Hydroprene_CONF1027_water

Title:	Hydroprene_CONF1027_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350708
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_CONF1027_water
O	4.413724	-3.456080	0.277820
O	4.745823	-1.277354	0.634207
C	-2.821700	-0.047853	-0.490675
C	-2.832060	1.474110	-0.333900
C	-3.304433	2.224903	-1.574579
C	-3.122823	3.737506	-1.479451
C	-3.892884	4.435645	-0.355988
C	-2.138330	-0.740475	0.701813
C	-4.230731	-0.605717	-0.657254
C	-3.569137	5.925439	-0.351758
C	-5.396582	4.216244	-0.473091
C	-0.679830	-0.447151	0.805678
C	0.274875	-1.368617	0.635937
C	1.712688	-1.117858	0.693977
C	2.158712	0.282536	0.966277
C	2.519363	-2.183126	0.492741
C	3.982706	-2.210763	0.486039
C	5.829664	-3.685504	0.232714
C	6.047852	-5.154181	-0.029065
H	-2.246185	-0.296060	-1.390703
H	-1.824679	1.827582	-0.091208
H	-3.457954	1.731730	0.527936
H	-4.350370	1.990424	-1.788668
H	-2.736465	1.864956	-2.438783
H	-2.055766	3.956595	-1.361165
H	-3.418842	4.190312	-2.432778
H	-3.563946	4.021114	0.603408
H	-2.284378	-1.820802	0.620202
H	-2.641586	-0.420425	1.621754
H	-4.214697	-1.690871	-0.772666
H	-4.846938	-0.375145	0.215453
H	-4.732288	-0.194983	-1.533832
H	-3.879287	6.396890	-1.287760
H	-2.498132	6.101612	-0.234076
H	-4.079264	6.444385	0.461966
H	-5.935231	4.752264	0.310625
H	-5.771172	4.576927	-1.434727
H	-5.669404	3.163082	-0.388545
H	-0.401098	0.579767	1.018670
H	-0.021735	-2.393765	0.431574
H	1.758113	0.958101	0.208530
H	3.234878	0.395056	0.984925
H	1.763494	0.621483	1.925478
H	2.047448	-3.142071	0.312394
H	6.282187	-3.388734	1.181224
H	6.277723	-3.080546	-0.558321
H	5.620446	-5.773215	0.759831
H	5.620227	-5.461035	-0.983613
H	7.118342	-5.354692	-0.065000

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	1.435115
O1	C17	1.334146
O2	C17	1.214724
C3	H20	1.096756
C3	C4	1.530051
C3	C9	1.524575
C3	C8	1.539074
C4	H22	1.095843
C4	C5	1.525159
C4	H21	1.094833
C5	H24	1.094988
C5	H23	1.093068
C5	C6	1.526434
C6	C7	1.530543
C6	H26	1.096126
C6	H25	1.095720
C7	C10	1.524571
C7	H27	1.095663
C7	C11	1.524125
C8	C12	1.491325
C8	H29	1.096353
C8	H28	1.093205
C9	H30	1.091392
C9	H32	1.090253
C9	H31	1.092928
C10	H34	1.091759
C10	H35	1.091642
C10	H33	1.092959
C11	H38	1.091206
C11	H37	1.093231
C11	H36	1.091637
C12	C13	1.337675
C12	H39	1.085181
C13	C14	1.460669
C13	H40	1.086586
C14	C15	1.494720
C14	C16	1.351302
C15	H43	1.091398
C15	H42	1.082193
C15	H41	1.091352
C16	H44	1.083884
C16	C17	1.463619
C18	C19	1.507696
C18	H46	1.092002
C18	H45	1.092026
C19	H49	1.089699
C19	H48	1.090039
C19	H47	1.090062

Solvation input


CPCM Dielectric	-0.02090330Eh
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	-816.41523305	Eh
Nuclear Repulsion	1367.03214693	Eh
Electronic Energy	-2183.44737998	Eh
One Electron Energy	-3819.23711586	Eh
Two Electron Energy	1635.78973589	Eh
Potential Energy	-1628.86737332	Eh
Kinetic Energy	812.45214028	Eh
Virial Ratio	2.00487794
Dispersion correction	-0.018800073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04370	27.88801	-1.15569
y	18.70530	-19.11439	-0.40908
z	-5.24006	5.15213	-0.08792
μ [Debye]			3.12414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41523305	Eh
Final Single Point Energy	-816.43403312
CPCM Dielectric	-0.0209033	Eh
Nuclear Repulsion	1367.03214693	Eh
Dispersion correction	-0.018800073	Eh

Report data

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