Kinoprene_CONF131_water

Title:	Kinoprene_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350050
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_CONF131_water
O	3.604818	-0.162294	0.345195
O	3.249586	-2.211103	-0.471210
C	-4.351737	-0.523209	0.060862
C	-3.670497	0.433507	-0.922086
C	-3.004506	1.658336	-0.304039
C	-2.192893	2.440217	-1.330689
C	-1.434855	3.646650	-0.774955
C	-3.380428	-1.081104	1.116318
C	-5.550544	0.112158	0.754440
C	-0.354691	3.234125	0.220712
C	-0.817961	4.453694	-1.911996
C	-2.136162	-1.649940	0.526833
C	-0.918113	-1.142528	0.747765
C	0.330416	-1.635836	0.178194
C	0.268438	-2.852077	-0.688093
C	1.443490	-0.925360	0.469245
C	2.812031	-1.208716	0.049621
C	4.990428	-0.290901	0.044318
C	5.663406	-1.209397	0.953972
C	6.232068	-1.946197	1.712562
H	-4.717115	-1.372173	-0.527792
H	-2.915919	-0.123389	-1.487849
H	-4.410912	0.759350	-1.660275
H	-3.757075	2.316527	0.141896
H	-2.351320	1.347861	0.514798
H	-2.863143	2.777524	-2.129113
H	-1.472022	1.764682	-1.807769
H	-2.153808	4.290158	-0.253699
H	-3.903088	-1.865344	1.674099
H	-3.125319	-0.302729	1.840088
H	-6.268206	0.500450	0.029450
H	-6.074406	-0.613374	1.379735
H	-5.250990	0.940215	1.399793
H	0.365068	2.555632	-0.245781
H	-0.763440	2.726682	1.095601
H	0.200159	4.101951	0.582420
H	-0.293625	5.335502	-1.538904
H	-0.094039	3.853598	-2.469248
H	-1.575922	4.796075	-2.619037
H	-2.262027	-2.505799	-0.130560
H	-0.831808	-0.278247	1.400813
H	1.226933	-3.133745	-1.105589
H	-0.425941	-2.686280	-1.513360
H	-0.118531	-3.699952	-0.120069
H	1.330006	-0.036295	1.078940
H	5.405827	0.710089	0.155810
H	5.145444	-0.598109	-0.991978
H	6.725418	-2.602970	2.393981

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	1.423721
O1	C17	1.345687
O2	C17	1.211404
C3	C4	1.531529
C3	H21	1.095789
C3	C9	1.523772
C3	C8	1.539050
C4	H22	1.095267
C4	H23	1.095131
C4	C5	1.525035
C5	H25	1.092493
C5	H24	1.094730
C5	C6	1.524488
C6	C7	1.529360
C6	H27	1.097091
C6	H26	1.095670
C7	H28	1.096679
C7	C11	1.524710
C7	C10	1.525872
C8	H29	1.095137
C8	H30	1.093065
C8	C12	1.489720
C9	H31	1.091522
C9	H32	1.091706
C9	H33	1.091738
C10	H36	1.091702
C10	H35	1.090873
C10	H34	1.093628
C11	H38	1.093027
C11	H37	1.091655
C11	H39	1.091621
C12	C13	1.337879
C12	H40	1.086509
C13	H41	1.086693
C13	C14	1.458283
C14	C16	1.352191
C14	C15	1.494502
C15	H42	1.082752
C15	H43	1.091200
C15	H44	1.091462
C16	C17	1.459205
C16	H45	1.083994
C18	H47	1.091932
C18	H46	1.089481
C18	C19	1.457397
C19	C20	1.200712
C20	H48	1.067275

Solvation input


CPCM Dielectric	-0.02674464Eh
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	-853.23293597	Eh
Nuclear Repulsion	1510.56141876	Eh
Electronic Energy	-2363.79435474	Eh
One Electron Energy	-4155.63644142	Eh
Two Electron Energy	1791.84208668	Eh
Potential Energy	-1702.39373486	Eh
Kinetic Energy	849.16079889	Eh
Virial Ratio	2.00479548
Dispersion correction	-0.021006263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.06645	31.62367	-1.44278
y	17.81589	-17.16292	0.65297
z	-4.98052	5.16541	0.18489
μ [Debye]			4.05269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23293597	Eh
Final Single Point Energy	-853.25394224
CPCM Dielectric	-0.02674464	Eh
Nuclear Repulsion	1510.56141876	Eh
Dispersion correction	-0.021006263	Eh

Report data

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