Resmethrin_RR_CONF419_octanol

Title:	Resmethrin_RR_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445344
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_CONF419_octanol
O	1.323460	-1.611754	-0.899171
O	2.275545	-1.084982	1.054163
O	-1.989097	0.447930	0.650803
C	4.718009	-0.332092	-0.773735
C	3.953038	0.912066	-0.439436
C	3.217796	-0.292592	-1.002830
C	5.566235	-0.366673	-2.022546
C	5.309962	-1.136490	0.357434
C	4.035933	2.147626	-1.240891
C	2.260010	-1.020299	-0.151476
C	4.203207	3.373352	-0.735787
C	4.271273	4.574662	-1.627263
C	4.332604	3.638549	0.741343
C	0.270564	-2.303045	-0.233046
C	-0.766892	-1.364871	0.278734
C	-1.859406	-1.703758	1.138384
C	-0.901060	-0.045034	0.014322
C	-2.569284	-0.565657	1.327815
C	-3.835835	-0.277482	2.052969
C	-5.041240	-0.408394	1.150171
C	-5.880460	-1.513521	1.252127
C	-5.313660	0.552304	0.178103
C	-6.968130	-1.661175	0.401038
C	-6.397262	0.405182	-0.676074
C	-7.227620	-0.703530	-0.568855
H	3.800593	1.060318	0.625055
H	2.921702	-0.220652	-2.043682
H	6.533729	0.105964	-1.840273
H	5.103771	0.141846	-2.867720
H	5.755230	-1.398188	-2.326475
H	5.342289	-2.200068	0.111424
H	4.770568	-1.023634	1.294840
H	6.337586	-0.811255	0.532763
H	3.950301	2.040320	-2.318170
H	5.222274	5.100608	-1.505786
H	4.162895	4.314487	-2.680435
H	3.488347	5.295531	-1.375435
H	4.537004	4.691189	0.937042
H	3.418776	3.384783	1.283429
H	5.142124	3.063593	1.194395
H	0.657814	-2.934644	0.569647
H	-0.153537	-2.966898	-0.987969
H	-2.084278	-2.673268	1.555611
H	-0.325282	0.658593	-0.566591
H	-3.793852	0.725131	2.486395
H	-3.923383	-0.977040	2.885121
H	-5.682403	-2.267381	2.005273
H	-4.676069	1.423848	0.085972
H	-7.611262	-2.526969	0.496543
H	-6.595771	1.159566	-1.426961
H	-8.073481	-0.817475	-1.234737

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	1.336410
O1	C14	1.424849
O2	C10	1.207473
O3	C18	1.349934
O3	C17	1.353494
C4	C5	1.498288
C4	C8	1.508976
C4	C7	1.510037
C4	C6	1.518119
C5	H26	1.085523
C5	C9	1.475063
C5	C6	1.519603
C6	C10	1.473674
C6	H27	1.084537
C7	H28	1.092087
C7	H30	1.091840
C7	H29	1.089396
C8	H33	1.092030
C8	H31	1.092137
C8	H32	1.087388
C9	C11	1.336232
C9	H34	1.085991
C11	C13	1.506315
C11	C12	1.497501
C12	H36	1.090233
C12	H35	1.093517
C12	H37	1.093637
C13	H38	1.090013
C13	H40	1.091400
C13	H39	1.092399
C14	H41	1.092335
C14	H42	1.091087
C14	C15	1.489431
C15	C16	1.430884
C15	C17	1.352732
C16	H43	1.079164
C16	C18	1.354653
C17	H44	1.078921
C18	C19	1.487631
C19	H45	1.093094
C19	C20	1.511682
C19	H46	1.090653
C20	C22	1.393582
C20	C21	1.391399
C21	H47	1.083864
C21	C23	1.388949
C22	H48	1.083789
C22	C24	1.387608
C23	H49	1.082746
C23	C25	1.387484
C24	H50	1.082743
C24	C25	1.389328
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02657945Eh
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	-1079.75206490	Eh
Nuclear Repulsion	2037.42873362	Eh
Electronic Energy	-3117.18079853	Eh
One Electron Energy	-5514.10149199	Eh
Two Electron Energy	2396.92069346	Eh
Potential Energy	-2154.60410927	Eh
Kinetic Energy	1074.85204437	Eh
Virial Ratio	2.00455879
Dispersion correction	-0.021811349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.59900	-26.50860	0.09040
y	11.59503	-11.70432	-0.10930
z	-4.83916	4.19403	-0.64513
μ [Debye]			1.67895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7520649	Eh
Final Single Point Energy	-1079.77387625
CPCM Dielectric	-0.02657945	Eh
Nuclear Repulsion	2037.42873362	Eh
Dispersion correction	-0.021811349	Eh

Report data

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