Hydroprene_CONF352_water

Title:	Hydroprene_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350598
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_CONF352_water
O	4.063667	-3.581549	0.902076
O	4.667383	-1.452967	0.576381
C	-2.796424	0.320574	0.508871
C	-2.455355	1.776363	0.833876
C	-2.638220	2.774307	-0.306055
C	-4.075279	2.870586	-0.806096
C	-4.336777	4.031941	-1.766056
C	-2.007310	-0.231208	-0.694957
C	-2.602168	-0.554776	1.740735
C	-3.539760	3.898999	-3.058684
C	-5.826049	4.145915	-2.069084
C	-0.530552	-0.101221	-0.535146
C	0.285068	-1.118523	-0.235999
C	1.726206	-1.007801	-0.023801
C	2.342538	0.345493	-0.181125
C	2.377824	-2.143376	0.312498
C	3.803842	-2.306653	0.599734
C	5.406505	-3.950218	1.248798
C	5.730573	-3.637991	2.692041
H	-3.853963	0.266391	0.230273
H	-1.422439	1.828933	1.194367
H	-3.078274	2.091124	1.678004
H	-1.964020	2.526939	-1.131477
H	-2.322054	3.760595	0.049000
H	-4.368107	1.935320	-1.297397
H	-4.738400	2.976912	0.060077
H	-4.021901	4.956118	-1.266435
H	-2.317437	0.300619	-1.599576
H	-2.278015	-1.280459	-0.837552
H	-3.223293	-0.206360	2.567897
H	-2.873069	-1.593147	1.540448
H	-1.565625	-0.544427	2.084165
H	-3.790882	2.969366	-3.576615
H	-2.463055	3.897449	-2.884093
H	-3.755265	4.723202	-3.741278
H	-6.410819	4.283913	-1.157560
H	-6.037227	4.991364	-2.726534
H	-6.195499	3.244362	-2.564375
H	-0.122253	0.897981	-0.651781
H	-0.140181	-2.112372	-0.125059
H	3.410682	0.355015	-0.007868
H	1.878834	1.050931	0.510589
H	2.156361	0.727343	-1.186252
H	1.791878	-3.051750	0.391712
H	6.118212	-3.478548	0.569926
H	5.448064	-5.024249	1.075441
H	5.031582	-4.126795	3.370864
H	6.729468	-4.011599	2.919209
H	5.723164	-2.568289	2.897663

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	1.335769
O1	C18	1.435042
O2	C17	1.214507
C3	C8	1.541547
C3	C4	1.530124
C3	C9	1.523634
C3	H20	1.094962
C4	H22	1.095287
C4	C5	1.526032
C4	H21	1.095278
C5	C6	1.524614
C5	H24	1.094892
C5	H23	1.094101
C6	H25	1.096288
C6	C7	1.529264
C6	H26	1.096034
C7	C11	1.524056
C7	H27	1.096755
C7	C10	1.524400
C8	C12	1.491057
C8	H28	1.094237
C8	H29	1.092951
C9	H31	1.091658
C9	H30	1.091507
C9	H32	1.092004
C10	H33	1.093404
C10	H35	1.091644
C10	H34	1.090769
C11	H36	1.091730
C11	H37	1.091614
C11	H38	1.092980
C12	H39	1.085687
C12	C13	1.337770
C13	C14	1.460879
C13	H40	1.086683
C14	C15	1.495333
C14	C16	1.351752
C15	H42	1.091390
C15	H41	1.082146
C15	H43	1.091216
C16	C17	1.463793
C16	H44	1.083859
C18	H46	1.088725
C18	C19	1.511773
C18	H45	1.090810
C19	H49	1.089311
C19	H48	1.090403
C19	H47	1.090100

Solvation input


CPCM Dielectric	-0.02023788Eh
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	-816.41382896	Eh
Nuclear Repulsion	1395.41775672	Eh
Electronic Energy	-2211.83158567	Eh
One Electron Energy	-3876.05376509	Eh
Two Electron Energy	1664.22217942	Eh
Potential Energy	-1628.86691165	Eh
Kinetic Energy	812.45308269	Eh
Virial Ratio	2.00487505
Dispersion correction	-0.020153190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.86723	25.62677	-1.24046
y	18.40337	-18.52261	-0.11924
z	-3.27439	3.28853	0.01414
μ [Debye]			3.16774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41382896	Eh
Final Single Point Energy	-816.43398215
CPCM Dielectric	-0.02023788	Eh
Nuclear Repulsion	1395.41775672	Eh
Dispersion correction	-0.020153190	Eh

Report data

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