Resmethrin_RS_CONF645_octanol

Title:	Resmethrin_RS_CONF645_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404816
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_CONF645_octanol
O	0.815102	-1.144022	0.659559
O	2.142128	0.570524	1.197716
O	-1.752569	2.397577	0.155468
C	3.866601	-0.353223	-1.229783
C	4.402382	-1.094570	-0.055261
C	2.898762	-1.111134	-0.336810
C	3.884674	1.154839	-1.258851
C	4.079417	-0.967475	-2.593731
C	4.998594	-0.406452	1.118031
C	1.952557	-0.448315	0.576457
C	4.946241	-0.846215	2.376994
C	5.617121	-0.105061	3.493236
C	4.201840	-2.078742	2.787391
C	-0.215948	-0.635581	1.520327
C	-1.025153	0.425045	0.858902
C	-2.202569	0.235621	0.063737
C	-0.805856	1.761273	0.873908
C	-2.602516	1.465509	-0.337013
C	-3.725425	1.957319	-1.183150
C	-4.782861	0.903488	-1.369468
C	-4.775468	0.070874	-2.483981
C	-5.776841	0.729669	-0.409193
C	-5.744268	-0.913013	-2.640211
C	-6.746604	-0.250539	-0.562556
C	-6.733065	-1.075692	-1.680092
H	4.860123	-2.053051	-0.289162
H	2.521695	-2.037827	-0.753993
H	3.068888	1.537045	-1.875337
H	3.803736	1.619272	-0.280270
H	4.819057	1.497756	-1.707776
H	3.312520	-0.638480	-3.297828
H	5.049599	-0.671933	-2.998848
H	4.053985	-2.057349	-2.559631
H	5.548672	0.508609	0.915473
H	6.120130	0.797472	3.145949
H	6.359240	-0.733657	3.992348
H	4.893590	0.186066	4.259459
H	3.795598	-2.638121	1.946855
H	3.370802	-1.822775	3.450535
H	4.848736	-2.752936	3.354148
H	0.212107	-0.283587	2.458322
H	-0.838079	-1.500210	1.742607
H	-2.683084	-0.703129	-0.164018
H	-0.057987	2.380510	1.343511
H	-3.341611	2.277741	-2.156979
H	-4.163508	2.845760	-0.719428
H	-4.008282	0.194170	-3.239754
H	-5.794523	1.371083	0.464567
H	-5.727571	-1.549923	-3.515624
H	-7.516039	-0.368589	0.190053
H	-7.490624	-1.839454	-1.802076

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	1.335933
O1	C14	1.436140
O2	C10	1.208277
O3	C17	1.348074
O3	C18	1.354141
C4	C7	1.508450
C4	C8	1.510944
C4	C6	1.519389
C4	C5	1.488677
C5	H26	1.087622
C5	C6	1.529842
C5	C9	1.485123
C6	C10	1.472647
C6	H27	1.083965
C7	H30	1.091878
C7	H28	1.091624
C7	H29	1.086218
C8	H32	1.092116
C8	H33	1.090704
C8	H31	1.091843
C9	H34	1.086716
C9	C11	1.334586
C11	C13	1.497225
C11	C12	1.498461
C12	H35	1.090042
C12	H37	1.093321
C12	H36	1.093154
C13	H38	1.088319
C13	H40	1.092806
C13	H39	1.093574
C14	H41	1.089479
C14	H42	1.088135
C14	C15	1.489034
C15	C16	1.433345
C15	C17	1.354187
C16	C18	1.353951
C16	H43	1.078897
C17	H44	1.078559
C18	C19	1.489547
C19	H45	1.094681
C19	C20	1.504475
C19	H46	1.093747
C20	C22	1.392960
C20	C21	1.391201
C21	H47	1.083960
C21	C23	1.389610
C22	H48	1.084058
C22	C24	1.387360
C23	H49	1.082719
C23	C25	1.387809
C24	C25	1.389225
C24	H50	1.082768
C25	H51	1.082639

Solvation input


CPCM Dielectric	-0.02424411Eh
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	-1079.75057743	Eh
Nuclear Repulsion	2078.36127053	Eh
Electronic Energy	-3158.11184796	Eh
One Electron Energy	-5596.29406088	Eh
Two Electron Energy	2438.18221292	Eh
Potential Energy	-2154.60748063	Eh
Kinetic Energy	1074.85690320	Eh
Virial Ratio	2.00455286
Dispersion correction	-0.023313594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99499	-24.26780	-0.27281
y	-6.27716	5.35316	-0.92399
z	1.49466	-1.87069	-0.37603
μ [Debye]			2.62874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75057743	Eh
Final Single Point Energy	-1079.77389103
CPCM Dielectric	-0.02424411	Eh
Nuclear Repulsion	2078.36127053	Eh
Dispersion correction	-0.023313594	Eh

Report data

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