Hydroprene_CONF547_gas

Title:	Hydroprene_CONF547_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350978
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_CONF547_gas
O	3.897679	-0.898485	0.484631
O	3.300056	-2.495025	-0.956569
C	-4.081428	-0.362214	-0.153152
C	-3.283013	0.637714	-0.994912
C	-2.560219	1.732375	-0.216611
C	-1.654542	2.561562	-1.121424
C	-0.761020	3.584526	-0.412836
C	-3.204774	-1.099036	0.875592
C	-5.276497	0.281511	0.539650
C	-1.566357	4.647218	0.327712
C	0.252260	2.920663	0.516619
C	-1.986424	-1.706059	0.266657
C	-0.736305	-1.348604	0.571443
C	0.478323	-1.869364	-0.049637
C	0.322373	-2.933064	-1.090502
C	1.647972	-1.334818	0.352782
C	2.995102	-1.670023	-0.132474
C	5.266701	-1.088380	0.135751
C	6.090460	-0.129855	0.963551
H	-4.469787	-1.116899	-0.847735
H	-3.957731	1.098519	-1.723981
H	-2.543353	0.087904	-1.585386
H	-1.958363	1.279415	0.574292
H	-3.285729	2.379342	0.284464
H	-1.012435	1.878840	-1.688322
H	-2.269554	3.080860	-1.864431
H	-0.193172	4.093186	-1.199968
H	-3.810579	-1.884094	1.340981
H	-2.918872	-0.418122	1.681982
H	-4.963244	1.026756	1.272817
H	-5.928362	0.780182	-0.179106
H	-5.876476	-0.461353	1.067857
H	-2.292994	5.128904	-0.329036
H	-0.915498	5.427043	0.726121
H	-2.113451	4.222751	1.171557
H	-0.230378	2.461893	1.381858
H	0.817393	2.140827	0.002332
H	0.968151	3.649138	0.900181
H	-2.161339	-2.458985	-0.497017
H	-0.589313	-0.588748	1.334394
H	1.271012	-3.283471	-1.476869
H	-0.269986	-2.553490	-1.925588
H	-0.220417	-3.785223	-0.677710
H	1.619240	-0.563061	1.113603
H	5.410258	-0.906163	-0.932283
H	5.562542	-2.122878	0.327216
H	7.146232	-0.251990	0.722252
H	5.820080	0.906614	0.763431
H	5.968162	-0.315573	2.030304

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	1.338183
O1	C18	1.425482
O2	C17	1.205304
C3	C4	1.531627
C3	H20	1.096730
C3	C9	1.523990
C3	C8	1.539397
C4	H22	1.094554
C4	C5	1.525276
C4	H21	1.095047
C5	H23	1.092214
C5	H24	1.093621
C5	C6	1.525283
C6	C7	1.531971
C6	H26	1.095431
C6	H25	1.095347
C7	H27	1.095793
C7	C11	1.526872
C7	C10	1.525219
C8	C12	1.491193
C8	H28	1.095401
C8	H29	1.093457
C9	H30	1.091353
C9	H32	1.091249
C9	H31	1.090968
C10	H34	1.091089
C10	H35	1.091585
C10	H33	1.091486
C11	H38	1.091007
C11	H37	1.091792
C11	H36	1.091809
C12	H39	1.086596
C12	C13	1.335465
C13	C14	1.460223
C13	H40	1.086776
C14	C16	1.347501
C14	C15	1.496388
C15	H41	1.082580
C15	H42	1.091941
C15	H43	1.091418
C16	C17	1.470576
C16	H44	1.084105
C18	H46	1.092871
C18	H45	1.092936
C18	C19	1.510828
C19	H49	1.089683
C19	H48	1.089689
C19	H47	1.089861

Total SCF energy

	Value	Units
Total Energy	-816.41176292	Eh
Nuclear Repulsion	1456.89834492	Eh
Electronic Energy	-2273.31010784	Eh
One Electron Energy	-3998.83468343	Eh
Two Electron Energy	1725.52457559	Eh
Potential Energy	-1628.89746758	Eh
Kinetic Energy	812.48570466	Eh
Virial Ratio	2.00483216
Dispersion correction	-0.021415583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.30496	15.81295	-0.49201
y	17.84772	-17.39386	0.45387
z	1.78152	-1.49590	0.28561
μ [Debye]			1.84983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41176292	Eh
Final Single Point Energy	-816.4331785
Nuclear Repulsion	1456.89834492	Eh
Dispersion correction	-0.021415583	Eh

Report data

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