Resmethrin_RS_CONF95_octanol

Title:	Resmethrin_RS_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444900
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_RS_CONF95_octanol
O	2.081699	2.322103	-0.732804
O	2.174866	1.154221	1.167919
O	-1.973308	2.435858	1.054303
C	3.704666	-1.000548	-0.461713
C	2.272739	-1.272130	-0.808003
C	2.826995	0.146018	-0.914956
C	4.172989	-1.128580	0.965662
C	4.749612	-1.427079	-1.466083
C	1.252599	-1.656411	0.201978
C	2.345688	1.219652	-0.026027
C	0.947801	-2.919625	0.513080
C	-0.110053	-3.239075	1.524998
C	1.618629	-4.109610	-0.099442
C	1.378044	3.385718	-0.073751
C	-0.046554	3.009571	0.118085
C	-0.974256	2.639018	-0.909015
C	-0.712791	2.858489	1.284615
C	-2.123611	2.295021	-0.284024
C	-3.407569	1.733295	-0.772570
C	-3.545485	0.272763	-0.408536
C	-4.514612	-0.154910	0.490419
C	-2.677684	-0.669028	-0.958226
C	-4.621706	-1.498332	0.830863
C	-2.782948	-2.009393	-0.622367
C	-3.756112	-2.429097	0.276936
H	2.124755	-1.723477	-1.785292
H	3.000636	0.480754	-1.931184
H	3.393063	-0.956514	1.701554
H	4.554715	-2.139104	1.127124
H	4.990652	-0.435421	1.172825
H	5.040305	-2.466979	-1.303679
H	4.390496	-1.340259	-2.492433
H	5.650139	-0.815652	-1.377660
H	0.704767	-0.867141	0.704780
H	-0.588560	-2.343391	1.920231
H	0.313642	-3.793909	2.366819
H	-0.887857	-3.878451	1.099723
H	2.034337	-4.759440	0.673327
H	2.425913	-3.849151	-0.781302
H	0.898242	-4.716539	-0.652992
H	1.477886	4.234948	-0.748902
H	1.854771	3.652096	0.870859
H	-0.798313	2.619285	-1.973380
H	-0.429266	3.011185	2.314451
H	-3.434073	1.853394	-1.857215
H	-4.252614	2.298827	-0.372111
H	-5.194925	0.566025	0.928245
H	-1.910383	-0.351061	-1.654981
H	-5.382991	-1.815121	1.532192
H	-2.103597	-2.728432	-1.062059
H	-3.838205	-3.475297	0.542169

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	1.435534
O1	C10	1.335897
O2	C10	1.207878
O3	C18	1.354085
O3	C17	1.349283
C4	C7	1.507686
C4	C6	1.513390
C4	C5	1.498028
C4	C8	1.510828
C5	H26	1.086604
C5	C9	1.486075
C5	C6	1.526362
C6	H27	1.083937
C6	C10	1.474633
C7	H30	1.091769
C7	H28	1.086015
C7	H29	1.092220
C8	H32	1.090824
C8	H31	1.091911
C8	H33	1.092067
C9	H34	1.084379
C9	C11	1.336187
C11	C13	1.497083
C11	C12	1.498360
C12	H35	1.089692
C12	H36	1.093627
C12	H37	1.092996
C13	H40	1.092583
C13	H38	1.091908
C13	H39	1.088338
C14	H42	1.091107
C14	H41	1.089490
C14	C15	1.485856
C15	C17	1.351847
C15	C16	1.432786
C16	C18	1.352762
C16	H43	1.078989
C17	H44	1.079011
C18	C19	1.484170
C19	H45	1.091596
C19	C20	1.511521
C19	H46	1.092838
C20	C21	1.389328
C20	C22	1.393631
C21	H47	1.083635
C21	C23	1.390019
C22	H48	1.084122
C22	C24	1.385807
C23	H49	1.082484
C23	C25	1.386511
C24	C25	1.389944
C24	H50	1.082527
C25	H51	1.082415

Solvation input


CPCM Dielectric	-0.02614108Eh
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	-1079.74973682	Eh
Nuclear Repulsion	2207.33288666	Eh
Electronic Energy	-3287.08262349	Eh
One Electron Energy	-5854.52113375	Eh
Two Electron Energy	2567.43851026	Eh
Potential Energy	-2154.63049841	Eh
Kinetic Energy	1074.88076159	Eh
Virial Ratio	2.00452978
Dispersion correction	-0.026862649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01282	-12.97276	0.04006
y	-22.12192	21.85767	-0.26425
z	-1.21167	0.02941	-1.18225
μ [Debye]			3.08088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74973682	Eh
Final Single Point Energy	-1079.77659947
CPCM Dielectric	-0.02614108	Eh
Nuclear Repulsion	2207.33288666	Eh
Dispersion correction	-0.026862649	Eh

Report data

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