Hydroprene_CONF135_water

Title:	Hydroprene_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350679
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_CONF135_water
O	4.053416	-0.786706	0.759090
O	3.530295	-2.347460	-0.754777
C	-4.015107	-0.532567	-0.084475
C	-3.356892	0.538651	-0.959570
C	-2.790560	1.741875	-0.214587
C	-2.127926	2.740613	-1.156271
C	-1.580385	3.996327	-0.475778
C	-3.047661	-1.129205	0.950019
C	-5.270634	-0.020425	0.611676
C	-0.468403	3.673127	0.516717
C	-1.086287	4.993632	-1.517355
C	-1.804338	-1.670998	0.335010
C	-0.571120	-1.255210	0.644117
C	0.663623	-1.756502	0.047736
C	0.539901	-2.810252	-1.005214
C	1.817104	-1.216116	0.499532
C	3.181661	-1.537109	0.079738
C	5.455986	-0.965516	0.514546
C	6.022373	-2.154692	1.256991
H	-4.314954	-1.346904	-0.754015
H	-4.092960	0.884459	-1.693116
H	-2.552543	0.077289	-1.542694
H	-2.064688	1.403686	0.529632
H	-3.584409	2.248783	0.343428
H	-1.312004	2.244974	-1.696676
H	-2.854585	3.042237	-1.918707
H	-2.403716	4.464805	0.076967
H	-3.568277	-1.942567	1.467601
H	-2.797869	-0.386156	1.711824
H	-5.978483	0.396497	-0.107080
H	-5.779530	-0.824656	1.146199
H	-5.041351	0.759502	1.339954
H	0.362627	3.165991	0.019199
H	-0.809306	3.028033	1.327388
H	-0.071932	4.581775	0.973722
H	-1.876966	5.266392	-2.218834
H	-0.727324	5.913485	-1.052078
H	-0.260208	4.575698	-2.098303
H	-1.945448	-2.442754	-0.416735
H	-0.458306	-0.479079	1.396311
H	0.019827	-3.682482	-0.605677
H	1.492667	-3.136325	-1.401764
H	-0.065413	-2.439418	-1.834260
H	1.746214	-0.454492	1.267571
H	5.913933	-0.044263	0.870884
H	5.649092	-1.036562	-0.556863
H	7.101265	-2.186524	1.101985
H	5.844191	-2.074689	2.329371
H	5.609974	-3.099745	0.906255

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	1.434914
O1	C17	1.335882
O2	C17	1.214343
C3	C4	1.531844
C3	H20	1.096055
C3	C9	1.524226
C3	C8	1.536915
C4	H22	1.095384
C4	C5	1.524296
C4	H21	1.095203
C5	C6	1.524247
C5	H24	1.094775
C5	H23	1.093217
C6	C7	1.529604
C6	H26	1.095591
C6	H25	1.097007
C7	H27	1.096755
C7	C11	1.524347
C7	C10	1.525126
C8	C12	1.489170
C8	H28	1.095669
C8	H29	1.093099
C9	H32	1.091442
C9	H31	1.091548
C9	H30	1.091551
C10	H34	1.090664
C10	H35	1.091643
C10	H33	1.093308
C11	H36	1.091625
C11	H37	1.091543
C11	H38	1.092967
C12	H39	1.086573
C12	C13	1.337630
C13	C14	1.459984
C13	H40	1.086693
C14	C16	1.351538
C14	C15	1.494791
C15	H43	1.091439
C15	H41	1.091280
C15	H42	1.082284
C16	H44	1.083965
C16	C17	1.463311
C18	H46	1.090988
C18	H45	1.088760
C18	C19	1.512005
C19	H48	1.090022
C19	H47	1.090435
C19	H49	1.089134

Solvation input


CPCM Dielectric	-0.02023539Eh
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	-816.41503591	Eh
Nuclear Repulsion	1431.90347848	Eh
Electronic Energy	-2248.31851439	Eh
One Electron Energy	-3949.24160349	Eh
Two Electron Energy	1700.92308910	Eh
Potential Energy	-1628.87469711	Eh
Kinetic Energy	812.45966121	Eh
Virial Ratio	2.00486840
Dispersion correction	-0.020255158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65094	16.60626	-1.04468
y	15.61059	-15.15195	0.45863
z	-0.96682	1.56268	0.59586
μ [Debye]			3.27168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41503591	Eh
Final Single Point Energy	-816.43529107
CPCM Dielectric	-0.02023539	Eh
Nuclear Repulsion	1431.90347848	Eh
Dispersion correction	-0.020255158	Eh

Report data

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