Hydroprene_CONF660_gas

Title:	Hydroprene_CONF660_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350961
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_CONF660_gas
O	4.500729	-1.441682	0.550216
O	3.615547	-3.467631	0.210186
C	-3.057580	0.110942	-0.800282
C	-4.170831	1.151295	-0.651247
C	-3.829386	2.409978	0.143759
C	-2.629518	3.179749	-0.394985
C	-2.332576	4.491823	0.334858
C	-2.523522	-0.343097	0.568379
C	-3.557790	-1.065135	-1.632578
C	-0.989553	5.057980	-0.115280
C	-3.435265	5.526721	0.133941
C	-1.440769	-1.366971	0.465847
C	-0.140405	-1.082760	0.573941
C	0.958149	-2.034900	0.430639
C	0.605261	-3.467443	0.178385
C	2.208903	-1.543927	0.531642
C	3.471832	-2.286871	0.406742
C	5.819933	-1.968350	0.428475
C	6.248989	-2.114158	-1.017201
H	-2.219553	0.565100	-1.340455
H	-5.040816	0.668812	-0.191517
H	-4.492897	1.450074	-1.654548
H	-3.656497	2.161344	1.195826
H	-4.713834	3.052152	0.139096
H	-1.738592	2.545408	-0.338547
H	-2.777482	3.389140	-1.461659
H	-2.263329	4.271702	1.407318
H	-3.357129	-0.744448	1.155906
H	-2.145375	0.523032	1.116553
H	-4.355843	-1.604440	-1.116183
H	-3.959724	-0.722374	-2.587022
H	-2.763247	-1.777822	-1.855410
H	-0.745667	5.980074	0.414453
H	-1.000495	5.286905	-1.183500
H	-0.176915	4.351437	0.060975
H	-4.401161	5.185384	0.506205
H	-3.201041	6.456769	0.653979
H	-3.554673	5.764853	-0.925849
H	-1.751009	-2.386529	0.262003
H	0.145876	-0.054324	0.778475
H	-0.017044	-3.846971	0.991035
H	1.476361	-4.103734	0.087793
H	0.017996	-3.553875	-0.737899
H	2.324593	-0.482174	0.715716
H	5.900602	-2.922097	0.952990
H	6.454115	-1.246471	0.942967
H	5.660084	-2.867699	-1.536882
H	6.159389	-1.169356	-1.553148
H	7.294377	-2.422312	-1.057968

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	1.339238
O1	C18	1.425657
O2	C17	1.205605
C3	C4	1.530971
C3	H20	1.095598
C3	C9	1.525150
C3	C8	1.537726
C4	H22	1.095266
C4	H21	1.095908
C4	C5	1.527384
C5	H23	1.094785
C5	H24	1.093004
C5	C6	1.523967
C6	H25	1.095136
C6	H26	1.097056
C6	C7	1.530485
C7	H27	1.097004
C7	C11	1.525551
C7	C10	1.525408
C8	H29	1.092552
C8	H28	1.095980
C8	C12	1.493715
C9	H31	1.090871
C9	H30	1.092887
C9	H32	1.090356
C10	H33	1.091034
C10	H34	1.092529
C10	H35	1.091169
C11	H38	1.092758
C11	H37	1.091004
C11	H36	1.089975
C12	C13	1.335443
C12	H39	1.085034
C13	H40	1.086955
C13	C14	1.460797
C14	C16	1.347457
C14	C15	1.496777
C15	H43	1.091754
C15	H42	1.082538
C15	H41	1.091652
C16	H44	1.083784
C16	C17	1.470563
C18	H45	1.091447
C18	C19	1.515034
C18	H46	1.089953
C19	H47	1.088440
C19	H49	1.090622
C19	H48	1.089917

Total SCF energy

	Value	Units
Total Energy	-816.41216121	Eh
Nuclear Repulsion	1394.27777498	Eh
Electronic Energy	-2210.68993620	Eh
One Electron Energy	-3873.49597180	Eh
Two Electron Energy	1662.80603560	Eh
Potential Energy	-1628.88946635	Eh
Kinetic Energy	812.47730514	Eh
Virial Ratio	2.00484304
Dispersion correction	-0.019461309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.48417	21.01567	-0.46850
y	20.40583	-19.75568	0.65015
z	-5.87016	5.83475	-0.03540
μ [Debye]			2.03889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41216121	Eh
Final Single Point Energy	-816.43162252
Nuclear Repulsion	1394.27777498	Eh
Dispersion correction	-0.019461309	Eh

Report data

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