Hydroprene_CONF478_gas

Title:	Hydroprene_CONF478_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350992
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_CONF478_gas
O	3.950356	-1.192626	0.950250
O	3.440055	-1.666089	-1.171112
C	-4.138756	-0.113785	0.152459
C	-3.855714	1.280345	0.720151
C	-2.468770	1.873333	0.484532
C	-2.112396	2.040635	-0.988874
C	-0.867126	2.890044	-1.271717
C	-3.190478	-1.195447	0.705583
C	-5.588875	-0.489276	0.446695
C	-1.079993	4.361751	-0.929468
C	0.376425	2.345214	-0.576993
C	-1.906200	-1.337599	-0.040085
C	-0.685959	-1.314167	0.501089
C	0.567467	-1.461695	-0.233870
C	0.480887	-1.698078	-1.709495
C	1.710220	-1.349044	0.471160
C	3.085731	-1.430325	-0.043261
C	5.338468	-1.211640	0.625554
C	6.111304	-0.891169	1.883568
H	-4.021743	-0.081812	-0.937374
H	-4.046751	1.250394	1.799112
H	-4.600220	1.970628	0.308432
H	-1.710800	1.264817	0.982364
H	-2.443059	2.846760	0.982994
H	-1.964075	1.052810	-1.436307
H	-2.964718	2.483942	-1.517026
H	-0.692496	2.831827	-2.351982
H	-3.705278	-2.161904	0.645741
H	-3.001442	-1.021643	1.769666
H	-5.761308	-0.576806	1.521959
H	-6.279859	0.263692	0.065362
H	-5.856447	-1.443850	-0.008678
H	-1.952531	4.770224	-1.442372
H	-0.216016	4.959904	-1.222995
H	-1.225002	4.513578	0.141697
H	0.304934	2.436504	0.508439
H	0.539916	1.291143	-0.804231
H	1.268792	2.890264	-0.888545
H	-2.011583	-1.493737	-1.110225
H	-0.596326	-1.153724	1.572071
H	-0.040817	-0.867868	-2.191311
H	-0.101486	-2.598601	-1.912420
H	1.452696	-1.805597	-2.173979
H	1.634299	-1.162907	1.536129
H	5.549829	-0.480429	-0.158744
H	5.618189	-2.192650	0.233471
H	5.853327	0.094101	2.271078
H	5.926137	-1.626052	2.666466
H	7.179493	-0.895584	1.667204

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	1.425708
O1	C17	1.338335
O2	C17	1.205478
C3	C9	1.526569
C3	C8	1.541159
C3	H20	1.096563
C3	C4	1.531661
C4	H21	1.096152
C4	C5	1.526684
C4	H22	1.095579
C5	H24	1.093931
C5	H23	1.092084
C5	C6	1.525096
C6	H26	1.096320
C6	C7	1.533686
C6	H25	1.094529
C7	H27	1.095836
C7	C10	1.525899
C7	C11	1.525090
C8	H28	1.096649
C8	H29	1.094630
C8	C12	1.491844
C9	H30	1.092514
C9	H32	1.090950
C9	H31	1.090795
C10	H35	1.091546
C10	H33	1.091441
C10	H34	1.091055
C11	H38	1.091083
C11	H37	1.090611
C11	H36	1.091608
C12	H39	1.086593
C12	C13	1.335068
C13	C14	1.460481
C13	H40	1.086636
C14	C15	1.496944
C14	C16	1.347458
C15	H43	1.082459
C15	H42	1.091457
C15	H41	1.092506
C16	H44	1.083776
C16	C17	1.470805
C18	H46	1.092865
C18	H45	1.092916
C18	C19	1.510820
C19	H47	1.089712
C19	H49	1.089890
C19	H48	1.089619

Total SCF energy

	Value	Units
Total Energy	-816.40955408	Eh
Nuclear Repulsion	1472.15381580	Eh
Electronic Energy	-2288.56336989	Eh
One Electron Energy	-4029.38421127	Eh
Two Electron Energy	1740.82084139	Eh
Potential Energy	-1628.88788336	Eh
Kinetic Energy	812.47832928	Eh
Virial Ratio	2.00483856
Dispersion correction	-0.022748682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80461	16.29209	-0.51253
y	14.64508	-14.47184	0.17324
z	0.54925	-0.07414	0.47511
μ [Debye]			1.83014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40955408	Eh
Final Single Point Energy	-816.43230277
Nuclear Repulsion	1472.1538158	Eh
Dispersion correction	-0.022748682	Eh

Report data

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