Hydroprene_CONF117_gas

Title:	Hydroprene_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351122
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_CONF117_gas
O	3.620354	-0.862228	1.080217
O	3.260720	-1.275378	-1.085219
C	-4.183957	-0.270231	0.279063
C	-3.336088	0.958093	0.637605
C	-2.480238	1.496614	-0.507226
C	-1.351076	2.391833	-0.015533
C	-0.528832	3.065232	-1.114574
C	-3.424612	-1.581990	0.559767
C	-5.501677	-0.279353	1.046267
C	0.520634	3.985396	-0.499648
C	0.133434	2.050819	-2.041658
C	-2.123179	-1.697602	-0.158678
C	-0.929613	-1.584163	0.429747
C	0.361452	-1.580146	-0.253208
C	0.373898	-1.874677	-1.720280
C	1.443639	-1.282887	0.492917
C	2.835820	-1.155206	0.036443
C	5.010903	-0.681443	0.827384
C	5.672400	-0.322385	2.137013
H	-4.417937	-0.230909	-0.791964
H	-2.691925	0.708892	1.489202
H	-3.986413	1.763198	0.993016
H	-3.119081	2.046783	-1.206807
H	-2.061191	0.664749	-1.075818
H	-1.766081	3.165375	0.640664
H	-0.679222	1.793225	0.611920
H	-1.209913	3.681368	-1.714327
H	-4.067763	-2.423432	0.281667
H	-3.258023	-1.660167	1.638868
H	-5.326939	-0.279707	2.124627
H	-6.100057	0.601811	0.811724
H	-6.102200	-1.159402	0.810013
H	0.065339	4.739071	0.145221
H	1.093368	4.508581	-1.266880
H	1.228751	3.416631	0.107541
H	-0.597096	1.448672	-2.582817
H	0.755765	2.546827	-2.788200
H	0.776048	1.366943	-1.480931
H	-2.181826	-1.836231	-1.234473
H	-0.899491	-1.432685	1.505278
H	-0.167314	-1.097115	-2.264043
H	-0.138536	-2.817760	-1.917245
H	1.375610	-1.931242	-2.127543
H	1.295865	-1.097766	1.550521
H	5.158249	0.107842	0.085993
H	5.438338	-1.597092	0.411038
H	6.741067	-0.176840	1.980484
H	5.266832	0.601120	2.549651
H	5.548073	-1.111422	2.878253

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	1.424863
O1	C17	1.338205
O2	C17	1.205449
C3	C8	1.541464
C3	H20	1.096992
C3	C9	1.524818
C3	C4	1.534996
C4	H21	1.096478
C4	H22	1.094273
C4	C5	1.527456
C5	C6	1.522559
C5	H24	1.091282
C5	H23	1.095545
C6	C7	1.528870
C6	H25	1.095989
C6	H26	1.097003
C7	C10	1.525193
C7	C11	1.525488
C7	H27	1.096904
C8	H29	1.094679
C8	H28	1.094992
C8	C12	1.491059
C9	H31	1.090651
C9	H30	1.092426
C9	H32	1.091297
C10	H34	1.091051
C10	H33	1.091410
C10	H35	1.092521
C11	H37	1.091167
C11	H38	1.093185
C11	H36	1.090462
C12	H39	1.086275
C12	C13	1.335557
C13	H40	1.086563
C13	C14	1.460580
C14	C15	1.496397
C14	C16	1.347662
C15	H43	1.082816
C15	H42	1.091233
C15	H41	1.092333
C16	C17	1.470659
C16	H44	1.083805
C18	H45	1.092860
C18	C19	1.510506
C18	H46	1.092913
C19	H48	1.089778
C19	H47	1.089832
C19	H49	1.089712

Total SCF energy

	Value	Units
Total Energy	-816.41112384	Eh
Nuclear Repulsion	1483.24449221	Eh
Electronic Energy	-2299.65561605	Eh
One Electron Energy	-4051.59046380	Eh
Two Electron Energy	1751.93484776	Eh
Potential Energy	-1628.89214767	Eh
Kinetic Energy	812.48102383	Eh
Virial Ratio	2.00483716
Dispersion correction	-0.022555715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67022	13.09439	-0.57583
y	13.40394	-13.26537	0.13857
z	-0.02669	0.48691	0.46022
μ [Debye]			1.90648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41112384	Eh
Final Single Point Energy	-816.43367956
Nuclear Repulsion	1483.24449221	Eh
Dispersion correction	-0.022555715	Eh

Report data

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