Kinoprene_CONF43_octanol

Title:	Kinoprene_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350163
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF43_octanol
O	3.363940	-0.180982	1.006744
O	3.168646	-1.474776	-0.802863
C	-4.420633	-0.331794	0.295982
C	-3.669079	0.980038	0.559790
C	-2.815807	1.474171	-0.606632
C	-1.809018	2.532950	-0.178733
C	-0.978654	3.135534	-1.312716
C	-3.579877	-1.559968	0.698724
C	-5.744710	-0.367462	1.050138
C	-0.106777	4.269365	-0.785717
C	-0.119562	2.088806	-2.014204
C	-2.271241	-1.660764	-0.005532
C	-1.087222	-1.444317	0.577848
C	0.204062	-1.462336	-0.102501
C	0.228930	-1.891709	-1.534098
C	1.269760	-1.032118	0.608339
C	2.657986	-0.947047	0.157770
C	4.751379	-0.017177	0.737933
C	5.519841	-1.206095	1.083691
C	6.168735	-2.167279	1.394813
H	-4.640216	-0.402222	-0.776183
H	-4.385263	1.765994	0.819564
H	-3.040665	0.854344	1.449549
H	-2.291509	0.633945	-1.065184
H	-3.472174	1.878771	-1.384948
H	-1.128718	2.096183	0.563582
H	-2.339950	3.340315	0.338627
H	-1.670810	3.557267	-2.051897
H	-4.164335	-2.461451	0.487086
H	-3.418614	-1.531034	1.780594
H	-5.587679	-0.262734	2.126673
H	-6.400741	0.445294	0.733883
H	-6.279493	-1.305191	0.885517
H	0.603621	3.904714	-0.039085
H	-0.706124	5.050992	-0.313843
H	0.470961	4.737291	-1.585374
H	0.483260	2.539479	-2.805147
H	0.568505	1.609592	-1.311878
H	-0.718799	1.303838	-2.477352
H	-2.318197	-1.894047	-1.065386
H	-1.065806	-1.196438	1.635381
H	-0.372642	-1.207161	-2.136305
H	-0.217601	-2.881024	-1.644587
H	1.225115	-1.921849	-1.957776
H	1.097095	-0.689728	1.622535
H	5.070279	0.820045	1.359595
H	4.926165	0.261109	-0.303405
H	6.742601	-3.025714	1.663208

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	C18	1.422701
O1	C17	1.343869
O2	C17	1.209168
C3	C8	1.541909
C3	H21	1.096683
C3	C9	1.524206
C3	C4	1.534709
C4	H23	1.096528
C4	H22	1.094591
C4	C5	1.527344
C5	C6	1.522411
C5	H24	1.091393
C5	H25	1.095580
C6	H27	1.096079
C6	H26	1.097545
C6	C7	1.529225
C7	H28	1.096963
C7	C10	1.524293
C7	C11	1.525046
C8	H30	1.094205
C8	H29	1.095013
C8	C12	1.489518
C9	H32	1.091314
C9	H31	1.092957
C9	H33	1.091984
C10	H35	1.092164
C10	H36	1.091873
C10	H34	1.093204
C11	H39	1.090764
C11	H37	1.091829
C11	H38	1.093775
C12	H40	1.086240
C12	C13	1.337566
C13	H41	1.086406
C13	C14	1.459662
C14	C16	1.351330
C14	C15	1.494808
C15	H44	1.082957
C15	H42	1.092313
C15	H43	1.091028
C16	H45	1.084268
C16	C17	1.461992
C18	H46	1.090459
C18	H47	1.091961
C18	C19	1.457261
C19	C20	1.200723
C20	H48	1.066897

Solvation input


CPCM Dielectric	-0.02220217Eh
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	-853.24401342	Eh
Nuclear Repulsion	1535.16050258	Eh
Electronic Energy	-2388.40451599	Eh
One Electron Energy	-4204.79626217	Eh
Two Electron Energy	1816.39174617	Eh
Potential Energy	-1702.39920824	Eh
Kinetic Energy	849.15519482	Eh
Virial Ratio	2.00481516
Dispersion correction	-0.022237248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.03877	29.65751	-1.38126
y	15.54069	-15.03133	0.50936
z	-5.61396	5.89831	0.28435
μ [Debye]			3.81116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24401342	Eh
Final Single Point Energy	-853.26625067
CPCM Dielectric	-0.02220217	Eh
Nuclear Repulsion	1535.16050258	Eh
Dispersion correction	-0.022237248	Eh

Report data

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