Hydroprene_CONF353_water

Title:	Hydroprene_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350597
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_CONF353_water
O	4.063479	-0.800837	0.578672
O	3.492282	-2.358204	-0.921534
C	-3.988598	-0.421712	-0.118643
C	-3.293642	0.620050	-1.000382
C	-2.673924	1.801406	-0.261603
C	-1.914968	2.725222	-1.208150
C	-1.203770	3.911000	-0.548310
C	-3.035773	-1.054414	0.909228
C	-5.216369	0.141077	0.586646
C	-2.179920	4.861146	0.136628
C	-0.110467	3.463519	0.417370
C	-1.810228	-1.622346	0.282597
C	-0.565913	-1.225142	0.570847
C	0.649785	-1.741581	-0.050997
C	0.490983	-2.799135	-1.095271
C	1.818638	-1.210300	0.371149
C	3.170280	-1.545594	-0.078435
C	5.458969	-0.994270	0.306530
C	6.027392	-2.184438	1.045780
H	-4.325446	-1.224971	-0.783924
H	-4.018174	0.993660	-1.731831
H	-2.512305	0.123992	-1.586357
H	-1.991598	1.435442	0.510815
H	-3.453500	2.361538	0.262295
H	-1.171127	2.133885	-1.753732
H	-2.608046	3.107447	-1.965768
H	-0.716997	4.469199	-1.355809
H	-3.577149	-1.857085	1.421819
H	-2.762983	-0.324375	1.675608
H	-5.752414	-0.640855	1.127763
H	-4.948435	0.912824	1.310438
H	-5.913437	0.584377	-0.126910
H	-2.968801	5.184792	-0.545608
H	-1.669190	5.756920	0.494955
H	-2.660883	4.396744	0.999964
H	0.465493	4.316738	0.780619
H	-0.522399	2.957111	1.292681
H	0.589382	2.774900	-0.061206
H	-1.975144	-2.391222	-0.467135
H	-0.428028	-0.449801	1.319726
H	-0.116867	-2.420288	-1.918884
H	-0.042257	-3.657632	-0.683874
H	1.431277	-3.147768	-1.501954
H	1.772619	-0.444861	1.137392
H	5.933047	-0.075319	0.647442
H	5.629778	-1.074223	-0.767965
H	5.592091	-3.126492	0.714905
H	7.101312	-2.234006	0.863368
H	5.877936	-2.091920	2.121538

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	1.434876
O1	C17	1.335761
O2	C17	1.214428
C3	C4	1.531566
C3	H20	1.096034
C3	C9	1.523675
C3	C8	1.537760
C4	H22	1.095412
C4	C5	1.524942
C4	H21	1.095239
C5	H24	1.093598
C5	H23	1.093676
C5	C6	1.524927
C6	H25	1.095737
C6	H26	1.095645
C6	C7	1.532077
C7	C10	1.524725
C7	H27	1.095714
C7	C11	1.525808
C8	C12	1.489018
C8	H28	1.095499
C8	H29	1.093028
C9	H31	1.091447
C9	H30	1.091590
C9	H32	1.091596
C10	H34	1.091629
C10	H35	1.091945
C10	H33	1.092028
C11	H38	1.092254
C11	H36	1.091633
C11	H37	1.091928
C12	H39	1.086492
C12	C13	1.337602
C13	C14	1.459904
C13	H40	1.086732
C14	C16	1.351549
C14	C15	1.494706
C15	H43	1.082169
C15	H41	1.091488
C15	H42	1.091151
C16	H44	1.084040
C16	C17	1.463381
C18	H46	1.090921
C18	H45	1.088780
C18	C19	1.511984
C19	H49	1.090024
C19	H48	1.090429
C19	H47	1.089234

Solvation input


CPCM Dielectric	-0.02020356Eh
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	-816.41350238	Eh
Nuclear Repulsion	1443.11166651	Eh
Electronic Energy	-2259.52516889	Eh
One Electron Energy	-3971.66108584	Eh
Two Electron Energy	1712.13591695	Eh
Potential Energy	-1628.87400427	Eh
Kinetic Energy	812.46050190	Eh
Virial Ratio	2.00486547
Dispersion correction	-0.020939434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.44824	17.48614	-0.96210
y	15.43280	-14.94324	0.48956
z	1.42791	-0.88492	0.54300
μ [Debye]			3.07143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41350238	Eh
Final Single Point Energy	-816.43444181
CPCM Dielectric	-0.02020356	Eh
Nuclear Repulsion	1443.11166651	Eh
Dispersion correction	-0.020939434	Eh

Report data

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