Resmethrin_RR_CONF965_octanol

Title:	Resmethrin_RR_CONF965_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463102
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF965_octanol
O	1.062899	-1.104983	0.260781
O	3.029703	-1.864677	-0.477414
O	-2.869699	-2.306008	1.653221
C	2.902031	1.034648	-1.817690
C	3.978491	0.949378	-0.772653
C	2.581556	0.490813	-0.435557
C	2.301535	2.377326	-2.154353
C	2.975621	0.103917	-3.002299
C	4.521684	2.151437	-0.100619
C	2.287347	-0.942563	-0.231620
C	5.781456	2.592665	-0.169915
C	6.207472	3.825480	0.569708
C	6.866266	1.936568	-0.967688
C	0.588951	-2.445812	0.473759
C	-0.876211	-2.358216	0.684489
C	-1.873890	-2.102105	-0.311133
C	-1.546251	-2.468521	1.854135
C	-3.064032	-2.081562	0.331734
C	-4.454822	-1.826595	-0.121792
C	-4.988093	-0.513348	0.400535
C	-4.497934	0.689826	-0.102839
C	-5.952492	-0.478348	1.401028
C	-4.965502	1.901934	0.381029
C	-6.423179	0.735155	1.888524
C	-5.931187	1.928152	1.380233
H	4.686249	0.143069	-0.937006
H	1.988091	1.157879	0.181512
H	2.910624	2.891950	-2.900547
H	2.218161	3.032802	-1.288157
H	1.300169	2.256180	-2.572459
H	1.977966	-0.131948	-3.379606
H	3.480544	-0.834364	-2.780519
H	3.526579	0.583697	-3.813826
H	3.819517	2.722407	0.500773
H	6.579394	4.588392	-0.119719
H	5.393034	4.263186	1.147031
H	7.028337	3.607163	1.258056
H	7.697224	1.639382	-0.323017
H	6.536686	1.055427	-1.514371
H	7.280936	2.638513	-1.695789
H	1.089168	-2.881967	1.341180
H	0.817615	-3.064302	-0.395864
H	-1.715572	-1.954525	-1.368268
H	-1.225255	-2.661525	2.866380
H	-5.110178	-2.644578	0.189263
H	-4.452746	-1.823749	-1.213247
H	-3.742296	0.677008	-0.880494
H	-6.342522	-1.406482	1.802140
H	-4.577472	2.828618	-0.022562
H	-7.175766	0.746199	2.666896
H	-6.296982	2.874327	1.757988

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	1.437988
O1	C10	1.329704
O2	C10	1.209050
O3	C17	1.348440
O3	C18	1.354426
C4	C8	1.508302
C4	C6	1.519458
C4	C5	1.502711
C4	C7	1.508881
C5	H26	1.085388
C5	C6	1.508424
C5	C9	1.480417
C6	H27	1.085335
C6	C10	1.477402
C7	H30	1.091890
C7	H28	1.092077
C7	H29	1.089447
C8	H32	1.088350
C8	H31	1.092387
C8	H33	1.091934
C9	H34	1.086608
C9	C11	1.336604
C11	C13	1.497904
C11	C12	1.499455
C12	H35	1.093467
C12	H36	1.090045
C12	H37	1.093300
C13	H38	1.092891
C13	H40	1.093073
C13	H39	1.088069
C14	C15	1.482828
C14	H41	1.092185
C14	H42	1.091358
C15	C17	1.352476
C15	C16	1.432557
C16	H43	1.079064
C16	C18	1.352826
C17	H44	1.079319
C18	C19	1.484921
C19	H46	1.091461
C19	H45	1.093317
C19	C20	1.510570
C20	C21	1.393294
C20	C22	1.390064
C21	H47	1.084389
C21	C23	1.386346
C22	H48	1.083719
C22	C24	1.389888
C23	C25	1.389836
C23	H49	1.082680
C24	C25	1.386960
C24	H50	1.082761
C25	H51	1.082475

Solvation input


CPCM Dielectric	-0.02696219Eh
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	-1079.75544811	Eh
Nuclear Repulsion	2022.23412250	Eh
Electronic Energy	-3101.98957061	Eh
One Electron Energy	-5483.39469891	Eh
Two Electron Energy	2381.40512831	Eh
Potential Energy	-2154.61874726	Eh
Kinetic Energy	1074.86329916	Eh
Virial Ratio	2.00455142
Dispersion correction	-0.021296063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.67524	-26.21547	-0.54023
y	18.81626	-18.08450	0.73176
z	-10.87161	10.54124	-0.33038
μ [Debye]			2.45973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75544811	Eh
Final Single Point Energy	-1079.77674417
CPCM Dielectric	-0.02696219	Eh
Nuclear Repulsion	2022.2341225	Eh
Dispersion correction	-0.021296063	Eh

Report data

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