Hydroprene_CONF1356_water

Title:	Hydroprene_CONF1356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350678
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_CONF1356_water
O	5.096767	-2.546974	-0.027070
O	3.697285	-4.092904	0.770234
C	-2.084553	0.641342	-1.032707
C	-2.627272	2.007634	-1.460994
C	-3.566913	2.693056	-0.474238
C	-4.038391	4.044035	-1.003390
C	-4.995861	4.820390	-0.094302
C	-1.184167	0.761396	0.209916
C	-3.195903	-0.383592	-0.833393
C	-6.308178	4.077344	0.132230
C	-4.350290	5.199308	1.234510
C	-0.452608	-0.502907	0.508208
C	0.859819	-0.664737	0.306617
C	1.605051	-1.898709	0.540850
C	0.843413	-3.074038	1.065152
C	2.924989	-1.870920	0.252409
C	3.894080	-2.961063	0.374431
C	6.185647	-3.480414	0.019185
C	7.420919	-2.767815	-0.470401
H	-1.449063	0.288560	-1.852753
H	-3.148560	1.884045	-2.416473
H	-1.780049	2.671369	-1.665036
H	-3.061393	2.828756	0.486090
H	-4.429569	2.050080	-0.278880
H	-3.160732	4.668983	-1.202068
H	-4.523704	3.891543	-1.973739
H	-5.233753	5.752074	-0.619689
H	-1.798386	1.032769	1.074540
H	-0.468411	1.573823	0.056813
H	-3.801197	-0.159817	0.047194
H	-3.864636	-0.406666	-1.695998
H	-2.799340	-1.392062	-0.706581
H	-6.774335	3.788600	-0.812244
H	-7.023254	4.699929	0.673445
H	-6.162671	3.168713	0.719884
H	-4.143503	4.321321	1.849763
H	-3.406190	5.727425	1.084637
H	-5.002983	5.853842	1.815325
H	-1.046587	-1.329703	0.884966
H	1.435224	0.177703	-0.068046
H	0.037468	-3.335508	0.376999
H	0.371194	-2.821364	2.016019
H	1.456520	-3.953324	1.216018
H	3.336449	-0.941560	-0.124399
H	5.960167	-4.343382	-0.610732
H	6.324104	-3.837154	1.041927
H	7.308244	-2.424099	-1.498875
H	7.669995	-1.912359	0.157771
H	8.263958	-3.457632	-0.441440

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	1.434960
O1	C17	1.333840
O2	C17	1.215094
C3	C4	1.531250
C3	C9	1.524898
C3	C8	1.539227
C3	H20	1.095800
C4	H22	1.095429
C4	C5	1.525259
C4	H21	1.095425
C5	H23	1.093707
C5	H24	1.093507
C5	C6	1.525594
C6	H26	1.095609
C6	H25	1.095590
C6	C7	1.531639
C7	C10	1.524995
C7	H27	1.095746
C7	C11	1.525150
C8	C12	1.490845
C8	H29	1.093519
C8	H28	1.094752
C9	H32	1.091034
C9	H31	1.091707
C9	H30	1.091737
C10	H33	1.092111
C10	H34	1.091723
C10	H35	1.091842
C11	H37	1.092105
C11	H36	1.091860
C11	H38	1.091682
C12	C13	1.337644
C12	H39	1.085518
C13	C14	1.460453
C13	H40	1.086816
C14	C16	1.351372
C14	C15	1.495454
C15	H41	1.091544
C15	H43	1.082499
C15	H42	1.091322
C16	H44	1.083971
C16	C17	1.463707
C18	C19	1.507776
C18	H45	1.091948
C18	H46	1.091987
C19	H47	1.090227
C19	H49	1.089679
C19	H48	1.090158

Solvation input


CPCM Dielectric	-0.02084466Eh
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	-816.41368954	Eh
Nuclear Repulsion	1354.55825526	Eh
Electronic Energy	-2170.97194480	Eh
One Electron Energy	-3794.33548766	Eh
Two Electron Energy	1623.36354286	Eh
Potential Energy	-1628.86648250	Eh
Kinetic Energy	812.45279296	Eh
Virial Ratio	2.00487523
Dispersion correction	-0.018795853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93620	28.41920	-0.51700
y	22.71340	-21.54436	1.16904
z	-2.37464	2.00062	-0.37402
μ [Debye]			3.38532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41368954	Eh
Final Single Point Energy	-816.4324854
CPCM Dielectric	-0.02084466	Eh
Nuclear Repulsion	1354.55825526	Eh
Dispersion correction	-0.018795853	Eh

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