Hydroprene_CONF692_gas

Title:	Hydroprene_CONF692_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350960
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_CONF692_gas
O	4.220079	-1.704997	-0.411880
O	3.448973	-2.164967	1.632233
C	-3.702484	-0.215578	-0.653563
C	-2.858769	1.055328	-0.751094
C	-3.647990	2.346795	-0.570498
C	-2.839043	3.605036	-0.875314
C	-1.584667	3.814945	-0.023738
C	-2.875614	-1.455712	-1.041090
C	-4.351833	-0.375812	0.718260
C	-0.860459	5.083806	-0.460888
C	-1.906460	3.868522	1.465750
C	-1.720795	-1.722732	-0.133947
C	-0.439600	-1.647058	-0.503401
C	0.713347	-1.873321	0.365312
C	0.444517	-2.222992	1.795534
C	1.934404	-1.741608	-0.189125
C	3.237033	-1.900634	0.475402
C	5.559805	-1.819218	0.061731
C	6.485016	-1.544085	-1.100697
H	-4.506980	-0.141556	-1.395120
H	-2.365770	1.077257	-1.730248
H	-2.050463	1.002218	-0.014913
H	-4.050912	2.404735	0.444173
H	-4.520270	2.328756	-1.232396
H	-2.546396	3.587741	-1.930963
H	-3.488426	4.480198	-0.759384
H	-0.905229	2.972207	-0.193678
H	-2.517045	-1.339778	-2.067621
H	-3.539016	-2.327620	-1.039953
H	-5.085846	0.406782	0.908773
H	-4.873079	-1.331359	0.801662
H	-3.614371	-0.328880	1.522437
H	-0.597646	5.049721	-1.519461
H	0.061582	5.231245	0.103314
H	-1.486019	5.966021	-0.305571
H	-2.617365	4.669156	1.684345
H	-2.339580	2.935138	1.828129
H	-1.008353	4.057235	2.055764
H	-1.965269	-1.983113	0.891167
H	-0.215171	-1.386261	-1.534060
H	-0.157784	-3.131711	1.852159
H	-0.133120	-1.428884	2.272696
H	1.351088	-2.376659	2.366702
H	1.990624	-1.486811	-1.241091
H	5.729618	-2.819612	0.467783
H	5.732192	-1.109370	0.874538
H	6.337468	-2.260071	-1.908740
H	6.337969	-0.541277	-1.500895
H	7.520571	-1.622682	-0.769993

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	1.425559
O1	C17	1.338627
O2	C17	1.205425
C3	C4	1.528584
C3	C8	1.540073
C3	H20	1.096631
C3	C9	1.526181
C4	C5	1.524261
C4	H21	1.096481
C4	H22	1.094597
C5	H23	1.093280
C5	C6	1.526590
C5	H24	1.095129
C6	H25	1.095599
C6	H26	1.095923
C6	C7	1.530589
C7	C11	1.524794
C7	C10	1.524987
C7	H27	1.095775
C8	H28	1.093516
C8	C12	1.492587
C8	H29	1.095594
C9	H32	1.092133
C9	H30	1.089736
C9	H31	1.091661
C10	H35	1.092590
C10	H34	1.090973
C10	H33	1.091242
C11	H37	1.090925
C11	H36	1.092787
C11	H38	1.091020
C12	H39	1.085553
C12	C13	1.335546
C13	C14	1.461213
C13	H40	1.086573
C14	C16	1.347490
C14	C15	1.496688
C15	H43	1.082459
C15	H41	1.091670
C15	H42	1.091767
C16	C17	1.470961
C16	H44	1.083843
C18	H45	1.092933
C18	H46	1.092821
C18	C19	1.510944
C19	H49	1.089916
C19	H48	1.089681
C19	H47	1.089651

Total SCF energy

	Value	Units
Total Energy	-816.41290700	Eh
Nuclear Repulsion	1414.26273216	Eh
Electronic Energy	-2230.67563916	Eh
One Electron Energy	-3913.54306054	Eh
Two Electron Energy	1682.86742137	Eh
Potential Energy	-1628.88832753	Eh
Kinetic Energy	812.47542053	Eh
Virial Ratio	2.00484628
Dispersion correction	-0.019714386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.41012	17.93670	-0.47341
y	19.44637	-19.25809	0.18828
z	-1.13146	0.52862	-0.60284
μ [Debye]			2.00623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.412907	Eh
Final Single Point Energy	-816.43262139
Nuclear Repulsion	1414.26273216	Eh
Dispersion correction	-0.019714386	Eh

Report data

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