Hydroprene_CONF182_water

Title:	Hydroprene_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350664
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_CONF182_water
O	4.161636	-1.024961	0.823639
O	3.627121	-2.508373	-0.762114
C	-3.884105	-0.497932	-0.236323
C	-3.197207	0.630962	-1.010735
C	-2.703565	1.803065	-0.170403
C	-2.019334	2.867585	-1.019525
C	-1.460238	4.053918	-0.232894
C	-2.958196	-1.150561	0.801981
C	-5.178561	-0.043429	0.428061
C	-0.615080	4.941494	-1.139000
C	-2.561233	4.873903	0.431744
C	-1.707722	-1.689467	0.199560
C	-0.473396	-1.322660	0.561333
C	0.761689	-1.839168	-0.022209
C	0.634586	-2.839775	-1.125694
C	1.919459	-1.362563	0.486634
C	3.283498	-1.717097	0.092593
C	5.563522	-1.239293	0.603985
C	6.074576	-2.475406	1.308746
H	-4.142698	-1.271290	-0.968798
H	-3.897126	1.005180	-1.765480
H	-2.352221	0.216635	-1.571061
H	-1.995475	1.451593	0.587411
H	-3.541961	2.242399	0.376622
H	-1.200060	2.396079	-1.573934
H	-2.719515	3.241041	-1.776728
H	-0.808177	3.656840	0.554642
H	-3.505591	-1.976984	1.268885
H	-2.720898	-0.443606	1.601150
H	-4.996589	0.679153	1.225715
H	-5.850237	0.424024	-0.294294
H	-5.709124	-0.888193	0.870978
H	-1.216958	5.359014	-1.950137
H	0.206349	4.383372	-1.592303
H	-0.180932	5.777987	-0.588147
H	-2.145001	5.724647	0.974570
H	-3.255830	5.269292	-0.314130
H	-3.142147	4.289719	1.146400
H	-1.845540	-2.422076	-0.590926
H	-0.359182	-0.585210	1.351322
H	1.587492	-3.169800	-1.518552
H	0.054729	-2.417189	-1.947960
H	0.086993	-3.717132	-0.777147
H	1.853024	-0.632851	1.285387
H	6.041596	-0.348629	1.008411
H	5.780129	-1.272805	-0.464815
H	5.870338	-2.435223	2.378685
H	5.644667	-3.391995	0.907317
H	7.155852	-2.533182	1.179840

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	1.435086
O1	C17	1.335892
O2	C17	1.214380
C3	C4	1.531648
C3	H20	1.096117
C3	C9	1.524334
C3	C8	1.536655
C4	H22	1.095278
C4	C5	1.524357
C4	H21	1.095247
C5	H24	1.093233
C5	H23	1.095083
C5	C6	1.523937
C6	H26	1.096850
C6	C7	1.529301
C6	H25	1.095855
C7	C11	1.525224
C7	H27	1.096844
C7	C10	1.524176
C8	C12	1.488965
C8	H28	1.095726
C8	H29	1.093054
C9	H30	1.091554
C9	H32	1.091466
C9	H31	1.091539
C10	H33	1.092943
C10	H35	1.091625
C10	H34	1.091664
C11	H36	1.091638
C11	H38	1.090626
C11	H37	1.093218
C12	H39	1.086544
C12	C13	1.337530
C13	H40	1.086720
C13	C14	1.460389
C14	C15	1.495008
C14	C16	1.351482
C15	H42	1.091299
C15	H43	1.091375
C15	H41	1.082259
C16	C17	1.463409
C16	H44	1.083928
C18	H45	1.088760
C18	H46	1.091043
C18	C19	1.511899
C19	H47	1.089999
C19	H49	1.090464
C19	H48	1.089083

Solvation input


CPCM Dielectric	-0.02023721Eh
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	-816.41500744	Eh
Nuclear Repulsion	1415.82114770	Eh
Electronic Energy	-2232.23615514	Eh
One Electron Energy	-3917.04030582	Eh
Two Electron Energy	1684.80415067	Eh
Potential Energy	-1628.87458350	Eh
Kinetic Energy	812.45957606	Eh
Virial Ratio	2.00486847
Dispersion correction	-0.019754019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95518	18.98210	-0.97308
y	17.59983	-17.17448	0.42534
z	-0.86217	1.45166	0.58949
μ [Debye]			3.08733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41500744	Eh
Final Single Point Energy	-816.43476146
CPCM Dielectric	-0.02023721	Eh
Nuclear Repulsion	1415.8211477	Eh
Dispersion correction	-0.019754019	Eh

Report data

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