Hydroprene_CONF326_gas

Title:	Hydroprene_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351039
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_CONF326_gas
O	3.950098	-0.625724	0.516878
O	3.420290	-2.245036	-0.931928
C	-4.050814	-0.422079	-0.143655
C	-3.301813	0.605688	-0.997162
C	-2.633393	1.742876	-0.231271
C	-1.773885	2.609765	-1.145620
C	-0.950725	3.698322	-0.449739
C	-3.136741	-1.112404	0.884447
C	-5.267390	0.174739	0.554296
C	-1.826596	4.717360	0.271614
C	0.099537	3.114466	0.492142
C	-1.895322	-1.668466	0.273472
C	-0.661563	-1.255475	0.574775
C	0.575162	-1.726805	-0.042096
C	0.465696	-2.797332	-1.081777
C	1.720341	-1.143603	0.363421
C	3.082727	-1.430552	-0.109677
C	5.334543	-0.766875	0.206313
C	5.978477	-1.919343	0.949816
H	-4.410482	-1.197784	-0.830476
H	-3.998783	1.025118	-1.730379
H	-2.536577	0.086089	-1.582442
H	-2.007631	1.329649	0.563246
H	-3.390618	2.356329	0.264872
H	-1.087266	1.958566	-1.697206
H	-2.415007	3.077180	-1.900918
H	-0.413702	4.231154	-1.242530
H	-3.704580	-1.920423	1.358433
H	-2.877116	-0.413912	1.684581
H	-5.944215	0.642457	-0.162231
H	-5.832380	-0.590010	1.089823
H	-4.980103	0.935684	1.281795
H	-2.582289	5.138252	-0.394196
H	-1.229866	5.545661	0.656712
H	-2.346371	4.272664	1.122296
H	0.721157	2.372277	-0.012428
H	0.760473	3.894237	0.873529
H	-0.355570	2.629982	1.358292
H	-2.038764	-2.432609	-0.485632
H	-0.548203	-0.486279	1.334013
H	1.428924	-3.110499	-1.463851
H	-0.137203	-2.442061	-1.920034
H	-0.045328	-3.669482	-0.670211
H	1.656759	-0.371852	1.121983
H	5.782871	0.179242	0.509357
H	5.474424	-0.876634	-0.870644
H	5.834563	-1.825383	2.026064
H	5.579799	-2.879037	0.626544
H	7.051877	-1.922638	0.756811

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	1.425855
O1	C17	1.338899
O2	C17	1.205583
C3	C4	1.531594
C3	H20	1.096723
C3	C9	1.524265
C3	C8	1.539179
C4	H22	1.094588
C4	C5	1.525310
C4	H21	1.095124
C5	H23	1.092516
C5	H24	1.093559
C5	C6	1.525216
C6	C7	1.531927
C6	H26	1.095440
C6	H25	1.095332
C7	H27	1.095820
C7	C11	1.526787
C7	C10	1.525103
C8	C12	1.491180
C8	H28	1.095444
C8	H29	1.093394
C9	H32	1.091250
C9	H31	1.091258
C9	H30	1.090992
C10	H34	1.091086
C10	H35	1.091595
C10	H33	1.091570
C11	H36	1.091717
C11	H37	1.091025
C11	H38	1.091816
C12	H39	1.086614
C12	C13	1.335480
C13	C14	1.460195
C13	H40	1.086718
C14	C16	1.347592
C14	C15	1.496311
C15	H41	1.082526
C15	H42	1.091961
C15	H43	1.091411
C16	H44	1.084001
C16	C17	1.470462
C18	H45	1.089941
C18	H46	1.091536
C18	C19	1.515134
C19	H47	1.089885
C19	H49	1.090619
C19	H48	1.088330

Total SCF energy

	Value	Units
Total Energy	-816.41126602	Eh
Nuclear Repulsion	1457.30628771	Eh
Electronic Energy	-2273.71755373	Eh
One Electron Energy	-3999.69543519	Eh
Two Electron Energy	1725.97788146	Eh
Potential Energy	-1628.89773910	Eh
Kinetic Energy	812.48647308	Eh
Virial Ratio	2.00483059
Dispersion correction	-0.021579535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.35262	16.84091	-0.51171
y	14.65980	-14.32328	0.33652
z	1.61174	-1.33424	0.27750
μ [Debye]			1.70905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41126602	Eh
Final Single Point Energy	-816.43284555
Nuclear Repulsion	1457.30628771	Eh
Dispersion correction	-0.021579535	Eh

Report data

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