Hydroprene_CONF37_gas

Title:	Hydroprene_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351025
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_CONF37_gas
O	3.984135	-0.844595	1.141158
O	3.551550	-1.623555	-0.910510
C	-4.094613	-0.349290	0.150073
C	-3.515128	1.063855	-0.004366
C	-2.711745	1.297554	-1.279774
C	-2.274058	2.747673	-1.471900
C	-1.342372	3.315853	-0.398545
C	-3.116895	-1.322989	0.828386
C	-5.395686	-0.315024	0.947133
C	-0.053511	2.510567	-0.273987
C	-1.034109	4.779319	-0.698091
C	-1.828994	-1.526807	0.107671
C	-0.622953	-1.290120	0.631331
C	0.653888	-1.476793	-0.053152
C	0.617421	-1.989960	-1.458830
C	1.768637	-1.160087	0.634635
C	3.159939	-1.251976	0.167459
C	5.386500	-0.872669	0.885802
C	5.981952	-2.250901	1.088956
H	-4.323769	-0.740415	-0.849333
H	-2.907343	1.296764	0.877074
H	-4.339187	1.785986	0.007520
H	-3.330010	1.010941	-2.136721
H	-1.840781	0.638853	-1.309807
H	-1.777142	2.838692	-2.444422
H	-3.166888	3.380200	-1.533428
H	-1.860674	3.279001	0.566453
H	-3.616850	-2.294272	0.922082
H	-2.921285	-0.978998	1.849186
H	-5.822088	-1.312217	1.067774
H	-5.232530	0.096893	1.945662
H	-6.143846	0.306978	0.454620
H	-0.235744	1.479362	0.030781
H	0.617032	2.951886	0.464977
H	0.483350	2.481251	-1.225455
H	-0.405449	5.221403	0.076314
H	-0.504149	4.880442	-1.648162
H	-1.945289	5.376273	-0.764431
H	-1.910205	-1.898728	-0.909832
H	-0.567522	-0.917172	1.650458
H	1.605023	-2.122974	-1.881503
H	0.062289	-1.296348	-2.094461
H	0.091791	-2.945730	-1.496513
H	1.653998	-0.794125	1.648338
H	5.811188	-0.165890	1.598611
H	5.598810	-0.505420	-0.119876
H	5.774272	-2.627824	2.090289
H	5.600366	-2.964453	0.360943
H	7.064883	-2.201091	0.970018

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	1.425701
O1	C17	1.339159
O2	C17	1.205590
C3	C8	1.537573
C3	H20	1.097408
C3	C9	1.526195
C3	C4	1.535133
C4	H21	1.095712
C4	H22	1.095759
C4	C5	1.525354
C5	H23	1.094878
C5	C6	1.526869
C5	H24	1.092414
C6	H25	1.095906
C6	H26	1.095911
C6	C7	1.530672
C7	C11	1.525282
C7	H27	1.096000
C7	C10	1.524848
C8	H29	1.094818
C8	H28	1.096414
C8	C12	1.489853
C9	H31	1.092408
C9	H30	1.091223
C9	H32	1.090504
C10	H35	1.092873
C10	H33	1.090631
C10	H34	1.091081
C11	H38	1.091331
C11	H36	1.091034
C11	H37	1.092574
C12	C13	1.335955
C12	H39	1.086385
C13	H40	1.086638
C13	C14	1.460714
C14	C15	1.496864
C14	C16	1.347597
C15	H42	1.092381
C15	H43	1.091423
C15	H41	1.082452
C16	C17	1.470516
C16	H44	1.083819
C18	H45	1.089951
C18	H46	1.091483
C18	C19	1.515044
C19	H47	1.089894
C19	H49	1.090581
C19	H48	1.088470

Total SCF energy

	Value	Units
Total Energy	-816.41133867	Eh
Nuclear Repulsion	1460.32035094	Eh
Electronic Energy	-2276.73168960	Eh
One Electron Energy	-4005.74928324	Eh
Two Electron Energy	1729.01759363	Eh
Potential Energy	-1628.88681037	Eh
Kinetic Energy	812.47547170	Eh
Virial Ratio	2.00484429
Dispersion correction	-0.021957625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31522	16.73298	-0.58224
y	12.74176	-12.65650	0.08526
z	-1.66050	2.09037	0.42986
μ [Debye]			1.85230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41133867	Eh
Final Single Point Energy	-816.43329629
Nuclear Repulsion	1460.32035094	Eh
Dispersion correction	-0.021957625	Eh

Report data

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