Kinoprene_CONF600_water

Title:	Kinoprene_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349914
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_CONF600_water
O	3.858185	-2.709183	0.660939
O	3.782660	-0.476799	0.587313
C	-3.680227	-0.670399	-0.967962
C	-3.454512	0.806675	-1.306088
C	-4.058821	1.810602	-0.327315
C	-3.604707	3.246236	-0.587625
C	-2.138192	3.548629	-0.262217
C	-3.084790	-1.080617	0.393857
C	-5.151530	-1.060296	-1.028884
C	-1.765545	4.937742	-0.768007
C	-1.847018	3.439206	1.230809
C	-1.690208	-0.594373	0.583123
C	-0.597382	-1.363680	0.541106
C	0.770068	-0.865060	0.657661
C	0.955203	0.606855	0.848535
C	1.759746	-1.782871	0.580380
C	3.198147	-1.537888	0.614544
C	5.281255	-2.658437	0.675664
C	5.828611	-2.278141	-0.620190
C	6.292576	-1.988539	-1.689454
H	-3.147721	-1.249717	-1.730187
H	-2.378537	0.981337	-1.397008
H	-3.864624	0.997878	-2.303271
H	-5.149270	1.770822	-0.397420
H	-3.823046	1.532309	0.704147
H	-4.231142	3.933797	-0.008362
H	-3.790536	3.487490	-1.640304
H	-1.503534	2.823579	-0.784751
H	-3.123624	-2.169169	0.480802
H	-3.712228	-0.676481	1.195035
H	-5.583726	-0.816599	-2.001184
H	-5.283172	-2.132176	-0.869899
H	-5.737973	-0.543990	-0.266354
H	-2.376029	5.705986	-0.286232
H	-1.916326	5.026293	-1.845569
H	-0.719842	5.172528	-0.560871
H	-2.079962	2.451696	1.631279
H	-0.793229	3.632206	1.441483
H	-2.434721	4.167667	1.795773
H	-1.580153	0.473617	0.739479
H	-0.710528	-2.433629	0.389750
H	0.371134	0.949358	1.703999
H	0.582403	1.150684	-0.022207
H	1.986654	0.893835	1.009183
H	1.476048	-2.823245	0.471990
H	5.603780	-3.667303	0.931473
H	5.646234	-1.988364	1.457103
H	6.706028	-1.726593	-2.637967

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	1.424051
O1	C17	1.345264
O2	C17	1.211737
C3	C8	1.541874
C3	C4	1.532000
C3	C9	1.523307
C3	H21	1.095518
C4	H22	1.093844
C4	H23	1.095045
C4	C5	1.526779
C5	H25	1.094052
C5	H24	1.093424
C5	C6	1.528079
C6	H27	1.095842
C6	C7	1.532318
C6	H26	1.095768
C7	C10	1.524573
C7	C11	1.525084
C7	H28	1.096143
C8	H30	1.094939
C8	H29	1.092709
C8	C12	1.488998
C9	H31	1.091581
C9	H33	1.091760
C9	H32	1.091573
C10	H36	1.091570
C10	H34	1.093159
C10	H35	1.091657
C11	H37	1.090786
C11	H39	1.093268
C11	H38	1.091835
C12	C13	1.337112
C12	H40	1.084971
C13	C14	1.460180
C13	H41	1.086509
C14	C15	1.495741
C14	C16	1.351966
C15	H42	1.090992
C15	H44	1.082616
C15	H43	1.092209
C16	C17	1.459514
C16	H45	1.083795
C18	H47	1.092179
C18	H46	1.089620
C18	C19	1.457210
C19	C20	1.201024
C20	H48	1.067350

Solvation input


CPCM Dielectric	-0.02711170Eh
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	-853.23158734	Eh
Nuclear Repulsion	1492.93381480	Eh
Electronic Energy	-2346.16540214	Eh
One Electron Energy	-4120.12512093	Eh
Two Electron Energy	1773.95971879	Eh
Potential Energy	-1702.38460663	Eh
Kinetic Energy	849.15301929	Eh
Virial Ratio	2.00480310
Dispersion correction	-0.021675298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.54426	37.14455	-1.39971
y	22.92043	-23.38567	-0.46524
z	-2.60355	2.70292	0.09937
μ [Debye]			3.75766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23158734	Eh
Final Single Point Energy	-853.25326264
CPCM Dielectric	-0.0271117	Eh
Nuclear Repulsion	1492.9338148	Eh
Dispersion correction	-0.021675298	Eh

Report data

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