Hydroprene_CONF325_water

Title:	Hydroprene_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350608
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_CONF325_water
O	3.935437	-0.599363	0.498516
O	3.415880	-2.223540	-0.947834
C	-4.054067	-0.422682	-0.147522
C	-3.301836	0.601043	-1.002234
C	-2.630586	1.735648	-0.234700
C	-1.751763	2.588543	-1.143491
C	-0.914420	3.660181	-0.439178
C	-3.142516	-1.109759	0.885436
C	-5.265932	0.182132	0.549256
C	-1.778233	4.683166	0.289724
C	0.122377	3.053314	0.502022
C	-1.903246	-1.664253	0.273070
C	-0.668455	-1.252131	0.581380
C	0.561953	-1.723621	-0.046698
C	0.435576	-2.788979	-1.087208
C	1.710913	-1.135308	0.354991
C	3.068417	-1.405476	-0.120285
C	5.332878	-0.731572	0.200703
C	5.975125	-1.872188	0.957192
H	-4.414661	-1.200723	-0.829892
H	-3.997801	1.023022	-1.735008
H	-2.539861	0.077174	-1.589224
H	-2.021780	1.322809	0.573535
H	-3.389148	2.359555	0.246121
H	-1.072023	1.927212	-1.692314
H	-2.380794	3.069195	-1.900689
H	-0.367239	4.192796	-1.225002
H	-3.710745	-1.922629	1.349807
H	-2.884452	-0.411649	1.685830
H	-5.837805	-0.581092	1.080395
H	-4.973927	0.938585	1.280064
H	-5.937846	0.656956	-0.168200
H	-1.171678	5.501874	0.681521
H	-2.304826	4.238068	1.136380
H	-2.528488	5.118563	-0.373707
H	0.797066	3.819365	0.888840
H	-0.342003	2.569019	1.363523
H	0.732962	2.302695	-0.005547
H	-2.048708	-2.422448	-0.491264
H	-0.552633	-0.485318	1.342648
H	1.386548	-3.125712	-1.478033
H	-0.164803	-2.422630	-1.922135
H	-0.091847	-3.652568	-0.679408
H	1.640740	-0.367334	1.116918
H	5.768143	0.218509	0.507041
H	5.484753	-0.832554	-0.874929
H	7.045959	-1.875099	0.750703
H	5.845354	-1.757131	2.033435
H	5.578920	-2.842976	0.661805

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	1.434926
O1	C17	1.335836
O2	C17	1.214412
C3	C4	1.531142
C3	H20	1.095904
C3	C9	1.523127
C3	C8	1.539481
C4	H22	1.095263
C4	C5	1.525455
C4	H21	1.095167
C5	H23	1.092852
C5	H24	1.093556
C5	C6	1.525012
C6	C7	1.531538
C6	H26	1.095470
C6	H25	1.095724
C7	C11	1.526137
C7	H27	1.095721
C7	C10	1.524457
C8	C12	1.489378
C8	H28	1.095117
C8	H29	1.092971
C9	H31	1.091590
C9	H30	1.091631
C9	H32	1.091636
C10	H33	1.091649
C10	H34	1.091897
C10	H35	1.092059
C11	H36	1.091635
C11	H37	1.091959
C11	H38	1.092643
C12	H39	1.086382
C12	C13	1.337762
C13	C14	1.459688
C13	H40	1.086713
C14	C16	1.351878
C14	C15	1.494530
C15	H41	1.081888
C15	H42	1.091682
C15	H43	1.090991
C16	H44	1.084085
C16	C17	1.463453
C18	H46	1.090985
C18	H45	1.089014
C18	C19	1.511874
C19	H48	1.090127
C19	H47	1.090565
C19	H49	1.089340

Solvation input


CPCM Dielectric	-0.02019819Eh
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	-816.41289421	Eh
Nuclear Repulsion	1459.54539547	Eh
Electronic Energy	-2275.95828968	Eh
One Electron Energy	-4004.53878387	Eh
Two Electron Energy	1728.58049419	Eh
Potential Energy	-1628.87592983	Eh
Kinetic Energy	812.46303562	Eh
Virial Ratio	2.00486159
Dispersion correction	-0.021731222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25359	16.27718	-0.97640
y	14.52427	-14.02892	0.49535
z	1.72178	-1.21261	0.50916
μ [Debye]			3.06914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41289421	Eh
Final Single Point Energy	-816.43462544
CPCM Dielectric	-0.02019819	Eh
Nuclear Repulsion	1459.54539547	Eh
Dispersion correction	-0.021731222	Eh

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