Kinoprene_CONF440_water

Title:	Kinoprene_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349942
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_CONF440_water
O	4.984150	-1.784492	0.148232
O	3.720739	-3.513864	0.783801
C	-2.802469	0.510883	0.352657
C	-3.866824	1.557038	0.005896
C	-3.365758	2.992778	-0.111388
C	-4.486897	4.013583	-0.294874
C	-5.365424	3.830553	-1.534521
C	-1.737553	0.402750	-0.750349
C	-2.167743	0.755861	1.717336
C	-6.460088	4.890719	-1.559034
C	-4.552358	3.873438	-2.823103
C	-0.826017	-0.756138	-0.540088
C	0.498414	-0.655600	-0.383505
C	1.403329	-1.770225	-0.121884
C	0.813659	-3.142229	-0.048521
C	2.711855	-1.465675	0.026815
C	3.798007	-2.383012	0.356882
C	6.154914	-2.534273	0.459204
C	6.357040	-2.660179	1.896587
C	6.538563	-2.755728	3.079461
H	-3.318726	-0.455185	0.397820
H	-4.347643	1.258581	-0.930925
H	-4.649437	1.518188	0.771673
H	-2.811177	3.262894	0.791617
H	-2.650261	3.075552	-0.934310
H	-4.048508	5.017555	-0.327062
H	-5.127859	3.993991	0.593582
H	-5.854293	2.851858	-1.474302
H	-1.157181	1.326919	-0.813110
H	-2.249049	0.279491	-1.711953
H	-1.536974	1.646846	1.720661
H	-2.931454	0.887834	2.486149
H	-1.541054	-0.083179	2.023618
H	-7.128342	4.756186	-2.411633
H	-6.033354	5.894443	-1.630474
H	-7.070739	4.856565	-0.654504
H	-4.009764	4.818309	-2.912509
H	-3.819489	3.066600	-2.876529
H	-5.197644	3.781920	-3.698734
H	-1.306088	-1.729855	-0.495511
H	0.954333	0.329484	-0.427448
H	0.135070	-3.218414	0.803424
H	1.555279	-3.926214	0.041267
H	0.218832	-3.340349	-0.941265
H	3.009728	-0.431693	-0.103680
H	6.981298	-1.979327	0.016538
H	6.132204	-3.519580	-0.009925
H	6.705227	-2.843269	4.130225

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	1.424627
O1	C17	1.344878
O2	C17	1.211221
C3	C8	1.536997
C3	C4	1.532167
C3	C9	1.524874
C3	H21	1.096288
C4	H23	1.095631
C4	C5	1.525179
C4	H22	1.094485
C5	H24	1.093591
C5	H25	1.093612
C5	C6	1.527306
C6	H27	1.095705
C6	H26	1.095984
C6	C7	1.530371
C7	C10	1.524087
C7	C11	1.524257
C7	H28	1.095656
C8	C12	1.489338
C8	H29	1.093096
C8	H30	1.096131
C9	H32	1.091671
C9	H31	1.091666
C9	H33	1.091117
C10	H36	1.091895
C10	H35	1.093008
C10	H34	1.091599
C11	H39	1.091558
C11	H37	1.093244
C11	H38	1.091301
C12	C13	1.337439
C12	H40	1.086545
C13	C14	1.459351
C13	H41	1.086363
C14	C16	1.351704
C14	C15	1.495155
C15	H43	1.082910
C15	H44	1.090900
C15	H42	1.091832
C16	H45	1.083917
C16	C17	1.459513
C18	H46	1.089417
C18	C19	1.456975
C18	H47	1.091525
C19	C20	1.200530
C20	H48	1.067495

Solvation input


CPCM Dielectric	-0.02699106Eh
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	-853.23278643	Eh
Nuclear Repulsion	1421.76209921	Eh
Electronic Energy	-2274.99488564	Eh
One Electron Energy	-3977.95796652	Eh
Two Electron Energy	1702.96308087	Eh
Potential Energy	-1702.39341738	Eh
Kinetic Energy	849.16063095	Eh
Virial Ratio	2.00479551
Dispersion correction	-0.019269511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.75400	46.77828	-0.97573
y	28.80202	-27.91391	0.88811
z	-8.31804	7.69512	-0.62293
μ [Debye]			3.70860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23278643	Eh
Final Single Point Energy	-853.25205595
CPCM Dielectric	-0.02699106	Eh
Nuclear Repulsion	1421.76209921	Eh
Dispersion correction	-0.019269511	Eh

Report data

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