Hydroprene_CONF33_gas

Title:	Hydroprene_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351036
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_CONF33_gas
O	3.546270	-0.642873	1.297258
O	3.287903	-1.001078	-0.896587
C	-4.194150	-0.335296	0.186797
C	-3.374668	0.887557	0.622788
C	-2.494936	1.485508	-0.473256
C	-1.410290	2.395653	0.085355
C	-0.566731	3.121910	-0.962895
C	-3.426685	-1.648662	0.440104
C	-5.537622	-0.391341	0.905865
C	0.437729	4.047747	-0.283775
C	0.154647	2.153841	-1.895911
C	-2.090645	-1.703599	-0.219304
C	-0.930094	-1.572812	0.428663
C	0.387277	-1.483884	-0.195465
C	0.474498	-1.717792	-1.671095
C	1.420533	-1.161093	0.607670
C	2.820027	-0.943776	0.213134
C	4.938904	-0.392800	1.121299
C	5.749522	-1.670923	1.061507
H	-4.391009	-0.255355	-0.889390
H	-2.750884	0.611015	1.480990
H	-4.046254	1.668297	0.992832
H	-3.124902	2.039325	-1.178090
H	-2.031917	0.684317	-1.051486
H	-1.870602	3.139556	0.745749
H	-0.746095	1.797876	0.721613
H	-1.241554	3.739631	-1.568485
H	-4.040587	-2.485181	0.090563
H	-3.309215	-1.776526	1.520868
H	-6.118525	-1.267083	0.611540
H	-5.400624	-0.435634	1.988699
H	-6.138374	0.492368	0.687567
H	1.143537	3.476697	0.324099
H	-0.057414	4.764786	0.373421
H	1.017735	4.613907	-1.014136
H	0.792401	2.688573	-2.601383
H	0.792574	1.467231	-1.333181
H	-0.539886	1.553113	-2.484104
H	-2.095146	-1.798949	-1.301363
H	-0.954624	-1.462993	1.509306
H	1.494987	-1.735349	-2.032137
H	-0.057119	-0.928448	-2.207358
H	-0.007662	-2.661511	-1.930358
H	1.219594	-1.024963	1.663915
H	5.225139	0.199075	1.990629
H	5.108126	0.213406	0.229553
H	6.812177	-1.427407	1.031214
H	5.574920	-2.291117	1.940483
H	5.516461	-2.252808	0.171678

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	1.425808
O1	C17	1.339140
O2	C17	1.205683
C3	C8	1.542108
C3	H20	1.096961
C3	C9	1.524833
C3	C4	1.535255
C4	H21	1.096400
C4	H22	1.094310
C4	C5	1.527346
C5	C6	1.522126
C5	H24	1.091166
C5	H23	1.095610
C6	H25	1.096084
C6	H26	1.096958
C6	C7	1.529009
C7	H27	1.097135
C7	C10	1.525555
C7	C11	1.525799
C8	H29	1.094623
C8	H28	1.094906
C8	C12	1.490919
C9	H32	1.090641
C9	H31	1.092364
C9	H30	1.091329
C10	H35	1.091041
C10	H34	1.091429
C10	H33	1.092600
C11	H38	1.090514
C11	H36	1.091036
C11	H37	1.093183
C12	H39	1.086261
C12	C13	1.335607
C13	H40	1.086486
C13	C14	1.460449
C14	C15	1.496598
C14	C16	1.347901
C15	H42	1.092364
C15	H41	1.082616
C15	H43	1.091009
C16	C17	1.470193
C16	H44	1.083772
C18	H46	1.091482
C18	H45	1.089945
C18	C19	1.514686
C19	H48	1.089828
C19	H47	1.090621
C19	H49	1.088441

Total SCF energy

	Value	Units
Total Energy	-816.41031905	Eh
Nuclear Repulsion	1490.66324155	Eh
Electronic Energy	-2307.07356060	Eh
One Electron Energy	-4066.47636254	Eh
Two Electron Energy	1759.40280194	Eh
Potential Energy	-1628.89216239	Eh
Kinetic Energy	812.48184334	Eh
Virial Ratio	2.00483516
Dispersion correction	-0.023038516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58319	13.00330	-0.57989
y	10.83269	-10.79142	0.04128
z	-1.89705	2.26680	0.36975
μ [Debye]			1.75126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41031905	Eh
Final Single Point Energy	-816.43335757
Nuclear Repulsion	1490.66324155	Eh
Dispersion correction	-0.023038516	Eh

Report data

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