Resmethrin_RR_CONF778_octanol

Title:	Resmethrin_RR_CONF778_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409293
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_CONF778_octanol
O	1.205109	-1.860161	-1.385056
O	0.313180	0.183160	-1.562449
O	-1.734474	-3.393254	1.441927
C	2.759830	0.829603	0.324695
C	3.024785	1.351204	-1.057632
C	2.592724	-0.084496	-0.879547
C	3.926776	0.518095	1.228962
C	1.552674	1.340431	1.073147
C	4.396544	1.623083	-1.545320
C	1.255593	-0.532147	-1.313638
C	4.897651	2.819209	-1.867524
C	6.306828	2.953935	-2.361578
C	4.142406	4.108433	-1.764537
C	-0.056338	-2.487568	-1.673940
C	-0.894117	-2.596854	-0.449958
C	-1.814135	-1.639813	0.092934
C	-0.893689	-3.635949	0.416996
C	-2.293355	-2.175758	1.240433
C	-3.249924	-1.696739	2.275475
C	-3.929455	-0.425312	1.848022
C	-5.155307	-0.465809	1.190482
C	-3.328168	0.810128	2.071440
C	-5.772764	0.704071	0.769504
C	-3.940893	1.981880	1.648686
C	-5.166323	1.931844	0.997488
H	2.248596	2.008629	-1.436578
H	3.369747	-0.834634	-0.984311
H	4.277467	1.424461	1.727475
H	4.773272	0.087090	0.695349
H	3.631091	-0.190930	2.004957
H	1.134608	0.568649	1.723583
H	0.757728	1.695526	0.420653
H	1.846328	2.178256	1.709117
H	5.048186	0.759414	-1.645112
H	6.333946	3.406577	-3.356473
H	6.890763	3.609437	-1.709654
H	6.818763	1.993094	-2.416598
H	4.644330	4.788331	-1.070545
H	4.114615	4.621847	-2.729306
H	3.116570	3.989848	-1.419862
H	0.209005	-3.476298	-2.045165
H	-0.575545	-1.958069	-2.473384
H	-2.082171	-0.684686	-0.328623
H	-0.370244	-4.580013	0.426683
H	-2.717639	-1.537627	3.218992
H	-3.995467	-2.472607	2.471534
H	-5.633419	-1.421641	1.009577
H	-2.372630	0.857130	2.581327
H	-6.728772	0.655617	0.263643
H	-3.461932	2.935604	1.831065
H	-5.646548	2.845022	0.669683

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	1.330891
O1	C14	1.438173
O2	C10	1.209013
O3	C18	1.354712
O3	C17	1.347703
C4	C8	1.509421
C4	C7	1.508807
C4	C5	1.501032
C4	C6	1.521085
C5	C6	1.509843
C5	H26	1.085485
C5	C9	1.481040
C6	C10	1.475380
C6	H27	1.085102
C7	H28	1.092245
C7	H30	1.091931
C7	H29	1.089524
C8	H32	1.088017
C8	H31	1.092471
C8	H33	1.092081
C9	C11	1.336279
C9	H34	1.086517
C11	C12	1.499340
C11	C13	1.497698
C12	H36	1.093466
C12	H35	1.093360
C12	H37	1.090101
C13	H39	1.093227
C13	H40	1.088670
C13	H38	1.093533
C14	H42	1.090438
C14	H41	1.088945
C14	C15	1.487262
C15	C16	1.434257
C15	C17	1.353266
C16	C18	1.354121
C16	H43	1.077878
C17	H44	1.079512
C18	C19	1.488555
C19	H45	1.094928
C19	H46	1.093730
C19	C20	1.503664
C20	C21	1.391658
C20	C22	1.392039
C21	H47	1.083943
C21	C23	1.388198
C22	H48	1.084088
C22	C24	1.388220
C23	C25	1.388227
C23	H49	1.082679
C24	H50	1.082707
C24	C25	1.388611
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02481968Eh
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	-1079.75411309	Eh
Nuclear Repulsion	2094.49721919	Eh
Electronic Energy	-3174.25133228	Eh
One Electron Energy	-5628.43228400	Eh
Two Electron Energy	2454.18095172	Eh
Potential Energy	-2154.61007411	Eh
Kinetic Energy	1074.85596102	Eh
Virial Ratio	2.00455703
Dispersion correction	-0.023055323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84828	-23.21273	0.63555
y	19.65042	-19.88653	-0.23611
z	-0.99293	1.40236	0.40943
μ [Debye]			2.01317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75411309	Eh
Final Single Point Energy	-1079.77716841
CPCM Dielectric	-0.02481968	Eh
Nuclear Repulsion	2094.49721919	Eh
Dispersion correction	-0.023055323	Eh

Report data

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