Hydroprene_CONF741_gas

Title:	Hydroprene_CONF741_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350951
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_CONF741_gas
O	4.259856	-2.647592	-0.473307
O	3.937173	-1.908692	1.609476
C	-3.022911	-0.212124	-0.814992
C	-2.995088	1.009357	0.103791
C	-3.087216	2.347659	-0.621697
C	-2.840719	3.525773	0.313353
C	-2.956818	4.907383	-0.332353
C	-2.748823	-1.515209	-0.041692
C	-4.336671	-0.330112	-1.579429
C	-2.810420	5.996432	0.725425
C	-1.933083	5.112236	-1.444879
C	-1.448501	-1.491174	0.695938
C	-0.294154	-1.922243	0.181099
C	1.011559	-1.833849	0.830565
C	1.058902	-1.258860	2.212075
C	2.077812	-2.254925	0.122518
C	3.488005	-2.236154	0.539848
C	5.667905	-2.681529	-0.252578
C	6.324652	-3.129855	-1.537490
H	-2.209648	-0.098686	-1.542452
H	-2.061823	1.002284	0.675771
H	-3.803661	0.930601	0.840853
H	-4.067574	2.462740	-1.093982
H	-2.353961	2.355311	-1.434091
H	-3.548576	3.466394	1.147593
H	-1.844286	3.427911	0.761153
H	-3.958565	4.992153	-0.770983
H	-2.755420	-2.347922	-0.750315
H	-3.570726	-1.695815	0.658676
H	-5.183687	-0.415191	-0.894637
H	-4.515080	0.534648	-2.218155
H	-4.343460	-1.212339	-2.221646
H	-2.920541	6.991950	0.292893
H	-1.826352	5.951206	1.197707
H	-3.558167	5.893775	1.513538
H	-2.008280	6.115013	-1.868031
H	-0.915748	4.993207	-1.063836
H	-2.062878	4.406095	-2.265062
H	-1.458721	-1.053533	1.688471
H	-0.302959	-2.360217	-0.813715
H	0.420150	-1.838662	2.880834
H	0.669420	-0.238932	2.205949
H	2.059728	-1.240558	2.624282
H	1.905342	-2.639213	-0.876108
H	5.902330	-3.366549	0.566173
H	6.025586	-1.692381	0.043871
H	6.114732	-2.440950	-2.355283
H	7.405488	-3.167669	-1.402474
H	5.990175	-4.123832	-1.833285

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	1.338476
O1	C18	1.425649
O2	C17	1.205441
C3	C9	1.524549
C3	H20	1.097025
C3	C4	1.528709
C3	C8	1.539853
C4	C5	1.525081
C4	H21	1.094621
C4	H22	1.096929
C5	H24	1.094397
C5	H23	1.094257
C5	C6	1.524150
C6	C7	1.529464
C6	H25	1.095693
C6	H26	1.096805
C7	C11	1.525684
C7	C10	1.525239
C7	H27	1.096850
C8	H28	1.093435
C8	H29	1.094833
C8	C12	1.495163
C9	H30	1.092527
C9	H31	1.089775
C9	H32	1.091244
C10	H33	1.090993
C10	H35	1.091231
C10	H34	1.092468
C11	H37	1.092855
C11	H36	1.090997
C11	H38	1.090038
C12	H39	1.084784
C12	C13	1.335439
C13	H40	1.086993
C13	C14	1.460995
C14	C15	1.497138
C14	C16	1.347416
C15	H42	1.091782
C15	H43	1.082544
C15	H41	1.091519
C16	C17	1.470769
C16	H44	1.083825
C18	H45	1.092960
C18	C19	1.511063
C18	H46	1.092809
C19	H47	1.089698
C19	H48	1.089893
C19	H49	1.089660

Total SCF energy

	Value	Units
Total Energy	-816.41321794	Eh
Nuclear Repulsion	1375.49821008	Eh
Electronic Energy	-2191.91142803	Eh
One Electron Energy	-3835.97220555	Eh
Two Electron Energy	1644.06077752	Eh
Potential Energy	-1628.88975180	Eh
Kinetic Energy	812.47653385	Eh
Virial Ratio	2.00484529
Dispersion correction	-0.018452381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45301	20.88023	-0.57278
y	22.13673	-22.08839	0.04833
z	-6.00588	5.41538	-0.59050
μ [Debye]			2.09464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41321794	Eh
Final Single Point Energy	-816.43167032
Nuclear Repulsion	1375.49821008	Eh
Dispersion correction	-0.018452381	Eh

Report data

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