Resmethrin_RR_CONF391_octanol

Title:	Resmethrin_RR_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409386
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_CONF391_octanol
O	1.123126	-1.320157	-1.516732
O	0.985840	0.911988	-1.516630
O	-2.552661	-2.194359	0.867467
C	3.511937	0.506622	0.349064
C	3.893380	1.091468	-0.978338
C	3.040959	-0.161485	-0.932379
C	4.528244	-0.262540	1.157791
C	2.537766	1.269545	1.213494
C	5.260254	1.020109	-1.528231
C	1.627208	-0.099507	-1.350145
C	5.895088	1.978213	-2.212347
C	7.285459	1.756668	-2.729571
C	5.321086	3.321701	-2.547136
C	-0.262085	-1.446098	-1.878843
C	-1.145434	-1.454611	-0.682279
C	-1.445323	-0.387223	0.228774
C	-1.848369	-2.521063	-0.234522
C	-2.298350	-0.894960	1.148801
C	-2.985194	-0.303283	2.326232
C	-4.476338	-0.188264	2.118184
C	-5.327965	-1.231199	2.470606
C	-5.019692	0.953843	1.536323
C	-6.694964	-1.134766	2.246382
C	-6.385957	1.054826	1.314778
C	-7.228356	0.008901	1.668120
H	3.334528	1.984659	-1.235528
H	3.538054	-1.098206	-1.161335
H	5.167797	0.420608	1.720724
H	5.173302	-0.893838	0.548005
H	4.025795	-0.911829	1.877667
H	3.086442	1.912993	1.904382
H	1.930152	0.588537	1.813737
H	1.864076	1.907866	0.645430
H	5.791708	0.086504	-1.367153
H	7.327998	1.896813	-3.813330
H	7.984614	2.479223	-2.299691
H	7.656729	0.756428	-2.506053
H	5.157077	3.412153	-3.624871
H	4.376105	3.537641	-2.052102
H	6.021736	4.115911	-2.277126
H	-0.332256	-2.399833	-2.400531
H	-0.542570	-0.661324	-2.582530
H	-1.079421	0.626237	0.201129
H	-1.942017	-3.535303	-0.591748
H	-2.552885	0.682747	2.501668
H	-2.778341	-0.902232	3.217726
H	-4.922375	-2.125082	2.930077
H	-4.368030	1.774029	1.257340
H	-7.344816	-1.954071	2.527074
H	-6.793202	1.952819	0.867382
H	-8.294465	0.086424	1.496746

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	1.331103
O1	C14	1.437287
O2	C10	1.209211
O3	C18	1.353610
O3	C17	1.348014
C4	C5	1.499847
C4	C7	1.509480
C4	C6	1.519962
C4	C8	1.509404
C5	H26	1.084552
C5	C9	1.475066
C5	C6	1.516122
C6	C10	1.475487
C6	H27	1.084883
C7	H28	1.092068
C7	H29	1.089255
C7	H30	1.091903
C8	H31	1.091969
C8	H33	1.088122
C8	H32	1.092364
C9	H34	1.086282
C9	C11	1.337532
C11	C12	1.499911
C11	C13	1.498840
C12	H36	1.093481
C12	H35	1.093610
C12	H37	1.090083
C13	H38	1.093889
C13	H40	1.092971
C13	H39	1.088429
C14	H42	1.090742
C14	C15	1.487328
C14	H41	1.089354
C15	C17	1.353486
C15	C16	1.435015
C16	H43	1.077845
C16	C18	1.353478
C17	H44	1.079381
C18	C19	1.485995
C19	C20	1.509975
C19	H45	1.090836
C19	H46	1.093750
C20	C22	1.392194
C20	C21	1.391827
C21	H47	1.083810
C21	C23	1.388619
C22	H48	1.084066
C22	C24	1.387790
C23	H49	1.082754
C23	C25	1.388117
C24	H50	1.082776
C24	C25	1.388685
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02515137Eh
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	-1079.75530421	Eh
Nuclear Repulsion	2040.46260525	Eh
Electronic Energy	-3120.21790946	Eh
One Electron Energy	-5520.15673408	Eh
Two Electron Energy	2399.93882463	Eh
Potential Energy	-2154.60594526	Eh
Kinetic Energy	1074.85064105	Eh
Virial Ratio	2.00456311
Dispersion correction	-0.022074710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.67595	-29.07482	0.60113
y	12.36338	-12.78957	-0.42618
z	-1.95516	2.21219	0.25703
μ [Debye]			1.98367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75530421	Eh
Final Single Point Energy	-1079.77737892
CPCM Dielectric	-0.02515137	Eh
Nuclear Repulsion	2040.46260525	Eh
Dispersion correction	-0.022074710	Eh

Report data

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