Hydroprene_CONF618_gas

Title:	Hydroprene_CONF618_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350965
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_CONF618_gas
O	4.134681	-3.520676	1.215834
O	4.783787	-1.425594	0.774803
C	-2.659404	0.664945	0.275761
C	-2.335581	2.160197	0.237412
C	-2.469438	2.832792	-1.127102
C	-3.840929	2.693167	-1.785234
C	-5.028500	3.204145	-0.965785
C	-1.832429	-0.161542	-0.726481
C	-2.502338	0.121299	1.691581
C	-4.893890	4.683858	-0.623346
C	-6.332125	2.943407	-1.712698
C	-0.357907	-0.044938	-0.530253
C	0.422976	-1.036541	-0.094361
C	1.864719	-0.955445	0.127590
C	2.534083	0.357769	-0.132421
C	2.479846	-2.076339	0.553034
C	3.910703	-2.254227	0.842362
C	5.474771	-3.900397	1.519813
C	6.278602	-4.219245	0.275632
H	-3.709139	0.536309	-0.012236
H	-1.318880	2.318847	0.612120
H	-2.985476	2.667020	0.957960
H	-1.715586	2.435056	-1.813625
H	-2.219918	3.891555	-1.016931
H	-3.823641	3.226656	-2.742191
H	-4.018881	1.643251	-2.041244
H	-5.069555	2.642233	-0.025300
H	-2.082584	0.152099	-1.745126
H	-2.132983	-1.209935	-0.648804
H	-2.777893	-0.933185	1.747150
H	-1.472848	0.210698	2.041973
H	-3.138727	0.663902	2.392067
H	-4.016202	4.887638	-0.008846
H	-5.764270	5.040880	-0.070987
H	-4.809732	5.288657	-1.529558
H	-7.197006	3.265460	-1.130914
H	-6.354830	3.483687	-2.661956
H	-6.460759	1.882821	-1.934863
H	0.083173	0.921614	-0.754620
H	-0.037119	-1.997518	0.119094
H	3.597834	0.331638	0.066232
H	2.085585	1.135583	0.488464
H	2.383311	0.655850	-1.171737
H	1.874606	-2.963258	0.699845
H	5.375409	-4.786656	2.146495
H	5.967223	-3.124493	2.108707
H	7.261349	-4.594747	0.562774
H	5.790884	-4.987977	-0.323590
H	6.428072	-3.336405	-0.343031

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	1.339231
O1	C18	1.425634
O2	C17	1.205600
C3	C8	1.539954
C3	C4	1.530396
C3	C9	1.524719
C3	H20	1.096099
C4	H22	1.094725
C4	C5	1.527154
C4	H21	1.095106
C5	C6	1.527619
C5	H24	1.093333
C5	H23	1.094441
C6	H25	1.095754
C6	C7	1.530660
C6	H26	1.095231
C7	C10	1.524774
C7	C11	1.524894
C7	H27	1.096331
C8	C12	1.492085
C8	H28	1.094799
C8	H29	1.093387
C9	H30	1.091309
C9	H32	1.090912
C9	H31	1.091154
C10	H33	1.090630
C10	H34	1.090929
C10	H35	1.092742
C11	H37	1.092478
C11	H36	1.090967
C11	H38	1.091213
C12	C13	1.335311
C12	H39	1.085871
C13	C14	1.460980
C13	H40	1.086613
C14	C15	1.496725
C14	C16	1.347511
C15	H43	1.091679
C15	H42	1.091624
C15	H41	1.082456
C16	H44	1.083741
C16	C17	1.470614
C18	H45	1.089981
C18	H46	1.091482
C18	C19	1.515188
C19	H49	1.088344
C19	H47	1.090525
C19	H48	1.089901

Total SCF energy

	Value	Units
Total Energy	-816.41163222	Eh
Nuclear Repulsion	1398.50857153	Eh
Electronic Energy	-2214.92020374	Eh
One Electron Energy	-3881.94593724	Eh
Two Electron Energy	1667.02573349	Eh
Potential Energy	-1628.88984925	Eh
Kinetic Energy	812.47821703	Eh
Virial Ratio	2.00484126
Dispersion correction	-0.020669128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.32385	27.58952	-0.73433
y	18.01703	-18.14805	-0.13102
z	-5.59320	5.49813	-0.09506
μ [Debye]			1.91134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41163222	Eh
Final Single Point Energy	-816.43230134
Nuclear Repulsion	1398.50857153	Eh
Dispersion correction	-0.020669128	Eh

Report data

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