Hydroprene_CONF313_water

Title:	Hydroprene_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350612
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_CONF313_water
O	3.962327	-2.840358	1.447619
O	4.195222	-0.909843	0.340882
C	-3.487082	-0.266152	0.580433
C	-3.378162	1.232628	0.298022
C	-3.828555	1.651584	-1.096321
C	-3.881475	3.164173	-1.292484
C	-2.548125	3.903055	-1.153440
C	-2.674837	-1.129078	-0.406229
C	-3.091890	-0.566549	2.020797
C	-1.511502	3.405867	-2.154662
C	-2.765525	5.403239	-1.312747
C	-1.238552	-0.737394	-0.483613
C	-0.239681	-1.445240	0.054787
C	1.171993	-1.072179	0.026109
C	1.532410	0.204377	-0.663951
C	2.029873	-1.920092	0.635687
C	3.482893	-1.798659	0.761974
C	5.374969	-2.926466	1.681840
C	6.117571	-3.499882	0.496494
H	-4.535670	-0.557040	0.450949
H	-2.347056	1.556454	0.475701
H	-3.985776	1.764527	1.038486
H	-4.827471	1.243478	-1.281914
H	-3.180848	1.203186	-1.855083
H	-4.291947	3.379239	-2.285653
H	-4.593372	3.586022	-0.574400
H	-2.155662	3.730512	-0.145206
H	-3.118889	-1.048000	-1.402333
H	-2.761429	-2.177051	-0.107941
H	-3.183733	-1.630178	2.248941
H	-2.059901	-0.273105	2.224300
H	-3.729126	-0.023930	2.721297
H	-1.874720	3.513614	-3.180160
H	-1.258286	2.354763	-2.003383
H	-0.582957	3.974219	-2.073759
H	-3.154748	5.639993	-2.306216
H	-3.480304	5.783835	-0.580408
H	-1.834802	5.958622	-1.182991
H	-1.021607	0.192732	-1.000969
H	-0.477258	-2.375223	0.564246
H	2.592037	0.423490	-0.638549
H	1.000094	1.040645	-0.207030
H	1.216309	0.168557	-1.707983
H	1.611245	-2.807583	1.095904
H	5.468747	-3.586332	2.543041
H	5.774078	-1.952126	1.967047
H	7.167775	-3.622923	0.762586
H	5.728398	-4.480129	0.221107
H	6.070953	-2.849672	-0.376088

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	1.434514
O1	C17	1.336077
O2	C17	1.214383
C3	H20	1.095864
C3	C9	1.523504
C3	C4	1.529039
C3	C8	1.542039
C4	H21	1.095268
C4	C5	1.523998
C4	H22	1.095627
C5	C6	1.526174
C5	H23	1.094910
C5	H24	1.093757
C6	C7	1.530719
C6	H25	1.095959
C6	H26	1.095627
C7	H27	1.095598
C7	C11	1.524203
C7	C10	1.524542
C8	H28	1.093608
C8	H29	1.093033
C8	C12	1.490745
C9	H30	1.091692
C9	H31	1.092028
C9	H32	1.091424
C10	H34	1.091707
C10	H35	1.091680
C10	H33	1.093244
C11	H38	1.091573
C11	H36	1.092944
C11	H37	1.091825
C12	C13	1.337409
C12	H39	1.086212
C13	C14	1.460418
C13	H40	1.086674
C14	C15	1.495219
C14	C16	1.351481
C15	H41	1.082342
C15	H42	1.091550
C15	H43	1.091424
C16	C17	1.463544
C16	H44	1.083831
C18	H46	1.090857
C18	H45	1.088983
C18	C19	1.511724
C19	H47	1.090354
C19	H48	1.090036
C19	H49	1.089195

Solvation input


CPCM Dielectric	-0.02058075Eh
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	-816.41403014	Eh
Nuclear Repulsion	1422.08615845	Eh
Electronic Energy	-2238.50018859	Eh
One Electron Energy	-3929.35687218	Eh
Two Electron Energy	1690.85668359	Eh
Potential Energy	-1628.86868824	Eh
Kinetic Energy	812.45465810	Eh
Virial Ratio	2.00487335
Dispersion correction	-0.021052887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48131	19.27489	-1.20642
y	16.78984	-17.21965	-0.42981
z	-5.93538	6.05435	0.11897
μ [Debye]			3.26930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41403014	Eh
Final Single Point Energy	-816.43508303
CPCM Dielectric	-0.02058075	Eh
Nuclear Repulsion	1422.08615845	Eh
Dispersion correction	-0.021052887	Eh

Report data

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