Hydroprene_CONF935_water

Title:	Hydroprene_CONF935_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350499
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_CONF935_water
O	4.140700	-1.754543	1.154792
O	3.735929	-1.640653	-1.036143
C	-3.791934	-0.243818	0.158258
C	-3.065997	1.058868	0.488598
C	-3.659435	2.299231	-0.173810
C	-2.740270	3.524357	-0.105909
C	-1.845012	3.732144	-1.331255
C	-2.968810	-1.460752	0.610833
C	-5.188356	-0.290948	0.764559
C	-1.005977	4.993437	-1.160570
C	-0.948319	2.538504	-1.644146
C	-1.663460	-1.541375	-0.103028
C	-0.464550	-1.555360	0.489163
C	0.816324	-1.582603	-0.212383
C	0.781110	-1.513509	-1.705523
C	1.928224	-1.648188	0.553197
C	3.320831	-1.677429	0.104902
C	5.553416	-1.795006	0.902482
C	6.257811	-1.901711	2.230889
H	-3.890484	-0.305446	-0.933251
H	-2.019081	0.964939	0.193088
H	-3.053231	1.198470	1.576223
H	-4.617878	2.535362	0.294655
H	-3.890627	2.077279	-1.222121
H	-3.344458	4.427680	0.016880
H	-2.113170	3.463549	0.791845
H	-2.506075	3.881508	-2.193617
H	-3.545694	-2.367409	0.396933
H	-2.814073	-1.429419	1.693598
H	-5.142506	-0.232408	1.854702
H	-5.809413	0.535297	0.416349
H	-5.704130	-1.217153	0.504409
H	-0.313344	4.894537	-0.320893
H	-1.630621	5.868226	-0.969376
H	-0.412209	5.202080	-2.052544
H	-0.321142	2.746576	-2.513452
H	-0.283389	2.308979	-0.807576
H	-1.520819	1.637583	-1.871359
H	-1.729633	-1.563509	-1.187470
H	-0.416948	-1.534901	1.574306
H	0.266498	-0.603555	-2.021642
H	0.209958	-2.351192	-2.109232
H	1.762586	-1.523831	-2.160980
H	1.795906	-1.686216	1.628320
H	5.859659	-0.889920	0.373736
H	5.791680	-2.651975	0.269038
H	5.980794	-2.812036	2.762759
H	7.333662	-1.931752	2.060252
H	6.046756	-1.045116	2.871016

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	1.435641
O1	C17	1.334317
O2	C17	1.214760
C3	C4	1.527449
C3	H20	1.097680
C3	C8	1.537298
C3	C9	1.523094
C4	C5	1.526255
C4	H22	1.096622
C4	H21	1.091871
C5	H23	1.092625
C5	C6	1.533104
C5	H24	1.096206
C6	H26	1.096774
C6	H25	1.093669
C6	C7	1.531710
C7	C10	1.524458
C7	H27	1.096805
C7	C11	1.525364
C8	H29	1.094214
C8	H28	1.095708
C8	C12	1.489979
C9	H31	1.090707
C9	H30	1.092676
C9	H32	1.091584
C10	H33	1.092968
C10	H35	1.091655
C10	H34	1.091783
C11	H37	1.093006
C11	H36	1.091942
C11	H38	1.091348
C12	H39	1.086685
C12	C13	1.337262
C13	H40	1.086379
C13	C14	1.460667
C14	C16	1.351568
C14	C15	1.495153
C15	H41	1.092141
C15	H43	1.082055
C15	H42	1.091287
C16	C17	1.463276
C16	H44	1.083902
C18	C19	1.507390
C18	H46	1.091978
C18	H45	1.092034
C19	H47	1.090099
C19	H48	1.089713
C19	H49	1.089982

Solvation input


CPCM Dielectric	-0.02065316Eh
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	-816.41297084	Eh
Nuclear Repulsion	1423.55458499	Eh
Electronic Energy	-2239.96755583	Eh
One Electron Energy	-3932.47742980	Eh
Two Electron Energy	1692.50987397	Eh
Potential Energy	-1628.87159740	Eh
Kinetic Energy	812.45862656	Eh
Virial Ratio	2.00486713
Dispersion correction	-0.020462208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.83707	17.75907	-1.07800
y	16.59778	-16.52614	0.07164
z	-0.93171	1.58527	0.65356
μ [Debye]			3.20949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41297084	Eh
Final Single Point Energy	-816.43343305
CPCM Dielectric	-0.02065316	Eh
Nuclear Repulsion	1423.55458499	Eh
Dispersion correction	-0.020462208	Eh

Report data

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