Kinoprene_CONF339_water

Title:	Kinoprene_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349974
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_CONF339_water
O	3.528317	-1.782679	-0.710118
O	2.929010	-1.120686	1.337879
C	-4.453573	-0.316457	-0.581015
C	-3.732247	0.946753	-1.071889
C	-2.747331	1.592803	-0.099230
C	-1.929043	2.698575	-0.757697
C	-0.839479	3.302336	0.131354
C	-3.601074	-1.593224	-0.727909
C	-5.024282	-0.162610	0.824102
C	0.265793	2.295526	0.438306
C	-0.250865	4.548017	-0.520645
C	-2.359960	-1.621398	0.094754
C	-1.124735	-1.714785	-0.412086
C	0.104430	-1.645262	0.369951
C	-0.020820	-1.572480	1.858145
C	1.266677	-1.631408	-0.321652
C	2.610207	-1.479405	0.225516
C	4.898856	-1.663568	-0.340308
C	5.317065	-0.273709	-0.210031
C	5.667891	0.871926	-0.131220
H	-5.301929	-0.470419	-1.255492
H	-3.208552	0.704913	-2.003659
H	-4.486738	1.692363	-1.343316
H	-3.288139	2.011238	0.755014
H	-2.077749	0.835854	0.311325
H	-2.608052	3.493743	-1.085046
H	-1.458745	2.311681	-1.670122
H	-1.301213	3.602220	1.079815
H	-3.346248	-1.733101	-1.781510
H	-4.228352	-2.444535	-0.439372
H	-5.679136	0.708552	0.886519
H	-5.615734	-1.037211	1.101586
H	-4.248971	-0.040346	1.581842
H	1.048467	2.743409	1.053602
H	0.735640	1.940518	-0.483021
H	-0.103715	1.421640	0.976991
H	-1.016204	5.305295	-0.700670
H	0.520588	5.001256	0.104730
H	0.207383	4.307434	-1.483435
H	-2.493788	-1.542231	1.169216
H	-1.005616	-1.786949	-1.489553
H	-0.701702	-2.344589	2.217063
H	-0.450024	-0.612388	2.153702
H	0.923248	-1.690970	2.375713
H	1.216840	-1.736744	-1.399101
H	5.457775	-2.143223	-1.143225
H	5.110212	-2.211875	0.580228
H	5.978894	1.890147	-0.058669

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	C17	1.345478
O1	C18	1.424543
O2	C17	1.211473
C3	C8	1.542228
C3	H21	1.094683
C3	C9	1.524379
C3	C4	1.535242
C4	H22	1.095873
C4	H23	1.094926
C4	C5	1.527582
C5	H25	1.090810
C5	H24	1.094209
C5	C6	1.525092
C6	C7	1.530388
C6	H26	1.095675
C6	H27	1.096990
C7	C10	1.526274
C7	C11	1.524234
C7	H28	1.096680
C8	H29	1.092967
C8	H30	1.096112
C8	C12	1.489272
C9	H33	1.090975
C9	H32	1.091668
C9	H31	1.091629
C10	H34	1.091681
C10	H36	1.091052
C10	H35	1.093449
C11	H39	1.093086
C11	H38	1.091631
C11	H37	1.091615
C12	C13	1.338428
C12	H40	1.085655
C13	H41	1.086431
C13	C14	1.458514
C14	C15	1.495228
C14	C16	1.352525
C15	H42	1.090218
C15	H44	1.083135
C15	H43	1.092404
C16	C17	1.458619
C16	H45	1.083732
C18	H46	1.089557
C18	H47	1.092107
C18	C19	1.457250
C19	C20	1.200737
C20	H48	1.067127

Solvation input


CPCM Dielectric	-0.02761828Eh
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	-853.23005715	Eh
Nuclear Repulsion	1541.70958747	Eh
Electronic Energy	-2394.93964462	Eh
One Electron Energy	-4218.24951005	Eh
Two Electron Energy	1823.30986543	Eh
Potential Energy	-1702.38319575	Eh
Kinetic Energy	849.15313860	Eh
Virial Ratio	2.00480116
Dispersion correction	-0.022453981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.39702	28.01600	-1.38102
y	16.73523	-17.12700	-0.39177
z	0.47047	-1.08153	-0.61107
μ [Debye]			3.96562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23005715	Eh
Final Single Point Energy	-853.25251114
CPCM Dielectric	-0.02761828	Eh
Nuclear Repulsion	1541.70958747	Eh
Dispersion correction	-0.022453981	Eh

Report data

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