64619288	Eh
One Electron Energy	-5743.21015394	Eh
Two Electron Energy	2511.56396106	Eh
Potential Energy	-2154.61268644	Eh
Kinetic Energy	1074.85880156	Eh
Virial Ratio	2.00455416
Dispersion correction	-0.024107478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19170	-16.01215	0.17955
y	19.57995	-19.54068	0.03928
z	-4.05760	3.30183	-0.75577
μ [Debye]			1.97700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75388488	Eh
Final Single Point Energy	-1079.77799235
CPCM Dielectric	-0.02450267	Eh
Nuclear Repulsion	2151.89230801	Eh
Dispersion correction	-0.024107478	Eh

Report data

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