Hydroprene_CONF134_water

Title:	Hydroprene_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF134_water
O	3.411993	-0.526502	0.948118
O	3.162548	-1.482978	-1.053319
C	-4.205256	-0.198350	0.215589
C	-3.285238	0.957192	0.633179
C	-2.341006	1.455593	-0.462900
C	-1.123489	2.170512	0.109483
C	-0.198361	2.821069	-0.920043
C	-3.549519	-1.567501	0.489806
C	-5.539775	-0.137470	0.948487
C	0.946235	3.540472	-0.216262
C	0.355263	1.815716	-1.924254
C	-2.241615	-1.743242	-0.198878
C	-1.056004	-1.665769	0.415601
C	0.236769	-1.683940	-0.261304
C	0.250096	-2.035683	-1.714603
C	1.307816	-1.304854	0.470871
C	2.686557	-1.138988	0.010229
C	4.800437	-0.285312	0.677103
C	5.363727	0.517443	1.822215
H	-4.403460	-0.120253	-0.859844
H	-2.701788	0.642616	1.506536
H	-3.890391	1.800760	0.978721
H	-2.888283	2.128073	-1.132216
H	-2.014669	0.619690	-1.084627
H	-1.460005	2.940508	0.812852
H	-0.543529	1.453834	0.705595
H	-0.781298	3.567249	-1.473473
H	-4.238404	-2.352991	0.164027
H	-3.420690	-1.677997	1.570800
H	-6.071659	0.788141	0.723042
H	-6.189929	-0.969290	0.671173
H	-5.395358	-0.178733	2.030815
H	1.593778	4.055861	-0.928045
H	1.567352	2.833400	0.340100
H	0.577931	4.284523	0.492825
H	1.029635	2.300685	-2.632797
H	0.923697	1.029710	-1.419222
H	-0.431472	1.334505	-2.506430
H	-2.284838	-1.886198	-1.274585
H	-1.034141	-1.501303	1.489354
H	-0.303801	-2.958970	-1.887215
H	1.246977	-2.156844	-2.118409
H	-0.253790	-1.255574	-2.289917
H	1.139288	-1.040128	1.508565
H	4.908991	0.259683	-0.262488
H	5.324353	-1.238366	0.575622
H	4.870349	1.484955	1.915464
H	5.275232	-0.011832	2.770764
H	6.422477	0.700842	1.641344

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	1.435060
O1	C17	1.334553
O2	C17	1.214920
C3	C8	1.542647
C3	H20	1.096330
C3	C9	1.523741
C3	C4	1.534957
C4	H21	1.096414
C4	H22	1.094174
C4	C5	1.530153
C5	H24	1.091684
C5	C6	1.523509
C5	H23	1.095320
C6	H25	1.095840
C6	H26	1.097875
C6	C7	1.529382
C7	C10	1.524122
C7	C11	1.525016
C7	H27	1.096761
C8	H29	1.094237
C8	H28	1.094390
C8	C12	1.488551
C9	H32	1.092700
C9	H31	1.091571
C9	H30	1.091092
C10	H35	1.091817
C10	H34	1.093287
C10	H33	1.091592
C11	H37	1.093609
C11	H36	1.091790
C11	H38	1.090617
C12	H39	1.086025
C12	C13	1.337632
C13	H40	1.086496
C13	C14	1.459381
C14	C16	1.351639
C14	C15	1.495319
C15	H41	1.090438
C15	H42	1.082364
C15	H43	1.092455
C16	H44	1.084108
C16	C17	1.463089
C18	H45	1.091620
C18	H46	1.092290
C18	C19	1.507645
C19	H47	1.090044
C19	H49	1.089633
C19	H48	1.089820

Solvation input


CPCM Dielectric	-0.02073147Eh
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	-816.41268305	Eh
Nuclear Repulsion	1507.43115600	Eh
Electronic Energy	-2323.84383905	Eh
One Electron Energy	-4100.31373412	Eh
Two Electron Energy	1776.46989507	Eh
Potential Energy	-1628.87036632	Eh
Kinetic Energy	812.45768327	Eh
Virial Ratio	2.00486795
Dispersion correction	-0.023832366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54739	11.40250	-1.14488
y	13.81447	-13.35018	0.46429
z	0.08019	0.48443	0.56463
μ [Debye]			3.45266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41268305	Eh
Final Single Point Energy	-816.43651542
CPCM Dielectric	-0.02073147	Eh
Nuclear Repulsion	1507.431156	Eh
Dispersion correction	-0.023832366	Eh

Report data

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