Resmethrin_RR_CONF422_octanol

Title:	Resmethrin_RR_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405236
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_CONF422_octanol
O	1.724991	-2.260094	-0.181545
O	0.946097	-1.027798	-1.875854
O	-2.757952	-2.489374	-0.116375
C	2.165982	1.229585	0.018934
C	2.949386	1.075066	-1.250866
C	2.637843	-0.146952	-0.427171
C	2.857978	1.797101	1.232850
C	0.708896	1.609286	-0.064951
C	4.353948	1.539939	-1.369676
C	1.682310	-1.156224	-0.926836
C	4.732792	2.695252	-1.922907
C	6.178281	3.079644	-2.010707
C	3.774191	3.697268	-2.489266
C	0.790617	-3.308252	-0.474005
C	-0.586700	-2.936947	-0.058802
C	-1.011688	-2.514085	1.242205
C	-1.692051	-2.894989	-0.836171
C	-2.336052	-2.250974	1.148358
C	-3.326176	-1.702314	2.105975
C	-3.790199	-0.304849	1.755291
C	-5.088386	0.098216	2.054206
C	-2.927593	0.614473	1.164430
C	-5.512770	1.390899	1.776609
C	-3.348821	1.906053	0.882832
C	-4.644048	2.300499	1.189299
H	2.350362	1.169180	-2.152144
H	3.449975	-0.554513	0.166388
H	2.339768	1.499374	2.146664
H	2.860612	2.888890	1.195857
H	3.893722	1.469502	1.319219
H	0.222605	1.258523	-0.973066
H	0.610713	2.696795	-0.042418
H	0.155647	1.215441	0.790137
H	5.123089	0.883989	-0.971542
H	6.834158	2.319867	-1.585410
H	6.480958	3.242155	-3.048690
H	6.367005	4.019661	-1.485134
H	2.730598	3.402916	-2.390419
H	3.892564	4.663440	-1.991498
H	3.974133	3.873311	-3.549566
H	1.157866	-4.159552	0.098844
H	0.825123	-3.578546	-1.531206
H	-0.403095	-2.406226	2.126782
H	-1.861952	-3.119778	-1.877895
H	-2.861937	-1.696185	3.095549
H	-4.193424	-2.364153	2.182263
H	-5.776121	-0.605507	2.509045
H	-1.914200	0.322465	0.915901
H	-6.526140	1.686325	2.017613
H	-2.661176	2.603231	0.419704
H	-4.975272	3.307098	0.968065

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	1.434302
O1	C10	1.332595
O2	C10	1.207948
O3	C17	1.348620
O3	C18	1.354394
C4	C6	1.522011
C4	C5	1.499997
C4	C7	1.508153
C4	C8	1.508081
C5	C6	1.506274
C5	H26	1.086273
C5	C9	1.484256
C6	H27	1.085346
C6	C10	1.476935
C7	H28	1.091897
C7	H29	1.092419
C7	H30	1.089746
C8	H31	1.088203
C8	H32	1.092165
C8	H33	1.091959
C9	C11	1.335790
C9	H34	1.086443
C11	C12	1.498301
C11	C13	1.497903
C12	H36	1.093358
C12	H37	1.093378
C12	H35	1.090098
C13	H40	1.093254
C13	H39	1.093286
C13	H38	1.088807
C14	H42	1.091752
C14	H41	1.089835
C14	C15	1.485686
C15	C17	1.351985
C15	C16	1.432497
C16	C18	1.353505
C16	H43	1.079118
C17	H44	1.079160
C18	C19	1.482701
C19	C20	1.513673
C19	H45	1.093075
C19	H46	1.093604
C20	C21	1.391798
C20	C22	1.392250
C21	C23	1.388593
C21	H47	1.084013
C22	H48	1.083513
C22	C24	1.387411
C23	H49	1.082718
C23	C25	1.388158
C24	H50	1.083236
C24	C25	1.388208
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02620013Eh
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	-1079.75318823	Eh
Nuclear Repulsion	2123.87064337	Eh
Electronic Energy	-3203.62383160	Eh
One Electron Energy	-5687.01345139	Eh
Two Electron Energy	2483.38961980	Eh
Potential Energy	-2154.62279061	Eh
Kinetic Energy	1074.86960239	Eh
Virial Ratio	2.00454342
Dispersion correction	-0.024666768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46258	-19.86970	0.59288
y	22.34516	-22.19920	0.14596
z	-1.32222	2.40474	1.08252
μ [Debye]			3.15907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75318823	Eh
Final Single Point Energy	-1079.77785499
CPCM Dielectric	-0.02620013	Eh
Nuclear Repulsion	2123.87064337	Eh
Dispersion correction	-0.024666768	Eh

Report data

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