Hydroprene_CONF321_gas

Title:	Hydroprene_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351042
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_CONF321_gas
O	4.868770	-3.357311	-0.464047
O	4.344061	-3.127756	1.698930
C	-1.971738	1.040319	-0.120058
C	-3.245137	1.459081	-0.856414
C	-3.791991	2.827270	-0.464029
C	-5.126810	3.124739	-1.139501
C	-5.766995	4.473552	-0.792700
C	-1.620953	-0.413558	-0.472492
C	-0.799406	1.969195	-0.414886
C	-6.123032	4.581576	0.687125
C	-4.908007	5.654566	-1.234159
C	-0.508509	-0.968451	0.350416
C	0.644438	-1.431598	-0.137944
C	1.747968	-1.972819	0.652316
C	1.586138	-2.001658	2.140085
C	2.827584	-2.410377	-0.024433
C	4.059180	-2.986800	0.535951
C	6.136868	-3.916097	-0.130329
C	7.172526	-2.849871	0.161954
H	-2.180070	1.080773	0.957167
H	-4.020431	0.707375	-0.670751
H	-3.058562	1.435706	-1.936743
H	-3.067113	3.603552	-0.721669
H	-3.905471	2.864084	0.624191
H	-4.992454	3.069823	-2.225372
H	-5.835443	2.328176	-0.887285
H	-6.704475	4.522773	-1.357851
H	-1.376093	-0.484217	-1.537060
H	-2.512267	-1.032567	-0.317805
H	-0.589578	1.998575	-1.487163
H	-0.997287	2.990161	-0.089372
H	0.110526	1.638446	0.086255
H	-6.686573	5.493795	0.888503
H	-5.232438	4.609372	1.317637
H	-6.734106	3.738732	1.014962
H	-5.435717	6.598488	-1.090181
H	-3.979574	5.715611	-0.663533
H	-4.643120	5.584547	-2.290613
H	-0.677882	-0.973562	1.423721
H	0.794471	-1.409507	-1.213805
H	0.714764	-2.601394	2.409671
H	1.406130	-0.993138	2.516998
H	2.452265	-2.407108	2.647229
H	2.810885	-2.342144	-1.105930
H	6.423950	-4.494387	-1.008549
H	6.042904	-4.604702	0.711086
H	8.145989	-3.318207	0.311797
H	7.264505	-2.150040	-0.668502
H	6.929960	-2.290932	1.064037

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	1.425371
O1	C17	1.338921
O2	C17	1.205631
C3	C8	1.536561
C3	H20	1.097931
C3	C4	1.529420
C3	C9	1.524499
C4	H22	1.096571
C4	H21	1.095725
C4	C5	1.524781
C5	C6	1.525284
C5	H24	1.094740
C5	H23	1.092904
C6	C7	1.532777
C6	H26	1.095576
C6	H25	1.095529
C7	H27	1.095759
C7	C11	1.525628
C7	C10	1.525881
C8	H29	1.096148
C8	H28	1.094648
C8	C12	1.490844
C9	H31	1.089719
C9	H32	1.090190
C9	H30	1.093009
C10	H34	1.091547
C10	H33	1.090997
C10	H35	1.091455
C11	H36	1.090961
C11	H38	1.091404
C11	H37	1.091480
C12	H39	1.086599
C12	C13	1.335023
C13	H40	1.086497
C13	C14	1.461236
C14	C15	1.496822
C14	C16	1.347226
C15	H42	1.091595
C15	H43	1.082479
C15	H41	1.091628
C16	H44	1.083776
C16	C17	1.470756
C18	C19	1.514878
C18	H45	1.090003
C18	H46	1.091323
C19	H49	1.088579
C19	H47	1.090606
C19	H48	1.089899

Total SCF energy

	Value	Units
Total Energy	-816.41309547	Eh
Nuclear Repulsion	1348.19635639	Eh
Electronic Energy	-2164.60945186	Eh
One Electron Energy	-3781.40218724	Eh
Two Electron Energy	1616.79273539	Eh
Potential Energy	-1628.89284451	Eh
Kinetic Energy	812.47974904	Eh
Virial Ratio	2.00484116
Dispersion correction	-0.018770485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.70419	27.17128	-0.53291
y	27.04216	-26.70121	0.34095
z	-3.21509	2.71438	-0.50072
μ [Debye]			2.05077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41309547	Eh
Final Single Point Energy	-816.43186595
Nuclear Repulsion	1348.19635639	Eh
Dispersion correction	-0.018770485	Eh

Report data

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