Resmethrin_RS_CONF918_octanol

Title:	Resmethrin_RS_CONF918_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408938
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_CONF918_octanol
O	1.475770	0.560095	-0.073918
O	2.902363	0.461123	1.635133
O	-2.303325	1.257626	-1.596762
C	5.099571	0.014655	-0.517373
C	4.569180	-1.346202	-0.229201
C	3.598347	-0.210141	-0.563357
C	5.733239	0.845728	0.570990
C	5.742222	0.231297	-1.867803
C	4.633208	-1.969127	1.116549
C	2.671856	0.296972	0.460484
C	3.748364	-2.850276	1.589756
C	3.906804	-3.468868	2.944507
C	2.519708	-3.262865	0.838744
C	0.468830	1.060332	0.800191
C	-0.768400	1.270625	0.005580
C	-1.948825	1.926561	0.479389
C	-1.043627	0.887642	-1.261909
C	-2.846435	1.887234	-0.533240
C	-4.256356	2.340934	-0.641301
C	-5.226680	1.183541	-0.602416
C	-5.905617	0.777415	-1.745424
C	-5.438394	0.488560	0.586439
C	-6.785797	-0.297233	-1.702231
C	-6.315602	-0.583837	0.633072
C	-6.993282	-0.981084	-0.513661
H	4.651277	-2.051391	-1.052929
H	3.168543	-0.252828	-1.557342
H	6.809746	0.663846	0.585455
H	5.586644	1.909863	0.376376
H	5.353719	0.637322	1.566642
H	5.669006	1.276312	-2.175314
H	6.801592	-0.031117	-1.833268
H	5.277118	-0.377324	-2.644645
H	5.483286	-1.705388	1.739216
H	3.987177	-4.556866	2.873649
H	3.035176	-3.264931	3.572368
H	4.790042	-3.099170	3.465667
H	1.625760	-2.838777	1.305308
H	2.392240	-4.347680	0.862678
H	2.526190	-2.951016	-0.204133
H	0.790903	1.999716	1.258346
H	0.284392	0.350646	1.612188
H	-2.103557	2.366827	1.452328
H	-0.477097	0.376510	-2.023615
H	-4.400746	2.916603	-1.559089
H	-4.452616	3.020021	0.190498
H	-5.750201	1.307262	-2.677896
H	-4.912856	0.791059	1.485298
H	-7.308980	-0.599672	-2.600579
H	-6.472356	-1.110047	1.566230
H	-7.679395	-1.817666	-0.478068

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	1.424160
O1	C10	1.336204
O2	C10	1.208255
O3	C17	1.354937
O3	C18	1.349983
C4	C6	1.518658
C4	C8	1.511157
C4	C7	1.508891
C4	C5	1.488721
C5	C9	1.484311
C5	H26	1.087455
C5	C6	1.531278
C6	H27	1.083771
C6	C10	1.470986
C7	H29	1.091672
C7	H30	1.085722
C7	H28	1.091860
C8	H33	1.090974
C8	H31	1.091778
C8	H32	1.091933
C9	C11	1.335402
C9	H34	1.086234
C11	C12	1.497701
C11	C13	1.497947
C12	H35	1.093261
C12	H36	1.093405
C12	H37	1.090135
C13	H38	1.093927
C13	H40	1.088524
C13	H39	1.092540
C14	C15	1.485385
C14	H41	1.093654
C14	H42	1.094080
C15	C17	1.352388
C15	C16	1.431136
C16	H43	1.079067
C16	C18	1.353761
C17	H44	1.078150
C18	C19	1.485058
C19	H45	1.092968
C19	C20	1.510827
C19	H46	1.091589
C20	C21	1.390094
C20	C22	1.393269
C21	C23	1.389766
C21	H47	1.083696
C22	H48	1.084271
C22	C24	1.386255
C23	C25	1.386867
C23	H49	1.082691
C24	H50	1.082706
C24	C25	1.389983
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02637717Eh
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	-1079.75073236	Eh
Nuclear Repulsion	2041.68774673	Eh
Electronic Energy	-3121.43847908	Eh
One Electron Energy	-5522.59004623	Eh
Two Electron Energy	2401.15156714	Eh
Potential Energy	-2154.61251140	Eh
Kinetic Energy	1074.86177904	Eh
Virial Ratio	2.00454845
Dispersion correction	-0.022532368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18295	-23.43998	-0.25702
y	-10.92909	10.82965	-0.09944
z	4.59071	-5.09554	-0.50483
μ [Debye]			1.46192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75073236	Eh
Final Single Point Energy	-1079.77326472
CPCM Dielectric	-0.02637717	Eh
Nuclear Repulsion	2041.68774673	Eh
Dispersion correction	-0.022532368	Eh

Report data

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