Hydroprene_CONF237_water

Title:	Hydroprene_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350639
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_CONF237_water
O	3.967276	-3.523358	1.042053
O	4.385667	-1.527383	0.123756
C	-3.159079	-0.040523	0.753960
C	-2.916467	1.465569	0.646590
C	-3.335511	2.093067	-0.676980
C	-3.202569	3.611465	-0.664023
C	-3.687425	4.314051	-1.932875
C	-2.471097	-0.853930	-0.360007
C	-2.749026	-0.548862	2.130198
C	-3.666151	5.826346	-1.741348
C	-2.867436	3.924939	-3.157890
C	-1.000129	-0.624409	-0.437349
C	-0.082032	-1.513643	-0.042777
C	1.363714	-1.308487	-0.079863
C	1.858574	-0.006919	-0.624257
C	2.129038	-2.317466	0.392574
C	3.588827	-2.369095	0.485652
C	5.365121	-3.754682	1.268334
C	5.850144	-3.101776	2.543011
H	-4.234905	-0.213484	0.637609
H	-1.858288	1.682251	0.833393
H	-3.465274	1.953817	1.458950
H	-4.375110	1.822083	-0.894120
H	-2.735572	1.676085	-1.490583
H	-3.765774	4.004254	0.189739
H	-2.155203	3.883961	-0.485432
H	-4.726676	4.010394	-2.107924
H	-2.921169	-0.594604	-1.322587
H	-2.675132	-1.914724	-0.193675
H	-3.301408	-0.032652	2.917381
H	-2.944563	-1.617452	2.237550
H	-1.685536	-0.387390	2.318098
H	-4.042971	6.347380	-2.623490
H	-2.649646	6.183928	-1.558709
H	-4.279911	6.131275	-0.891586
H	-3.220278	4.447605	-4.049070
H	-1.814607	4.185165	-3.020363
H	-2.917829	2.856285	-3.370104
H	-0.684260	0.338125	-0.828080
H	-0.419123	-2.470767	0.345680
H	1.443580	0.821720	-0.047706
H	1.513201	0.125155	-1.651045
H	2.937061	0.082479	-0.615622
H	1.620611	-3.200819	0.761542
H	5.950120	-3.429170	0.407258
H	5.455789	-4.837402	1.338638
H	6.892766	-3.375450	2.707234
H	5.797099	-2.014468	2.499340
H	5.278013	-3.442503	3.406056

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	1.434812
O1	C17	1.336087
O2	C17	1.214249
C3	C4	1.529282
C3	C9	1.523346
C3	H20	1.095835
C3	C8	1.541387
C4	C5	1.523545
C4	H22	1.095219
C4	H21	1.096170
C5	C6	1.524262
C5	H24	1.093504
C5	H23	1.096060
C6	H26	1.096870
C6	C7	1.529280
C6	H25	1.095624
C7	C10	1.524523
C7	H27	1.096764
C7	C11	1.524615
C8	H29	1.092969
C8	H28	1.093789
C8	C12	1.490774
C9	H31	1.091624
C9	H30	1.091447
C9	H32	1.091966
C10	H34	1.092934
C10	H35	1.091686
C10	H33	1.091625
C11	H36	1.091732
C11	H38	1.090686
C11	H37	1.093197
C12	C13	1.337657
C12	H39	1.085779
C13	C14	1.460700
C13	H40	1.086561
C14	C15	1.495102
C14	C16	1.351649
C15	H42	1.091338
C15	H43	1.082220
C15	H41	1.091455
C16	C17	1.463664
C16	H44	1.083950
C18	H46	1.088782
C18	C19	1.512063
C18	H45	1.090703
C19	H48	1.089477
C19	H47	1.090379
C19	H49	1.090080

Solvation input


CPCM Dielectric	-0.02024237Eh
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	-816.41485096	Eh
Nuclear Repulsion	1391.10147370	Eh
Electronic Energy	-2207.51632466	Eh
One Electron Energy	-3867.45536048	Eh
Two Electron Energy	1659.93903582	Eh
Potential Energy	-1628.87021576	Eh
Kinetic Energy	812.45536480	Eh
Virial Ratio	2.00487348
Dispersion correction	-0.019553879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.54624	21.24913	-1.29711
y	21.52325	-21.74685	-0.22361
z	-2.62462	2.84168	0.21706
μ [Debye]			3.39081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41485096	Eh
Final Single Point Energy	-816.43440484
CPCM Dielectric	-0.02024237	Eh
Nuclear Repulsion	1391.1014737	Eh
Dispersion correction	-0.019553879	Eh

Report data

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