Kinoprene_CONF266_water

Title:	Kinoprene_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349993
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_CONF266_water
O	3.635279	-2.675195	-0.227223
O	3.370036	-0.832299	1.007612
C	-3.912775	-0.453234	-0.973737
C	-3.934534	0.960170	-0.373510
C	-2.644537	1.751999	-0.570701
C	-2.662074	3.094738	0.148183
C	-1.447838	3.983896	-0.126316
C	-3.391765	-1.521301	0.008488
C	-5.299222	-0.864150	-1.454753
C	-1.623787	5.344861	0.537221
C	-0.144889	3.338656	0.333904
C	-2.064002	-1.204608	0.605969
C	-0.914703	-1.770599	0.220099
C	0.406858	-1.405805	0.718663
C	0.480518	-0.392015	1.814840
C	1.464658	-2.009643	0.131372
C	2.877068	-1.745089	0.381388
C	5.048432	-2.536911	-0.115971
C	5.554563	-1.423263	-0.908193
C	5.984419	-0.522285	-1.575745
H	-3.240778	-0.449018	-1.840078
H	-4.751765	1.528854	-0.828887
H	-4.179109	0.900050	0.693685
H	-1.787418	1.164705	-0.233964
H	-2.492125	1.914121	-1.643514
H	-2.741560	2.925606	1.229126
H	-3.568585	3.639559	-0.138707
H	-1.385310	4.141331	-1.209863
H	-3.344127	-2.480602	-0.512960
H	-4.126849	-1.627590	0.813675
H	-5.299062	-1.873830	-1.869687
H	-6.020631	-0.845038	-0.634194
H	-5.663731	-0.187881	-2.229580
H	-0.784006	6.007196	0.319102
H	-1.689504	5.245900	1.623743
H	-2.533586	5.842961	0.196502
H	0.069722	2.410140	-0.196722
H	0.703816	4.005713	0.170909
H	-0.180396	3.108697	1.402345
H	-2.057251	-0.445227	1.381373
H	-0.941578	-2.530613	-0.555988
H	0.174847	0.589048	1.444059
H	1.469407	-0.293375	2.245107
H	-0.211676	-0.654706	2.615017
H	1.264507	-2.760375	-0.624154
H	5.461139	-3.473421	-0.489352
H	5.356377	-2.433890	0.926607
H	6.365189	0.284796	-2.161141

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	1.424254
O1	C17	1.345507
O2	C17	1.211759
C3	C4	1.535727
C3	H21	1.096423
C3	C9	1.523963
C3	C8	1.541747
C4	C5	1.526424
C4	H22	1.094822
C4	H23	1.096511
C5	H25	1.095646
C5	H24	1.092227
C5	C6	1.523171
C6	C7	1.529811
C6	H26	1.096978
C6	H27	1.095855
C7	H28	1.096709
C7	C10	1.524292
C7	C11	1.525062
C8	H29	1.092902
C8	C12	1.490044
C8	H30	1.095432
C9	H31	1.091615
C9	H32	1.092755
C9	H33	1.091129
C10	H36	1.091754
C10	H35	1.092997
C10	H34	1.091557
C11	H39	1.093484
C11	H38	1.091711
C11	H37	1.090763
C12	H40	1.085337
C12	C13	1.337957
C13	C14	1.458823
C13	H41	1.086579
C14	C16	1.352210
C14	C15	1.494925
C15	H42	1.092428
C15	H43	1.082941
C15	H44	1.090148
C16	C17	1.458561
C16	H45	1.083734
C18	H47	1.091976
C18	C19	1.457394
C18	H46	1.089400
C19	C20	1.200901
C20	H48	1.067265

Solvation input


CPCM Dielectric	-0.02710150Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23125699	Eh
Nuclear Repulsion	1494.23829832	Eh
Electronic Energy	-2347.46955531	Eh
One Electron Energy	-4123.02171801	Eh
Two Electron Energy	1775.55216270	Eh
Potential Energy	-1702.38727523	Eh
Kinetic Energy	849.15601824	Eh
Virial Ratio	2.00479916
Dispersion correction	-0.020593269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88243	32.51458	-1.36785
y	22.20933	-22.67215	-0.46281
z	0.10300	-0.41254	-0.30954
μ [Debye]			3.75380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23125699	Eh
Final Single Point Energy	-853.25185026
CPCM Dielectric	-0.0271015	Eh
Nuclear Repulsion	1494.23829832	Eh
Dispersion correction	-0.020593269	Eh

Report data

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