Resmethrin_RR_CONF319_octanol

Title:	Resmethrin_RR_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409404
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_CONF319_octanol
O	1.830738	-2.061331	-0.365516
O	2.227631	-0.868300	1.484693
O	-2.441708	-1.101954	-0.895713
C	4.804726	0.110517	0.016969
C	3.691619	1.033806	-0.326590
C	3.502398	-0.473145	-0.502496
C	5.970003	-0.008895	-0.936321
C	5.211395	-0.047319	1.461910
C	3.679213	1.920096	-1.514008
C	2.488638	-1.135512	0.333681
C	2.547257	2.335233	-2.089756
C	2.549325	3.263306	-3.263063
C	1.203028	1.884311	-1.587089
C	0.667769	-2.666265	0.223555
C	-0.536290	-1.827791	-0.016829
C	-0.878182	-0.567669	0.577572
C	-1.524384	-2.089971	-0.903865
C	-2.037957	-0.173119	0.003214
C	-2.912194	1.008762	0.210728
C	-4.222430	0.633956	0.861064
C	-4.249868	0.229786	2.194030
C	-5.411981	0.657442	0.142530
C	-5.442397	-0.141771	2.795501
C	-6.609300	0.285571	0.742481
C	-6.627563	-0.116474	2.069752
H	3.150677	1.422323	0.534137
H	3.538317	-0.828125	-1.526056
H	5.667036	0.044680	-1.982311
H	6.485521	-0.960519	-0.792459
H	6.696024	0.787453	-0.759033
H	4.404684	0.160081	2.160306
H	6.023658	0.647063	1.686912
H	5.580220	-1.055711	1.660359
H	4.632984	2.258239	-1.908581
H	2.035092	2.815923	-4.117974
H	2.012532	4.187593	-3.032096
H	3.558583	3.529675	-3.577572
H	0.388753	2.302282	-2.179256
H	1.105671	0.796426	-1.620667
H	1.035865	2.181895	-0.548901
H	0.828181	-2.854271	1.285624
H	0.564878	-3.629820	-0.273946
H	-0.335198	-0.028717	1.336914
H	-1.697227	-2.911359	-1.582461
H	-3.099478	1.512011	-0.741633
H	-2.367892	1.716904	0.838305
H	-3.328805	0.204694	2.765628
H	-5.404945	0.970747	-0.894950
H	-5.447901	-0.450527	3.833244
H	-7.527668	0.310100	0.169600
H	-7.558904	-0.406943	2.538931

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	1.333735
O1	C14	1.437166
O2	C10	1.210106
O3	C17	1.348231
O3	C18	1.354186
C4	C8	1.509353
C4	C6	1.518737
C4	C7	1.510262
C4	C5	1.486440
C5	C9	1.481764
C5	H26	1.088308
C5	C6	1.528937
C6	H27	1.083963
C6	C10	1.471608
C7	H28	1.090300
C7	H29	1.091807
C7	H30	1.092112
C8	H32	1.092046
C8	H31	1.086993
C8	H33	1.091910
C9	H34	1.086143
C9	C11	1.336095
C11	C12	1.495986
C11	C13	1.504313
C12	H37	1.090170
C12	H35	1.093371
C12	H36	1.093526
C13	H40	1.092856
C13	H39	1.092749
C13	H38	1.090140
C14	H41	1.090444
C14	C15	1.486802
C14	H42	1.089281
C15	C17	1.353477
C15	C16	1.434611
C16	C18	1.353010
C16	H43	1.077915
C17	H44	1.079373
C18	C19	1.484653
C19	H45	1.093310
C19	H46	1.091596
C19	C20	1.510012
C20	C21	1.393164
C20	C22	1.389919
C21	H47	1.084302
C21	C23	1.386343
C22	C24	1.389893
C22	H48	1.083778
C23	C25	1.389953
C23	H49	1.082715
C24	C25	1.386947
C24	H50	1.082679
C25	H51	1.082542

Solvation input


CPCM Dielectric	-0.02386769Eh
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	-1079.75137551	Eh
Nuclear Repulsion	2110.82776663	Eh
Electronic Energy	-3190.57914214	Eh
One Electron Energy	-5660.83602870	Eh
Two Electron Energy	2470.25688656	Eh
Potential Energy	-2154.61714268	Eh
Kinetic Energy	1074.86576717	Eh
Virial Ratio	2.00454532
Dispersion correction	-0.024501008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86622	-19.78478	0.08144
y	12.03869	-11.87715	0.16154
z	-6.50468	5.62421	-0.88047
μ [Debye]			2.28474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75137551	Eh
Final Single Point Energy	-1079.77587652
CPCM Dielectric	-0.02386769	Eh
Nuclear Repulsion	2110.82776663	Eh
Dispersion correction	-0.024501008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License