Resmethrin_RR_CONF851_octanol

Title:	Resmethrin_RR_CONF851_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445245
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_CONF851_octanol
O	1.084218	-1.369986	-1.560977
O	0.389281	0.737799	-1.285390
O	-1.864872	-3.253238	1.028904
C	2.943501	0.819547	0.554851
C	3.207228	1.544955	-0.720553
C	2.649268	0.138975	-0.777356
C	4.105725	0.240825	1.325327
C	1.818917	1.286077	1.445872
C	4.587731	1.827168	-1.194521
C	1.264847	-0.094846	-1.225172
C	4.987719	1.816808	-2.468389
C	6.399079	2.152054	-2.843116
C	4.086697	1.480699	-3.616024
C	-0.239907	-1.811191	-1.906320
C	-1.033303	-2.121648	-0.687245
C	-1.834700	-1.239868	0.110384
C	-1.095102	-3.326675	-0.074701
C	-2.313305	-1.980531	1.138410
C	-3.162351	-1.664429	2.320619
C	-3.922691	-0.381515	2.125674
C	-5.152825	-0.387462	1.472959
C	-3.400620	0.832168	2.561276
C	-5.849920	0.793344	1.264120
C	-4.094571	2.017056	2.351201
C	-5.321525	2.000720	1.702902
H	2.473957	2.313131	-0.956651
H	3.348567	-0.644960	-1.045606
H	4.550563	0.994696	1.978876
H	4.893391	-0.142079	0.675964
H	3.771697	-0.584122	1.957876
H	1.387596	0.454088	2.006872
H	1.015348	1.777916	0.902276
H	2.204980	2.004378	2.172539
H	5.314526	2.095109	-0.432034
H	6.868665	1.327248	-3.385975
H	6.433757	3.017765	-3.509861
H	7.015047	2.375127	-1.971777
H	4.453807	0.601060	-4.152028
H	3.058836	1.284621	-3.315719
H	4.070680	2.296722	-4.343350
H	-0.083451	-2.710865	-2.499705
H	-0.739645	-1.076404	-2.538401
H	-2.028941	-0.194925	-0.070231
H	-0.665135	-4.289000	-0.307277
H	-2.535745	-1.595657	3.215537
H	-3.858821	-2.488647	2.496780
H	-5.570176	-1.326187	1.127134
H	-2.443958	0.852407	3.070541
H	-6.807637	0.770973	0.759713
H	-3.675976	2.953575	2.697382
H	-5.864529	2.923201	1.541520

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	1.330930
O1	C14	1.437787
O2	C10	1.209768
O3	C18	1.353834
O3	C17	1.347547
C4	C8	1.508727
C4	C7	1.509741
C4	C6	1.524640
C4	C5	1.490780
C5	C9	1.486633
C5	H26	1.087898
C5	C6	1.513713
C6	C10	1.473714
C6	H27	1.084219
C7	H28	1.092396
C7	H29	1.090278
C7	H30	1.091893
C8	H32	1.087716
C8	H33	1.092266
C8	H31	1.092229
C9	H34	1.086927
C9	C11	1.335229
C11	C12	1.498248
C11	C13	1.497290
C12	H37	1.090142
C12	H36	1.093255
C12	H35	1.093395
C13	H40	1.093231
C13	H39	1.088636
C13	H38	1.093542
C14	H42	1.090494
C14	H41	1.089035
C14	C15	1.487281
C15	C16	1.433871
C15	C17	1.353189
C16	C18	1.354430
C16	H43	1.078080
C17	H44	1.079367
C18	C19	1.489435
C19	H45	1.094643
C19	H46	1.093361
C19	C20	1.503991
C20	C22	1.391163
C20	C21	1.392588
C21	C23	1.387032
C21	H47	1.083966
C22	H48	1.083957
C22	C24	1.389122
C23	C25	1.389060
C23	H49	1.082658
C24	C25	1.387795
C24	H50	1.082650
C25	H51	1.082529

Solvation input


CPCM Dielectric	-0.02383870Eh
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	-1079.75281321	Eh
Nuclear Repulsion	2098.82578482	Eh
Electronic Energy	-3178.57859803	Eh
One Electron Energy	-5637.08212517	Eh
Two Electron Energy	2458.50352714	Eh
Potential Energy	-2154.61411531	Eh
Kinetic Energy	1074.86130210	Eh
Virial Ratio	2.00455083
Dispersion correction	-0.023390675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.64314	-24.01102	0.63212
y	12.25284	-12.82526	-0.57242
z	-3.80504	3.84589	0.04085
μ [Debye]			2.17009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75281321	Eh
Final Single Point Energy	-1079.77620389
CPCM Dielectric	-0.0238387	Eh
Nuclear Repulsion	2098.82578482	Eh
Dispersion correction	-0.023390675	Eh

Report data

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