Hydroprene_CONF633_water

Title:	Hydroprene_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350539
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_CONF633_water
O	4.570106	-2.255472	1.351089
O	3.926408	-3.410159	-0.453296
C	-2.708077	0.442198	-0.093132
C	-3.789963	1.238157	0.638944
C	-4.174946	2.570440	0.001223
C	-3.011201	3.549631	-0.103490
C	-3.406103	4.972329	-0.499797
C	-2.352709	-0.804224	0.735637
C	-3.134634	0.077110	-1.509449
C	-2.199786	5.899571	-0.409938
C	-4.018458	5.031428	-1.894832
C	-1.209110	-1.577839	0.172143
C	0.027041	-1.544212	0.681878
C	1.184407	-2.250392	0.139282
C	0.970233	-3.089336	-1.079166
C	2.355183	-2.079458	0.791941
C	3.657698	-2.660659	0.463723
C	5.926322	-2.698089	1.196507
C	6.685056	-1.869186	0.185496
H	-1.802085	1.055311	-0.153693
H	-3.449987	1.428071	1.662853
H	-4.684155	0.610917	0.727568
H	-4.965276	3.022899	0.609244
H	-4.619439	2.399410	-0.982762
H	-2.498633	3.585766	0.864767
H	-2.270971	3.179184	-0.822051
H	-4.157795	5.324283	0.217267
H	-3.236451	-1.448981	0.793257
H	-2.115969	-0.491757	1.756112
H	-4.042797	-0.531202	-1.500764
H	-3.339242	0.965224	-2.108838
H	-2.363839	-0.487376	-2.036120
H	-1.770205	5.900163	0.593706
H	-2.466836	6.929389	-0.654698
H	-1.414408	5.589341	-1.103766
H	-4.927923	4.434457	-1.973456
H	-4.279404	6.055752	-2.167674
H	-3.314470	4.661085	-2.644784
H	-1.410741	-2.171670	-0.713424
H	0.206983	-0.943962	1.569690
H	1.872159	-3.570038	-1.435059
H	0.566950	-2.478090	-1.888363
H	0.229119	-3.864166	-0.875314
H	2.352848	-1.436094	1.664200
H	5.953737	-3.758434	0.942010
H	6.365646	-2.584731	2.186234
H	7.723897	-2.200007	0.164197
H	6.284390	-1.974071	-0.822006
H	6.678980	-0.812615	0.453469

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	1.434966
O1	C17	1.335696
O2	C17	1.214446
C3	C9	1.523547
C3	C8	1.538412
C3	C4	1.529694
C3	H20	1.095626
C4	C5	1.526394
C4	H21	1.095464
C4	H22	1.095839
C5	H23	1.095002
C5	H24	1.093184
C5	C6	1.524494
C6	H25	1.096154
C6	C7	1.528750
C6	H26	1.096130
C7	H27	1.096856
C7	C10	1.524157
C7	C11	1.524662
C8	H29	1.093184
C8	H28	1.095460
C8	C12	1.491249
C9	H32	1.090941
C9	H31	1.090815
C9	H30	1.093105
C10	H34	1.091672
C10	H35	1.092913
C10	H33	1.091715
C11	H38	1.093243
C11	H37	1.091685
C11	H36	1.090726
C12	H39	1.085136
C12	C13	1.337546
C13	H40	1.086687
C13	C14	1.460341
C14	C15	1.494762
C14	C16	1.351258
C15	H42	1.091356
C15	H43	1.091406
C15	H41	1.082222
C16	H44	1.083863
C16	C17	1.463580
C18	H46	1.088768
C18	H45	1.090803
C18	C19	1.511589
C19	H49	1.090041
C19	H48	1.089309
C19	H47	1.090453

Solvation input


CPCM Dielectric	-0.02012016Eh
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	-816.41424719	Eh
Nuclear Repulsion	1371.95594990	Eh
Electronic Energy	-2188.37019709	Eh
One Electron Energy	-3829.21592275	Eh
Two Electron Energy	1640.84572567	Eh
Potential Energy	-1628.87667945	Eh
Kinetic Energy	812.46243227	Eh
Virial Ratio	2.00486400
Dispersion correction	-0.019082517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.26821	22.37849	-0.88972
y	24.83132	-24.04612	0.78520
z	-7.15019	7.66914	0.51895
μ [Debye]			3.29205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41424719	Eh
Final Single Point Energy	-816.4333297
CPCM Dielectric	-0.02012016	Eh
Nuclear Repulsion	1371.9559499	Eh
Dispersion correction	-0.019082517	Eh

Report data

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