Resmethrin_RS_CONF68_octanol

Title:	Resmethrin_RS_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404812
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_CONF68_octanol
O	2.130015	2.009156	-0.001196
O	2.140942	0.379730	1.527018
O	-2.129612	1.612260	-1.253194
C	4.870201	-0.490417	0.380282
C	3.885478	-1.031229	-0.598389
C	3.821212	0.447759	-0.180206
C	4.859743	-0.935897	1.822264
C	6.268884	-0.233367	-0.132707
C	2.813934	-1.985352	-0.228706
C	2.637683	0.910436	0.561509
C	1.709209	-2.170579	-0.956942
C	0.674060	-3.180213	-0.571709
C	1.436302	-1.383073	-2.207641
C	0.914812	2.550167	0.539279
C	-0.284676	1.897306	-0.050265
C	-0.766073	0.557537	0.135770
C	-1.156998	2.479404	-0.905868
C	-1.883344	0.441720	-0.618670
C	-2.860326	-0.661634	-0.812023
C	-4.123182	-0.436319	-0.015753
C	-4.267808	-1.001400	1.247877
C	-5.143791	0.371587	-0.509844
C	-5.408292	-0.766644	2.003484
C	-6.283448	0.611899	0.245386
C	-6.419357	0.043325	1.504871
H	4.254608	-1.139939	-1.615348
H	4.173180	1.146419	-0.930416
H	5.492311	-1.819737	1.931152
H	5.276573	-0.158166	2.465318
H	3.876107	-1.186734	2.207207
H	6.875985	-1.138215	-0.059247
H	6.271257	0.081948	-1.177281
H	6.763743	0.545954	0.450735
H	2.955909	-2.583875	0.665724
H	-0.293102	-2.698369	-0.398965
H	0.943501	-3.726307	0.332945
H	0.514401	-3.908970	-1.371600
H	2.028601	-1.755210	-3.049086
H	1.676905	-0.324458	-2.094010
H	0.388770	-1.453214	-2.504486
H	0.933264	3.607232	0.275155
H	0.918758	2.480709	1.628017
H	-0.343910	-0.215989	0.756320
H	-1.209221	3.467584	-1.337009
H	-2.383417	-1.591451	-0.498784
H	-3.097090	-0.769075	-1.874004
H	-3.481129	-1.632801	1.644685
H	-5.050936	0.815071	-1.494318
H	-5.507001	-1.218455	2.982468
H	-7.068260	1.243122	-0.152006
H	-7.308978	0.227832	2.093373

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	1.435801
O1	C10	1.334747
O2	C10	1.208556
O3	C18	1.354043
O3	C17	1.348537
C4	C8	1.511802
C4	C6	1.514826
C4	C7	1.509263
C4	C5	1.489951
C5	C9	1.481628
C5	H26	1.087327
C5	C6	1.538315
C6	H27	1.083892
C6	C10	1.471378
C7	H30	1.085652
C7	H28	1.092324
C7	H29	1.091848
C8	H32	1.091130
C8	H33	1.092077
C8	H31	1.092116
C9	C11	1.336059
C9	H34	1.085538
C11	C13	1.502961
C11	C12	1.496429
C12	H35	1.094265
C12	H37	1.093802
C12	H36	1.090512
C13	H38	1.094227
C13	H39	1.091544
C13	H40	1.091036
C14	H41	1.089719
C14	H42	1.090958
C14	C15	1.487468
C15	C16	1.435734
C15	C17	1.353455
C16	H43	1.077797
C16	C18	1.353103
C17	H44	1.079402
C18	C19	1.486361
C19	H46	1.093346
C19	H45	1.090926
C19	C20	1.509840
C20	C21	1.391759
C20	C22	1.392293
C21	H47	1.083968
C21	C23	1.388076
C22	H48	1.083739
C22	C24	1.388143
C23	H49	1.082722
C23	C25	1.388134
C24	H50	1.082725
C24	C25	1.388542
C25	H51	1.082498

Solvation input


CPCM Dielectric	-0.02542332Eh
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	-1079.74914664	Eh
Nuclear Repulsion	2159.51420932	Eh
Electronic Energy	-3239.26335596	Eh
One Electron Energy	-5758.50517811	Eh
Two Electron Energy	2519.24182215	Eh
Potential Energy	-2154.60456550	Eh
Kinetic Energy	1074.85541886	Eh
Virial Ratio	2.00455292
Dispersion correction	-0.026379549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87072	-16.57615	0.29457
y	-12.98464	13.08026	0.09563
z	-1.84858	0.98525	-0.86332
μ [Debye]			2.33132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74914664	Eh
Final Single Point Energy	-1079.77552619
CPCM Dielectric	-0.02542332	Eh
Nuclear Repulsion	2159.51420932	Eh
Dispersion correction	-0.026379549	Eh

Report data

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