Hydroprene_CONF152_gas

Title:	Hydroprene_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351102
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_CONF152_gas
O	4.005517	-1.158790	1.072325
O	3.486980	-2.636791	-0.524260
C	-3.998357	-0.475198	-0.244141
C	-3.258953	0.621125	-1.017801
C	-2.720821	1.775536	-0.180025
C	-2.001993	2.813635	-1.033633
C	-1.496657	4.040193	-0.271542
C	-3.116393	-1.145911	0.820727
C	-5.294126	0.027327	0.384470
C	-0.455572	3.677663	0.782891
C	-0.931107	5.070337	-1.243839
C	-1.856426	-1.714626	0.261996
C	-0.627927	-1.370450	0.656365
C	0.621210	-1.909056	0.123269
C	0.524886	-2.923087	-0.973222
C	1.766453	-1.449234	0.664031
C	3.139770	-1.837945	0.309146
C	5.397976	-1.388991	0.868505
C	5.950048	-0.588721	-0.293575
H	-4.267024	-1.247780	-0.974988
H	-3.933804	1.017568	-1.783928
H	-2.423861	0.170221	-1.563327
H	-2.034466	1.387559	0.577013
H	-3.536022	2.261846	0.365557
H	-1.156821	2.338606	-1.546344
H	-2.681215	3.148827	-1.825402
H	-2.354301	4.493881	0.240136
H	-3.695944	-1.952619	1.283870
H	-2.887455	-0.438667	1.622649
H	-5.107710	0.766901	1.164921
H	-5.940881	0.491483	-0.361456
H	-5.853829	-0.790475	0.841183
H	0.404535	3.181242	0.326692
H	-0.854349	3.009800	1.546803
H	-0.086415	4.567846	1.294540
H	-0.069721	4.667468	-1.781740
H	-1.672190	5.369324	-1.986750
H	-0.601207	5.971680	-0.725153
H	-1.981474	-2.453198	-0.525273
H	-0.528336	-0.629513	1.445058
H	-0.034602	-3.795068	-0.628941
H	1.494091	-3.255638	-1.322484
H	-0.024622	-2.507618	-1.820110
H	1.694655	-0.711071	1.454426
H	5.592785	-2.453958	0.729931
H	5.868926	-1.079393	1.801435
H	5.525803	-0.912875	-1.242092
H	5.754913	0.476226	-0.168592
H	7.030822	-0.724533	-0.348541

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	1.339108
O1	C18	1.426000
O2	C17	1.205519
C3	C4	1.532055
C3	H20	1.096906
C3	C9	1.525353
C3	C8	1.536769
C4	H22	1.094665
C4	C5	1.524506
C4	H21	1.095236
C5	C6	1.524142
C5	H24	1.094856
C5	H23	1.093031
C6	C7	1.529899
C6	H26	1.095716
C6	H25	1.096741
C7	H27	1.096905
C7	C11	1.525256
C7	C10	1.525488
C8	C12	1.491018
C8	H28	1.095974
C8	H29	1.093474
C9	H30	1.091249
C9	H32	1.091171
C9	H31	1.090935
C10	H34	1.090241
C10	H35	1.091095
C10	H33	1.092857
C11	H37	1.091107
C11	H38	1.091003
C11	H36	1.092532
C12	H39	1.086701
C12	C13	1.335363
C13	C14	1.461038
C13	H40	1.086712
C14	C15	1.496606
C14	C16	1.347383
C15	H43	1.091693
C15	H41	1.091745
C15	H42	1.082558
C16	C17	1.470727
C16	H44	1.083865
C18	H46	1.089956
C18	H45	1.091471
C18	C19	1.515139
C19	H48	1.089867
C19	H47	1.088460
C19	H49	1.090660

Total SCF energy

	Value	Units
Total Energy	-816.41345298	Eh
Nuclear Repulsion	1430.48877465	Eh
Electronic Energy	-2246.90222763	Eh
One Electron Energy	-3946.02216782	Eh
Two Electron Energy	1699.11994019	Eh
Potential Energy	-1628.89139936	Eh
Kinetic Energy	812.47794638	Eh
Virial Ratio	2.00484383
Dispersion correction	-0.020080900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.21728	16.64014	-0.57713
y	19.21006	-18.80521	0.40485
z	-3.68063	3.93119	0.25056
μ [Debye]			1.90170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41345298	Eh
Final Single Point Energy	-816.43353388
Nuclear Repulsion	1430.48877465	Eh
Dispersion correction	-0.020080900	Eh

Report data

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