Hydroprene_CONF280_water

Title:	Hydroprene_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350624
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_CONF280_water
O	3.913985	-0.935471	0.674798
O	3.348484	-2.497059	-0.815661
C	-4.093953	-0.481442	-0.097285
C	-3.341849	0.546071	-0.947963
C	-2.695170	1.694779	-0.181065
C	-1.879075	2.602124	-1.093947
C	-1.196796	3.778447	-0.393968
C	-3.190586	-1.158294	0.948088
C	-5.319363	0.116138	0.582514
C	-0.142387	3.316128	0.606407
C	-0.574824	4.718097	-1.420684
C	-1.961690	-1.746717	0.347075
C	-0.717619	-1.369633	0.662298
C	0.502067	-1.893935	0.055383
C	0.349765	-2.957932	-0.983535
C	1.668195	-1.357101	0.477940
C	3.020349	-1.681963	0.023173
C	5.302115	-1.117731	0.358827
C	6.102418	-0.192727	1.240242
H	-4.440526	-1.264815	-0.780872
H	-4.034871	0.955143	-1.690651
H	-2.565555	0.030159	-1.523202
H	-2.051529	1.294105	0.606301
H	-3.460781	2.289869	0.326813
H	-1.114372	2.005820	-1.606687
H	-2.534880	2.990507	-1.881061
H	-1.965235	4.336785	0.154361
H	-3.769653	-1.953605	1.429598
H	-2.921712	-0.448075	1.734206
H	-5.043415	0.873216	1.318767
H	-5.983508	0.587908	-0.144040
H	-5.894516	-0.651145	1.103989
H	-0.565796	2.709539	1.408005
H	0.356171	4.166447	1.075429
H	0.626717	2.716234	0.112175
H	0.197880	4.207030	-2.000619
H	-1.320142	5.093111	-2.124612
H	-0.108540	5.581773	-0.942979
H	-2.123219	-2.508569	-0.410603
H	-0.583386	-0.599780	1.417480
H	-0.239460	-2.580160	-1.821182
H	-0.199992	-3.806711	-0.574014
H	1.292911	-3.320891	-1.370892
H	1.618770	-0.587028	1.239464
H	5.472928	-0.891918	-0.695883
H	5.587767	-2.157600	0.530637
H	5.847647	0.852945	1.067247
H	5.958121	-0.417178	2.297164
H	7.161449	-0.317742	1.016056

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	C17	1.334335
O1	C18	1.435257
O2	C17	1.214783
C3	C9	1.523436
C3	C4	1.531371
C3	H20	1.095937
C3	C8	1.538507
C4	H22	1.095307
C4	H21	1.095082
C4	C5	1.525076
C5	H23	1.093050
C5	H24	1.094638
C5	C6	1.524021
C6	C7	1.529448
C6	H25	1.096928
C6	H26	1.095660
C7	H27	1.096770
C7	C11	1.524446
C7	C10	1.525211
C8	H29	1.093017
C8	H28	1.095304
C8	C12	1.489175
C9	H31	1.091575
C9	H32	1.091540
C9	H30	1.091505
C10	H35	1.093462
C10	H34	1.091597
C10	H33	1.090773
C11	H38	1.091586
C11	H36	1.092971
C11	H37	1.091627
C12	H39	1.086548
C12	C13	1.337636
C13	H40	1.086735
C13	C14	1.459751
C14	C16	1.351518
C14	C15	1.494870
C15	H43	1.082270
C15	H41	1.091582
C15	H42	1.091039
C16	H44	1.084147
C16	C17	1.463102
C18	H46	1.091991
C18	H45	1.092054
C18	C19	1.507650
C19	H49	1.089695
C19	H47	1.090076
C19	H48	1.090084

Solvation input


CPCM Dielectric	-0.02084537Eh
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	-816.41577816	Eh
Nuclear Repulsion	1440.67995977	Eh
Electronic Energy	-2257.09573793	Eh
One Electron Energy	-3966.72226478	Eh
Two Electron Energy	1709.62652686	Eh
Potential Energy	-1628.87594458	Eh
Kinetic Energy	812.46016642	Eh
Virial Ratio	2.00486868
Dispersion correction	-0.020395578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77587	14.73699	-1.03888
y	18.13627	-17.55118	0.58509
z	-0.60355	1.17596	0.57240
μ [Debye]			3.36176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41577816	Eh
Final Single Point Energy	-816.43617374
CPCM Dielectric	-0.02084537	Eh
Nuclear Repulsion	1440.67995977	Eh
Dispersion correction	-0.020395578	Eh

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