Hydroprene_CONF820_gas

Title:	Hydroprene_CONF820_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350944
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_CONF820_gas
O	4.779783	-1.899772	0.821244
O	3.912750	-3.417282	-0.575852
C	-2.679931	0.492647	0.006762
C	-3.692515	1.386167	0.726648
C	-4.182864	2.606671	-0.050120
C	-3.066745	3.551523	-0.481635
C	-3.540435	4.840218	-1.158077
C	-2.202436	-0.609619	0.967245
C	-3.247138	-0.085057	-1.283847
C	-4.313943	5.745302	-0.204660
C	-2.354933	5.593104	-1.753707
C	-1.128714	-1.474677	0.393256
C	0.164480	-1.351233	0.702525
C	1.259272	-2.142975	0.147426
C	0.914556	-3.205336	-0.848996
C	2.501284	-1.847717	0.577864
C	3.761966	-2.495658	0.186762
C	6.094607	-2.402208	0.595897
C	6.391723	-3.633419	1.427499
H	-1.798426	1.092158	-0.244815
H	-3.246825	1.730506	1.666426
H	-4.557666	0.777083	1.012265
H	-4.894277	3.138237	0.587098
H	-4.754112	2.293671	-0.929712
H	-2.450480	3.810899	0.388401
H	-2.399017	3.027354	-1.172879
H	-4.210355	4.560808	-1.980625
H	-3.061145	-1.228175	1.251810
H	-1.839232	-0.140129	1.885760
H	-3.553185	0.699835	-1.975811
H	-2.515675	-0.699605	-1.809495
H	-4.123560	-0.706948	-1.084347
H	-4.639270	6.657339	-0.707282
H	-3.689555	6.042505	0.641420
H	-5.205981	5.264015	0.196473
H	-1.813395	4.980963	-2.476534
H	-2.674069	6.502879	-2.264202
H	-1.647335	5.885399	-0.974291
H	-1.437363	-2.221916	-0.330486
H	0.448235	-0.597798	1.432590
H	1.785264	-3.737087	-1.211243
H	0.399332	-2.763336	-1.704023
H	0.228153	-3.928376	-0.404500
H	2.610965	-1.047155	1.299981
H	6.754955	-1.582743	0.879745
H	6.248536	-2.606997	-0.465286
H	7.437918	-3.914547	1.301184
H	6.223835	-3.443660	2.487544
H	5.780490	-4.480817	1.123086

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	1.339253
O1	C18	1.425477
O2	C17	1.205698
C3	C8	1.538025
C3	C4	1.530340
C3	C9	1.523528
C3	H20	1.095334
C4	H21	1.095624
C4	H22	1.095923
C4	C5	1.527560
C5	H24	1.094521
C5	C6	1.524688
C5	H23	1.093031
C6	H26	1.094729
C6	H25	1.097279
C6	C7	1.530585
C7	C11	1.525460
C7	H27	1.097018
C7	C10	1.525285
C8	H29	1.093621
C8	H28	1.095888
C8	C12	1.493542
C9	H30	1.090199
C9	H31	1.090419
C9	H32	1.093007
C10	H34	1.092722
C10	H35	1.090081
C10	H33	1.090999
C11	H37	1.090937
C11	H38	1.092529
C11	H36	1.091082
C12	H39	1.085096
C12	C13	1.335379
C13	H40	1.086819
C13	C14	1.460671
C14	C16	1.347237
C14	C15	1.496762
C15	H41	1.082642
C15	H42	1.091738
C15	H43	1.091564
C16	H44	1.083689
C16	C17	1.470411
C18	C19	1.515163
C18	H46	1.091669
C18	H45	1.090024
C19	H48	1.089904
C19	H47	1.090648
C19	H49	1.088281

Total SCF energy

	Value	Units
Total Energy	-816.41225931	Eh
Nuclear Repulsion	1368.11548268	Eh
Electronic Energy	-2184.52774198	Eh
One Electron Energy	-3821.20821740	Eh
Two Electron Energy	1636.68047541	Eh
Potential Energy	-1628.89159269	Eh
Kinetic Energy	812.47933339	Eh
Virial Ratio	2.00484065
Dispersion correction	-0.018977854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.85254	24.36526	-0.48728
y	22.03677	-21.51289	0.52388
z	-3.32762	3.62805	0.30043
μ [Debye]			1.97240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41225931	Eh
Final Single Point Energy	-816.43123716
Nuclear Repulsion	1368.11548268	Eh
Dispersion correction	-0.018977854	Eh

Report data

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