Kinoprene_CONF165_water

Title:	Kinoprene_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350031
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_CONF165_water
O	3.990035	-2.736908	1.587085
O	3.911845	-2.020196	-0.527907
C	-3.470522	0.178400	0.104191
C	-2.611914	1.295294	0.699720
C	-3.022286	2.714981	0.318806
C	-2.926331	2.991224	-1.178058
C	-3.061764	4.464448	-1.562817
C	-2.872296	-1.199499	0.430487
C	-4.910946	0.248021	0.594421
C	-2.827166	4.645164	-3.057857
C	-4.417868	5.036437	-1.165385
C	-1.526421	-1.401258	-0.175936
C	-0.418651	-1.688863	0.516743
C	0.915477	-1.851170	-0.053610
C	1.059107	-1.712397	-1.535197
C	1.917332	-2.113320	0.815867
C	3.335585	-2.269021	0.508623
C	5.395378	-2.933023	1.464919
C	6.127728	-1.673259	1.451208
C	6.734277	-0.637441	1.470480
H	-3.475531	0.278924	-0.987378
H	-2.624310	1.195527	1.791235
H	-1.569987	1.149740	0.396486
H	-4.032438	2.926015	0.679590
H	-2.365840	3.412650	0.849409
H	-3.689227	2.418025	-1.717532
H	-1.959819	2.622319	-1.540567
H	-2.285219	5.024454	-1.027420
H	-3.548466	-1.967370	0.038183
H	-2.827062	-1.340171	1.514741
H	-4.959536	0.162843	1.682938
H	-5.391915	1.186691	0.316444
H	-5.511438	-0.560009	0.172773
H	-1.848794	4.265168	-3.358375
H	-2.874399	5.696904	-3.346458
H	-3.581256	4.110726	-3.641293
H	-4.515426	6.077093	-1.480760
H	-5.230377	4.473756	-1.632919
H	-4.577610	5.009572	-0.086818
H	-1.477692	-1.285631	-1.255291
H	-0.493229	-1.792992	1.595625
H	0.825775	-0.690852	-1.842184
H	0.345715	-2.362551	-2.043327
H	2.051101	-1.953026	-1.896634
H	1.661006	-2.222421	1.863287
H	5.638935	-3.525962	0.580737
H	5.682969	-3.515808	2.339575
H	7.273788	0.283381	1.486521

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	1.424210
O1	C17	1.345475
O2	C17	1.211769
C3	C8	1.537189
C3	H21	1.096199
C3	C9	1.523153
C3	C4	1.529482
C4	C5	1.526110
C4	H22	1.096135
C4	H23	1.094874
C5	H24	1.093210
C5	H25	1.095081
C5	C6	1.525162
C6	C7	1.528650
C6	H26	1.096175
C6	H27	1.096198
C7	H28	1.096941
C7	C10	1.524086
C7	C11	1.524514
C8	H30	1.094277
C8	H29	1.095780
C8	C12	1.489911
C9	H31	1.092925
C9	H32	1.090735
C9	H33	1.091462
C10	H35	1.091640
C10	H36	1.093011
C10	H34	1.091751
C11	H37	1.091762
C11	H39	1.090663
C11	H38	1.093329
C12	C13	1.337787
C12	H40	1.086624
C13	H41	1.086458
C13	C14	1.459981
C14	C16	1.352193
C14	C15	1.494987
C15	H42	1.091897
C15	H44	1.082862
C15	H43	1.090791
C16	H45	1.083833
C16	C17	1.459480
C18	H46	1.092096
C18	H47	1.089665
C18	C19	1.457234
C19	C20	1.200497
C20	H48	1.067353

Solvation input


CPCM Dielectric	-0.02671690Eh
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	-853.23399128	Eh
Nuclear Repulsion	1442.81552825	Eh
Electronic Energy	-2296.04951953	Eh
One Electron Energy	-4020.14218792	Eh
Two Electron Energy	1724.09266839	Eh
Potential Energy	-1702.38808327	Eh
Kinetic Energy	849.15409199	Eh
Virial Ratio	2.00480466
Dispersion correction	-0.019112556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.59619	41.20389	-1.39229
y	26.98234	-27.08268	-0.10034
z	-10.07823	10.50697	0.42874
μ [Debye]			3.71169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23399128	Eh
Final Single Point Energy	-853.25310384
CPCM Dielectric	-0.0267169	Eh
Nuclear Repulsion	1442.81552825	Eh
Dispersion correction	-0.019112556	Eh

Report data

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