Kinoprene_CONF256_water

Title:	Kinoprene_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349996
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_CONF256_water
O	4.126905	-3.481133	0.627024
O	4.939567	-1.467655	0.094309
C	-2.469186	1.107981	0.112006
C	-3.825371	1.459755	0.727227
C	-4.963321	1.714470	-0.257819
C	-4.691790	2.851294	-1.235654
C	-5.842517	3.160325	-2.195621
C	-1.447425	0.892975	1.239252
C	-2.550924	-0.114950	-0.791656
C	-7.084364	3.662235	-1.467123
C	-5.397795	4.176883	-3.241644
C	-0.050627	0.734797	0.747616
C	0.689723	-0.363832	0.931321
C	2.066214	-0.542130	0.479591
C	2.713718	0.596919	-0.239500
C	2.637373	-1.738912	0.742449
C	4.004123	-2.154129	0.442470
C	5.412309	-4.057282	0.416728
C	6.314327	-3.777281	1.526312
C	7.058182	-3.578467	2.447621
H	-2.123712	1.957787	-0.487751
H	-4.119895	0.648228	1.402103
H	-3.701838	2.346594	1.358198
H	-5.189238	0.801344	-0.817539
H	-5.861956	1.933283	0.325132
H	-3.804299	2.611948	-1.830481
H	-4.442394	3.761550	-0.676044
H	-6.104929	2.231465	-2.716520
H	-1.738634	0.024041	1.837205
H	-1.481314	1.762944	1.904809
H	-3.220279	0.048436	-1.637234
H	-1.575213	-0.376935	-1.203705
H	-2.920276	-0.983844	-0.240443
H	-7.483184	2.927843	-0.766430
H	-7.883615	3.901247	-2.171218
H	-6.862826	4.571381	-0.901704
H	-6.193711	4.390710	-3.957415
H	-5.115268	5.122931	-2.772842
H	-4.534343	3.819539	-3.805947
H	0.358695	1.583595	0.207053
H	0.251329	-1.199960	1.468999
H	2.789121	1.464986	0.417847
H	2.098351	0.900486	-1.087592
H	3.705254	0.366668	-0.608449
H	2.030422	-2.491293	1.232721
H	5.849338	-3.726107	-0.527137
H	5.241683	-5.130777	0.341166
H	7.724962	-3.379009	3.256807

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	1.345390
O1	C18	1.424232
O2	C17	1.211412
C3	C4	1.530189
C3	H21	1.096007
C3	C9	1.522776
C3	C8	1.536524
C4	H23	1.095385
C4	H22	1.095800
C4	C5	1.526475
C5	H24	1.094589
C5	H25	1.093278
C5	C6	1.523896
C6	H26	1.094873
C6	H27	1.097236
C6	C7	1.530101
C7	C11	1.524904
C7	C10	1.524732
C7	H28	1.096803
C8	H29	1.094256
C8	C12	1.489218
C8	H30	1.095883
C9	H33	1.093267
C9	H31	1.090749
C9	H32	1.091069
C10	H35	1.091640
C10	H36	1.093309
C10	H34	1.090578
C11	H38	1.092979
C11	H39	1.091642
C11	H37	1.091573
C12	C13	1.337479
C12	H40	1.086375
C13	H41	1.086461
C13	C14	1.459650
C14	C15	1.494586
C14	C16	1.351889
C15	H42	1.091481
C15	H43	1.090912
C15	H44	1.082720
C16	H45	1.083897
C16	C17	1.459588
C18	H47	1.089594
C18	H46	1.091583
C18	C19	1.457125
C19	C20	1.200690
C20	H48	1.067315

Solvation input


CPCM Dielectric	-0.02656006Eh
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	-853.23390014	Eh
Nuclear Repulsion	1409.21283866	Eh
Electronic Energy	-2262.44673880	Eh
One Electron Energy	-3952.82594373	Eh
Two Electron Energy	1690.37920493	Eh
Potential Energy	-1702.39260321	Eh
Kinetic Energy	849.15870307	Eh
Virial Ratio	2.00479910
Dispersion correction	-0.018749846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.92106	49.39248	-1.52858
y	28.02849	-27.89141	0.13708
z	-12.01736	12.00722	-0.01014
μ [Debye]			3.90102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23390014	Eh
Final Single Point Energy	-853.25264998
CPCM Dielectric	-0.02656006	Eh
Nuclear Repulsion	1409.21283866	Eh
Dispersion correction	-0.018749846	Eh

Report data

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