Hydroprene_CONF348_gas

Title:	Hydroprene_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351030
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_CONF348_gas
O	4.397464	-2.452682	1.438355
O	4.218749	-1.967389	-0.733349
C	-3.247287	0.099882	0.121250
C	-2.488378	1.244487	0.794676
C	-2.951107	2.650779	0.421121
C	-2.761221	2.980767	-1.056047
C	-2.938994	4.458730	-1.406242
C	-2.558908	-1.246368	0.395114
C	-4.704444	0.046214	0.565832
C	-2.561260	4.710944	-2.862069
C	-4.357505	4.947414	-1.129962
C	-1.202976	-1.341353	-0.219683
C	-0.075338	-1.600361	0.446690
C	1.259820	-1.687045	-0.141618
C	1.386762	-1.437718	-1.612193
C	2.277912	-1.982667	0.689977
C	3.701371	-2.119644	0.344656
C	5.804249	-2.626977	1.289591
C	6.361171	-3.038031	2.632424
H	-3.229193	0.255969	-0.964195
H	-1.423077	1.157639	0.558691
H	-2.563762	1.116400	1.880657
H	-2.377142	3.366984	1.017905
H	-3.994739	2.795603	0.712950
H	-1.754065	2.668787	-1.355861
H	-3.452006	2.390501	-1.669269
H	-2.251973	5.035707	-0.775039
H	-3.186427	-2.046011	-0.015389
H	-2.501021	-1.421942	1.474087
H	-4.778752	-0.111499	1.644367
H	-5.236789	0.968473	0.332300
H	-5.239601	-0.768634	0.075638
H	-2.641092	5.768391	-3.118597
H	-3.217792	4.158774	-3.538616
H	-1.536727	4.397829	-3.069346
H	-5.085277	4.376694	-1.712301
H	-4.629972	4.853779	-0.078481
H	-4.472860	5.997765	-1.401830
H	-1.165950	-1.175818	-1.293061
H	-0.135539	-1.761757	1.519436
H	0.998078	-0.447809	-1.858613
H	0.787314	-2.161325	-2.168007
H	2.409899	-1.501337	-1.960021
H	2.048341	-2.144690	1.736726
H	6.261889	-1.696420	0.944167
H	6.011080	-3.386907	0.532023
H	7.439558	-3.175742	2.555168
H	6.175007	-2.279822	3.392611
H	5.928216	-3.978015	2.973601

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	1.425326
O1	C17	1.338521
O2	C17	1.205386
C3	C8	1.536638
C3	H20	1.096759
C3	C9	1.524415
C3	C4	1.529564
C4	C5	1.526866
C4	H22	1.096104
C4	H21	1.094577
C5	H24	1.093300
C5	H23	1.094777
C5	C6	1.525442
C6	C7	1.529253
C6	H26	1.096193
C6	H25	1.096167
C7	H27	1.096958
C7	C10	1.525033
C7	C11	1.525554
C8	H29	1.094696
C8	H28	1.096231
C8	C12	1.491827
C9	H30	1.092535
C9	H31	1.090179
C9	H32	1.091174
C10	H33	1.091043
C10	H34	1.092539
C10	H35	1.091179
C11	H38	1.091080
C11	H37	1.090238
C11	H36	1.092928
C12	H39	1.086698
C12	C13	1.335180
C13	H40	1.086488
C13	C14	1.461598
C14	C15	1.496953
C14	C16	1.347388
C15	H41	1.091658
C15	H43	1.082516
C15	H42	1.091730
C16	C17	1.471137
C16	H44	1.083807
C18	H46	1.092786
C18	C19	1.510738
C18	H45	1.093018
C19	H48	1.089689
C19	H47	1.089886
C19	H49	1.089689

Total SCF energy

	Value	Units
Total Energy	-816.41405724	Eh
Nuclear Repulsion	1382.55657010	Eh
Electronic Energy	-2198.97062734	Eh
One Electron Energy	-3850.09696156	Eh
Two Electron Energy	1651.12633422	Eh
Potential Energy	-1628.88913476	Eh
Kinetic Energy	812.47507752	Eh
Virial Ratio	2.00484812
Dispersion correction	-0.019057736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24584	24.66474	-0.58110
y	19.92965	-19.85345	0.07620
z	-3.27684	3.75439	0.47755
μ [Debye]			1.92160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41405724	Eh
Final Single Point Energy	-816.43311498
Nuclear Repulsion	1382.5565701	Eh
Dispersion correction	-0.019057736	Eh

Report data

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