Resmethrin_RR_CONF737_octanol

Title:	Resmethrin_RR_CONF737_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409302
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_CONF737_octanol
O	1.149053	-1.026797	-1.443902
O	1.015061	1.200864	-1.287368
O	-2.402807	-2.037951	1.043993
C	3.651013	0.700229	0.399434
C	3.958604	1.333885	-0.913904
C	3.094559	0.089768	-0.880950
C	4.714876	-0.118411	1.088862
C	2.735300	1.414837	1.362774
C	5.311605	1.291784	-1.527526
C	1.662309	0.180801	-1.218503
C	5.551801	1.298691	-2.841362
C	6.948349	1.288116	-3.383064
C	4.468517	1.313068	-3.875123
C	-0.247784	-1.133076	-1.764511
C	-1.093142	-1.204355	-0.543201
C	-1.439089	-0.159829	0.377457
C	-1.709475	-2.316055	-0.077530
C	-2.231613	-0.723151	1.318899
C	-2.942178	-0.177053	2.503311
C	-4.440262	-0.182063	2.311568
C	-5.044078	0.776820	1.501375
C	-5.235565	-1.156083	2.905221
C	-6.415110	0.765253	1.292725
C	-6.609650	-1.170976	2.697638
C	-7.202818	-0.211073	1.890381
H	3.395605	2.243050	-1.111918
H	3.569514	-0.837943	-1.180449
H	4.260174	-0.841749	1.768714
H	5.371128	0.522086	1.682122
H	5.337979	-0.674470	0.388236
H	3.327116	2.026264	2.047324
H	2.166900	0.704498	1.966947
H	2.027568	2.077621	0.869158
H	6.159193	1.285652	-0.847485
H	7.698010	1.267498	-2.591925
H	7.113044	0.419094	-4.025959
H	7.136647	2.169299	-4.002208
H	4.522643	0.419935	-4.503967
H	3.466423	1.361280	-3.451780
H	4.587461	2.167258	-4.546977
H	-0.335367	-2.057767	-2.333402
H	-0.550834	-0.312006	-2.415477
H	-1.143239	0.876026	0.338923
H	-1.743446	-3.334727	-0.433044
H	-2.585346	0.841465	2.664922
H	-2.679125	-0.749432	3.397257
H	-4.434843	1.540232	1.030555
H	-4.779951	-1.907691	3.539388
H	-6.870226	1.519959	0.663702
H	-7.216400	-1.934318	3.168440
H	-8.273090	-0.221352	1.727824

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	1.331364
O1	C14	1.437094
O2	C10	1.210042
O3	C18	1.354097
O3	C17	1.347540
C4	C7	1.509068
C4	C6	1.523708
C4	C5	1.490298
C4	C8	1.509046
C5	C9	1.486242
C5	H26	1.087547
C5	C6	1.515086
C6	C10	1.474303
C6	H27	1.084403
C7	H30	1.090108
C7	H28	1.091866
C7	H29	1.092182
C8	H31	1.092107
C8	H33	1.088037
C8	H32	1.092101
C9	H34	1.086692
C9	C11	1.335630
C11	C12	1.497965
C11	C13	1.497455
C12	H37	1.093288
C12	H35	1.090100
C12	H36	1.093452
C13	H39	1.088915
C13	H40	1.093241
C13	H38	1.093646
C14	H42	1.090758
C14	C15	1.487047
C14	H41	1.089202
C15	C17	1.353733
C15	C16	1.434686
C16	H43	1.077965
C16	C18	1.353418
C17	H44	1.079461
C18	C19	1.485247
C19	C20	1.510313
C19	H45	1.091250
C19	H46	1.093597
C20	C21	1.393005
C20	C22	1.390556
C21	C23	1.386866
C21	H47	1.084268
C22	H48	1.083820
C22	C24	1.389756
C23	H49	1.082766
C23	C25	1.389564
C24	H50	1.082816
C24	C25	1.387417
C25	H51	1.082595

Solvation input


CPCM Dielectric	-0.02403295Eh
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	-1079.75377191	Eh
Nuclear Repulsion	2053.22567297	Eh
Electronic Energy	-3132.97944488	Eh
One Electron Energy	-5545.73554483	Eh
Two Electron Energy	2412.75609995	Eh
Potential Energy	-2154.60915039	Eh
Kinetic Energy	1074.85537849	Eh
Virial Ratio	2.00455726
Dispersion correction	-0.022797323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.00528	-27.42537	0.57991
y	7.89307	-8.47275	-0.57967
z	-5.70917	5.69678	-0.01240
μ [Debye]			2.08439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75377191	Eh
Final Single Point Energy	-1079.77656923
CPCM Dielectric	-0.02403295	Eh
Nuclear Repulsion	2053.22567297	Eh
Dispersion correction	-0.022797323	Eh

Report data

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