Kinoprene_CONF315_water

Title:	Kinoprene_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349977
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_CONF315_water
O	3.326522	-1.435492	-0.858780
O	2.728873	-1.187062	1.278065
C	-4.427574	-0.162478	-0.492287
C	-3.535962	0.980222	-1.001106
C	-2.478422	1.519410	-0.037365
C	-1.491412	2.441638	-0.745060
C	-0.380874	3.007724	0.142678
C	-3.775399	-1.550789	-0.665517
C	-4.931785	0.066142	0.927968
C	0.593007	1.928096	0.606291
C	0.373336	4.112497	-0.589064
C	-2.518222	-1.729425	0.109769
C	-1.304075	-1.839777	-0.441338
C	-0.055625	-1.811382	0.310183
C	-0.135581	-1.886850	1.801742
C	1.081157	-1.654909	-0.405214
C	2.415010	-1.415620	0.130466
C	4.675906	-1.153588	-0.501775
C	4.867743	0.247741	-0.149680
C	5.040130	1.404017	0.124781
H	-5.307024	-0.185828	-1.143726
H	-3.044692	0.648971	-1.922950
H	-4.179691	1.814666	-1.297303
H	-2.963570	2.070268	0.774553
H	-1.939240	0.697816	0.435663
H	-2.048749	3.272928	-1.191691
H	-1.031238	1.903740	-1.583287
H	-0.849008	3.450418	1.030206
H	-3.581903	-1.719100	-1.727637
H	-4.502728	-2.305803	-0.348768
H	-4.125934	0.075607	1.663494
H	-5.454798	1.020899	1.008842
H	-5.633263	-0.716417	1.223036
H	1.382761	2.351821	1.229812
H	1.074085	1.446955	-0.249444
H	0.104096	1.149098	1.193071
H	0.852440	3.727257	-1.492684
H	-0.294180	4.922129	-0.890102
H	1.155397	4.545759	0.037224
H	-2.615660	-1.709411	1.190730
H	-1.215951	-1.840783	-1.524088
H	-0.830877	-2.669547	2.104191
H	-0.519515	-0.948143	2.208229
H	0.819828	-2.086553	2.271364
H	1.006632	-1.647114	-1.486291
H	5.266126	-1.397141	-1.384308
H	5.015148	-1.800973	0.309253
H	5.196550	2.430254	0.371247

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	1.345309
O1	C18	1.423994
O2	C17	1.211500
C3	H21	1.094692
C3	C8	1.543615
C3	C9	1.524343
C3	C4	1.536109
C4	H22	1.095842
C4	H23	1.094722
C4	C5	1.529023
C5	C6	1.524967
C5	H25	1.090637
C5	H24	1.094543
C6	H26	1.095968
C6	H27	1.097141
C6	C7	1.530303
C7	C10	1.526099
C7	C11	1.524730
C7	H28	1.096738
C8	H30	1.095164
C8	H29	1.092643
C8	C12	1.487775
C9	H31	1.091093
C9	H33	1.091575
C9	H32	1.091625
C10	H34	1.091802
C10	H36	1.090955
C10	H35	1.093259
C11	H37	1.092923
C11	H38	1.091653
C11	H39	1.091592
C12	H40	1.085528
C12	C13	1.337927
C13	H41	1.086331
C13	C14	1.457470
C14	C15	1.495606
C14	C16	1.352239
C15	H43	1.092615
C15	H44	1.083159
C15	H42	1.089737
C16	C17	1.457181
C16	H45	1.083671
C18	C19	1.457565
C18	H46	1.089285
C18	H47	1.091769
C19	C20	1.200841
C20	H48	1.066947

Solvation input


CPCM Dielectric	-0.02767177Eh
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	-853.22955153	Eh
Nuclear Repulsion	1574.69391075	Eh
Electronic Energy	-2427.92346227	Eh
One Electron Energy	-4284.33065601	Eh
Two Electron Energy	1856.40719373	Eh
Potential Energy	-1702.39781260	Eh
Kinetic Energy	849.16826107	Eh
Virial Ratio	2.00478267
Dispersion correction	-0.024095461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.09113	24.74935	-1.34178
y	14.99229	-15.18756	-0.19527
z	1.04843	-1.68340	-0.63497
μ [Debye]			3.80564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22955153	Eh
Final Single Point Energy	-853.25364699
CPCM Dielectric	-0.02767177	Eh
Nuclear Repulsion	1574.69391075	Eh
Dispersion correction	-0.024095461	Eh

Report data

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