Hydroprene_CONF606_gas

Title:	Hydroprene_CONF606_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350967
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_CONF606_gas
O	4.465112	-2.139630	-0.606847
O	3.968733	-1.968208	1.567408
C	-2.999558	0.077888	-0.688720
C	-3.229808	0.828090	0.624844
C	-3.597984	2.303331	0.478126
C	-2.542840	3.121504	-0.258710
C	-2.776614	4.632907	-0.240504
C	-2.602394	-1.388358	-0.439248
C	-4.219709	0.135155	-1.600132
C	-1.588781	5.359641	-0.861966
C	-4.068597	5.021683	-0.951692
C	-1.362442	-1.531605	0.382230
C	-0.147342	-1.719578	-0.138802
C	1.102567	-1.794998	0.613982
C	1.019419	-1.691443	2.104612
C	2.236354	-1.941300	-0.099133
C	3.611298	-2.015246	0.416983
C	5.855968	-2.232973	-0.306595
C	6.266391	-3.631838	0.103785
H	-2.156655	0.544124	-1.210647
H	-2.325496	0.761974	1.237986
H	-4.018739	0.316747	1.188894
H	-3.737393	2.722805	1.479653
H	-4.567644	2.397580	-0.017148
H	-1.563348	2.910099	0.184939
H	-2.472502	2.793748	-1.302356
H	-2.855966	4.948310	0.807080
H	-2.458312	-1.879005	-1.405801
H	-3.434473	-1.904549	0.051740
H	-5.101901	-0.277651	-1.105025
H	-4.458191	1.156128	-1.899183
H	-4.056900	-0.437952	-2.514205
H	-1.717932	6.442332	-0.824315
H	-1.463208	5.080612	-1.910762
H	-0.658474	5.120042	-0.344570
H	-4.051775	4.694148	-1.994334
H	-4.948591	4.582397	-0.481541
H	-4.208473	6.103710	-0.951014
H	-1.473599	-1.437478	1.457327
H	-0.058536	-1.812705	-1.218059
H	0.565293	-0.740015	2.388497
H	1.986745	-1.765195	2.584931
H	0.375796	-2.480129	2.498626
H	2.152634	-2.004713	-1.177697
H	6.128878	-1.509459	0.463959
H	6.357474	-1.944927	-1.230562
H	7.349326	-3.671400	0.227464
H	5.813306	-3.922951	1.049505
H	5.991564	-4.363603	-0.655730

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	1.425954
O1	C17	1.338917
O2	C17	1.205591
C3	C4	1.530120
C3	C8	1.539433
C3	H20	1.095568
C3	C9	1.524047
C4	C5	1.527552
C4	H21	1.094575
C4	H22	1.096374
C5	H23	1.094737
C5	H24	1.092895
C5	C6	1.525013
C6	C7	1.529484
C6	H26	1.096161
C6	H25	1.095865
C7	C10	1.524895
C7	H27	1.096908
C7	C11	1.525174
C8	H29	1.095389
C8	H28	1.093489
C8	C12	1.494265
C9	H32	1.091095
C9	H31	1.090271
C9	H30	1.092613
C10	H34	1.092519
C10	H35	1.091136
C10	H33	1.091017
C11	H37	1.090139
C11	H36	1.093007
C11	H38	1.091031
C12	C13	1.335394
C12	H39	1.084919
C13	H40	1.086901
C13	C14	1.461042
C14	C15	1.496534
C14	C16	1.347372
C15	H42	1.082527
C15	H41	1.091804
C15	H43	1.091569
C16	H44	1.083665
C16	C17	1.470481
C18	C19	1.514491
C18	H46	1.090043
C18	H45	1.091653
C19	H47	1.090692
C19	H48	1.088310
C19	H49	1.089896

Total SCF energy

	Value	Units
Total Energy	-816.41222458	Eh
Nuclear Repulsion	1391.77893643	Eh
Electronic Energy	-2208.19116101	Eh
One Electron Energy	-3868.56500697	Eh
Two Electron Energy	1660.37384595	Eh
Potential Energy	-1628.89411115	Eh
Kinetic Energy	812.48188656	Eh
Virial Ratio	2.00483745
Dispersion correction	-0.019440430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50230	22.97718	-0.52512
y	19.38536	-19.27234	0.11302
z	-4.36128	3.92009	-0.44120
μ [Debye]			1.76683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41222458	Eh
Final Single Point Energy	-816.43166501
Nuclear Repulsion	1391.77893643	Eh
Dispersion correction	-0.019440430	Eh

Report data

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