Hydroprene_CONF242_water

Title:	Hydroprene_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350636
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_CONF242_water
O	4.280038	-3.166439	1.744758
O	4.594538	-1.896601	-0.069443
C	-2.868412	0.146134	0.360024
C	-2.695614	1.287373	-0.643875
C	-3.521861	2.529569	-0.330479
C	-3.327458	3.628429	-1.368376
C	-4.081049	4.928065	-1.082569
C	-2.276724	-1.173774	-0.171030
C	-2.290078	0.489066	1.727820
C	-3.687039	6.000734	-2.091868
C	-5.592760	4.729800	-1.086470
C	-0.820277	-1.092574	-0.479260
C	0.133513	-1.717765	0.219822
C	1.566643	-1.634678	-0.052362
C	1.998161	-0.786180	-1.205472
C	2.381371	-2.327635	0.774033
C	3.842578	-2.412522	0.732548
C	5.690933	-3.385910	1.887709
C	6.200704	-4.480365	0.978097
H	-3.943036	-0.031461	0.482040
H	-2.970838	0.928274	-1.642036
H	-1.637467	1.566007	-0.703320
H	-3.254409	2.921790	0.655700
H	-4.577153	2.246424	-0.270796
H	-2.257634	3.853008	-1.441534
H	-3.625055	3.255439	-2.355945
H	-3.785769	5.276312	-0.085386
H	-2.814517	-1.447503	-1.084611
H	-2.459777	-1.967076	0.558232
H	-2.399257	-0.345482	2.423276
H	-1.226019	0.727025	1.663931
H	-2.791130	1.348282	2.174738
H	-2.611695	6.188474	-2.079020
H	-4.189525	6.947813	-1.886267
H	-3.956302	5.700459	-3.107672
H	-6.113881	5.670907	-0.900734
H	-5.932635	4.350898	-2.053937
H	-5.921609	4.024005	-0.322932
H	-0.543714	-0.470638	-1.324774
H	-0.159088	-2.338292	1.062423
H	3.070857	-0.766273	-1.347992
H	1.653641	0.239729	-1.063876
H	1.538240	-1.144355	-2.127968
H	1.918241	-2.894109	1.573831
H	5.816660	-3.672293	2.930637
H	6.237561	-2.454531	1.733407
H	7.253385	-4.660322	1.198174
H	5.663770	-5.414666	1.142826
H	6.123339	-4.216119	-0.075643

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	1.435001
O1	C17	1.335789
O2	C17	1.214417
C3	C8	1.540867
C3	H20	1.096013
C3	C4	1.529738
C3	C9	1.524119
C4	H21	1.095913
C4	C5	1.524451
C4	H22	1.095831
C5	H24	1.094246
C5	H23	1.094494
C5	C6	1.523980
C6	H26	1.096804
C6	C7	1.529261
C6	H25	1.095587
C7	C11	1.524662
C7	H27	1.096741
C7	C10	1.524647
C8	C12	1.490918
C8	H28	1.094888
C8	H29	1.093005
C9	H30	1.091810
C9	H32	1.090432
C9	H31	1.092212
C10	H35	1.092943
C10	H33	1.091685
C10	H34	1.091660
C11	H36	1.091672
C11	H38	1.090540
C11	H37	1.093194
C12	C13	1.337645
C12	H39	1.085442
C13	C14	1.461112
C13	H40	1.086575
C14	C15	1.495266
C14	C16	1.351629
C15	H42	1.091436
C15	H43	1.091245
C15	H41	1.082305
C16	C17	1.464258
C16	H44	1.084001
C18	H46	1.090907
C18	H45	1.088816
C18	C19	1.511652
C19	H47	1.090392
C19	H48	1.090116
C19	H49	1.089119

Solvation input


CPCM Dielectric	-0.02013631Eh
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	-816.41470103	Eh
Nuclear Repulsion	1366.67675114	Eh
Electronic Energy	-2183.09145216	Eh
One Electron Energy	-3818.70476364	Eh
Two Electron Energy	1635.61331148	Eh
Potential Energy	-1628.86714987	Eh
Kinetic Energy	812.45244884	Eh
Virial Ratio	2.00487690
Dispersion correction	-0.019000936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20770	25.00280	-1.20489
y	21.96326	-22.07071	-0.10745
z	-5.70146	6.08931	0.38784
μ [Debye]			3.22892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41470103	Eh
Final Single Point Energy	-816.43370196
CPCM Dielectric	-0.02013631	Eh
Nuclear Repulsion	1366.67675114	Eh
Dispersion correction	-0.019000936	Eh

Report data

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