Hydroprene_CONF336_water

Title:	Hydroprene_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350602
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_CONF336_water
O	4.022355	-0.735400	0.553860
O	3.465950	-2.310074	-0.933642
C	-4.012139	-0.424441	-0.125834
C	-3.299613	0.611220	-1.000506
C	-2.662840	1.778538	-0.253631
C	-1.864490	2.680454	-1.188925
C	-1.106444	3.828279	-0.514653
C	-3.071736	-1.072247	0.904948
C	-5.235562	0.151600	0.575962
C	-2.042166	4.801806	0.193107
C	-0.024126	3.324186	0.435625
C	-1.841338	-1.634052	0.282235
C	-0.600074	-1.231274	0.576094
C	0.620107	-1.734009	-0.048282
C	0.470145	-2.791892	-1.093597
C	1.783240	-1.184841	0.366869
C	3.136719	-1.496345	-0.094433
C	5.419052	-0.909676	0.274310
C	6.010195	-2.087176	1.015958
H	-4.355804	-1.221209	-0.795323
H	-4.015714	0.999625	-1.732503
H	-2.524521	0.105935	-1.586796
H	-2.003772	1.397406	0.531268
H	-3.436618	2.359432	0.255975
H	-1.143311	2.064963	-1.738168
H	-2.539206	3.097716	-1.944545
H	-0.604137	4.381514	-1.316024
H	-3.620575	-1.878846	1.402958
H	-2.804549	-0.351281	1.681776
H	-5.782980	-0.624319	1.114350
H	-4.960619	0.919310	1.301481
H	-5.924856	0.604141	-0.139334
H	-2.823935	5.164839	-0.477480
H	-1.496840	5.672615	0.561968
H	-2.533200	4.340906	1.052651
H	-0.448120	2.818343	1.305472
H	0.646645	2.618645	-0.059796
H	0.585513	4.149144	0.809041
H	-1.999914	-2.399869	-0.472023
H	-0.468675	-0.458682	1.329018
H	-0.060754	-3.652788	-0.684270
H	1.413300	-3.136188	-1.497579
H	-0.136815	-2.415677	-1.919284
H	1.730042	-0.419580	1.132940
H	5.881329	0.017997	0.607679
H	5.584438	-0.992330	-0.800819
H	5.584433	-3.037029	0.695400
H	7.082911	-2.123932	0.823942
H	5.869460	-1.989423	2.092375

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	1.435020
O1	C17	1.335542
O2	C17	1.214422
C3	C4	1.531450
C3	H20	1.095975
C3	C9	1.523517
C3	C8	1.538350
C4	H22	1.095361
C4	C5	1.525101
C4	H21	1.095207
C5	H24	1.093558
C5	H23	1.093480
C5	C6	1.524989
C6	C7	1.531920
C6	H26	1.095587
C6	H25	1.095717
C7	H27	1.095708
C7	C11	1.525959
C7	C10	1.524551
C8	C12	1.489052
C8	H28	1.095372
C8	H29	1.092997
C9	H31	1.091490
C9	H30	1.091594
C9	H32	1.091590
C10	H34	1.091672
C10	H35	1.091952
C10	H33	1.092082
C11	H37	1.092320
C11	H38	1.091629
C11	H36	1.091917
C12	H39	1.086521
C12	C13	1.337654
C13	C14	1.459942
C13	H40	1.086765
C14	C16	1.351597
C14	C15	1.494754
C15	H42	1.082258
C15	H43	1.091649
C15	H41	1.091121
C16	H44	1.084121
C16	C17	1.463468
C18	H46	1.090911
C18	H45	1.088766
C18	C19	1.511952
C19	H49	1.089970
C19	H48	1.090386
C19	H47	1.089152

Solvation input


CPCM Dielectric	-0.02022014Eh
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	-816.41331123	Eh
Nuclear Repulsion	1448.43599797	Eh
Electronic Energy	-2264.84930920	Eh
One Electron Energy	-3982.31416449	Eh
Two Electron Energy	1717.46485529	Eh
Potential Energy	-1628.87430386	Eh
Kinetic Energy	812.46099263	Eh
Virial Ratio	2.00486463
Dispersion correction	-0.021182044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.04475	17.07935	-0.96540
y	15.10704	-14.61628	0.49076
z	1.52516	-0.99049	0.53467
μ [Debye]			3.06990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41331123	Eh
Final Single Point Energy	-816.43449327
CPCM Dielectric	-0.02022014	Eh
Nuclear Repulsion	1448.43599797	Eh
Dispersion correction	-0.021182044	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License