Hydroprene_CONF50_gas

Title:	Hydroprene_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350986
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_CONF50_gas
O	3.940175	-1.404841	1.026172
O	3.447021	-1.569869	-1.145039
C	-4.167327	-0.365925	0.221524
C	-3.666547	1.068983	0.422038
C	-2.558783	1.527797	-0.520412
C	-2.170932	2.985683	-0.305495
C	-1.031070	3.473985	-1.201992
C	-3.190684	-1.438668	0.733780
C	-5.515727	-0.549339	0.912982
C	-0.860936	4.984183	-1.073205
C	0.284914	2.765136	-0.894873
C	-1.910019	-1.543564	-0.022570
C	-0.692482	-1.519343	0.525655
C	0.568404	-1.585571	-0.208859
C	0.494971	-1.730722	-1.696993
C	1.703750	-1.486343	0.510345
C	3.083638	-1.496386	0.002049
C	5.331260	-1.399840	0.714278
C	6.096006	-1.324709	2.014672
H	-4.315557	-0.529859	-0.853804
H	-3.337509	1.188939	1.461284
H	-4.518704	1.747546	0.304606
H	-2.885991	1.391382	-1.557587
H	-1.681615	0.894841	-0.393101
H	-3.051429	3.616726	-0.470504
H	-1.886735	3.138133	0.742972
H	-1.303065	3.253448	-2.241578
H	-3.699806	-2.408075	0.668639
H	-2.989687	-1.272047	1.796911
H	-5.912332	-1.554645	0.763223
H	-5.429706	-0.386168	1.989709
H	-6.254623	0.157196	0.533374
H	-0.594933	5.261751	-0.050533
H	-1.779434	5.514463	-1.329717
H	-0.071467	5.354658	-1.728873
H	1.087292	3.127332	-1.539119
H	0.589481	2.943402	0.139313
H	0.224962	1.685402	-1.034551
H	-2.010860	-1.649990	-1.099212
H	-0.612432	-1.407823	1.603356
H	1.470877	-1.803522	-2.159872
H	-0.025814	-0.873777	-2.130589
H	-0.082127	-2.618772	-1.960674
H	1.616339	-1.383597	1.585720
H	5.567501	-0.547818	0.071764
H	5.594411	-2.303505	0.159061
H	5.882230	-2.180394	2.654539
H	7.166342	-1.320392	1.809122
H	5.858970	-0.416176	2.567821

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	1.425630
O1	C17	1.338232
O2	C17	1.205511
C3	C4	1.532954
C3	H20	1.097805
C3	C8	1.538511
C3	C9	1.526413
C4	C5	1.525078
C4	H22	1.095632
C4	H21	1.096671
C5	C6	1.523827
C5	H23	1.096087
C5	H24	1.089158
C6	H25	1.095773
C6	H26	1.096947
C6	C7	1.530174
C7	H27	1.096976
C7	C10	1.525198
C7	C11	1.525976
C8	H28	1.096904
C8	H29	1.094719
C8	C12	1.491030
C9	H31	1.092413
C9	H30	1.091038
C9	H32	1.090533
C10	H34	1.091162
C10	H33	1.092547
C10	H35	1.091061
C11	H38	1.090381
C11	H36	1.090894
C11	H37	1.092740
C12	C13	1.335490
C12	H39	1.086579
C13	H40	1.086409
C13	C14	1.460729
C14	C15	1.496998
C14	C16	1.347632
C15	H41	1.082566
C15	H43	1.091422
C15	H42	1.092510
C16	H44	1.083803
C16	C17	1.470563
C18	H46	1.092760
C18	H45	1.092966
C18	C19	1.510465
C19	H49	1.089767
C19	H48	1.089903
C19	H47	1.089645

Total SCF energy

	Value	Units
Total Energy	-816.41229317	Eh
Nuclear Repulsion	1440.27270095	Eh
Electronic Energy	-2256.68499412	Eh
One Electron Energy	-3965.62764286	Eh
Two Electron Energy	1708.94264874	Eh
Potential Energy	-1628.89000834	Eh
Kinetic Energy	812.47771517	Eh
Virial Ratio	2.00484269
Dispersion correction	-0.020578633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.42916	15.87176	-0.55739
y	15.80426	-15.75097	0.05329
z	0.28141	0.19282	0.47423
μ [Debye]			1.86509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41229317	Eh
Final Single Point Energy	-816.4328718
Nuclear Repulsion	1440.27270095	Eh
Dispersion correction	-0.020578633	Eh

Report data

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