Hydroprene_CONF1198_gas

Title:	Hydroprene_CONF1198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351118
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_CONF1198_gas
O	5.150933	-2.450517	0.543642
O	3.698196	-3.987400	1.260661
C	-2.274216	0.707644	-0.210531
C	-3.200042	1.706798	-0.905900
C	-4.398661	2.139088	-0.065690
C	-5.299142	3.176616	-0.748877
C	-5.054020	4.628500	-0.330078
C	-1.278654	0.107184	-1.216496
C	-1.536509	1.334983	0.967685
C	-3.622130	5.088712	-0.580214
C	-6.042264	5.554390	-1.031168
C	-0.498602	-1.025589	-0.640263
C	0.828606	-1.052293	-0.497670
C	1.596303	-2.142856	0.100564
C	0.834983	-3.329582	0.603404
C	2.933826	-1.991029	0.157571
C	3.915111	-2.933642	0.717261
C	6.236447	-3.241397	1.021835
C	7.516127	-2.499133	0.714731
H	-2.894505	-0.115065	0.169598
H	-3.580725	1.257271	-1.829646
H	-2.616512	2.578665	-1.218958
H	-4.069742	2.530902	0.901573
H	-4.983739	1.244687	0.166906
H	-5.196313	3.094652	-1.837602
H	-6.345815	2.942317	-0.535964
H	-5.240653	4.692748	0.749022
H	-0.605468	0.888760	-1.582136
H	-1.838466	-0.255165	-2.086025
H	-0.917329	2.171564	0.633948
H	-2.223346	1.714554	1.723742
H	-0.878236	0.618123	1.458700
H	-2.895457	4.499250	-0.019672
H	-3.490014	6.130142	-0.282353
H	-3.364222	5.015504	-1.639538
H	-5.895836	5.535774	-2.113539
H	-7.074855	5.261530	-0.834318
H	-5.924130	6.587735	-0.701800
H	-1.090484	-1.870517	-0.298728
H	1.402543	-0.196034	-0.840656
H	0.254003	-3.773722	-0.206984
H	0.122893	-3.018338	1.370216
H	1.477451	-4.092328	1.024386
H	3.359263	-1.081788	-0.250778
H	6.227808	-4.221328	0.537990
H	6.131924	-3.412329	2.096200
H	7.544057	-1.528348	1.208942
H	8.368942	-3.078299	1.068538
H	7.640763	-2.341824	-0.356241

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	1.425658
O1	C17	1.338211
O2	C17	1.205297
C3	C8	1.537420
C3	C4	1.529379
C3	H20	1.098229
C3	C9	1.525109
C4	C5	1.526275
C4	H22	1.094835
C4	H21	1.095582
C5	H23	1.094214
C5	H24	1.093787
C5	C6	1.534299
C6	H25	1.096638
C6	C7	1.530831
C6	H26	1.093505
C7	C10	1.524688
C7	H27	1.097003
C7	C11	1.524935
C8	C12	1.491208
C8	H28	1.094410
C8	H29	1.095795
C9	H31	1.089698
C9	H30	1.092992
C9	H32	1.090095
C10	H34	1.091216
C10	H33	1.090746
C10	H35	1.092723
C11	H38	1.090982
C11	H36	1.092389
C11	H37	1.091220
C12	C13	1.335113
C12	H39	1.086680
C13	H40	1.086380
C13	C14	1.461701
C14	C16	1.347319
C14	C15	1.496922
C15	H41	1.091571
C15	H42	1.091763
C15	H43	1.082484
C16	H44	1.083727
C16	C17	1.471289
C18	H46	1.092887
C18	C19	1.510910
C18	H45	1.092907
C19	H49	1.089615
C19	H48	1.089911
C19	H47	1.089701

Total SCF energy

	Value	Units
Total Energy	-816.41130502	Eh
Nuclear Repulsion	1352.78210914	Eh
Electronic Energy	-2169.19341416	Eh
One Electron Energy	-3790.52706235	Eh
Two Electron Energy	1621.33364819	Eh
Potential Energy	-1628.88674930	Eh
Kinetic Energy	812.47544428	Eh
Virial Ratio	2.00484428
Dispersion correction	-0.019001065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.75403	26.44771	-0.30632
y	25.98654	-25.32524	0.66129
z	-3.48849	3.21068	-0.27781
μ [Debye]			1.98247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41130502	Eh
Final Single Point Energy	-816.43030608
Nuclear Repulsion	1352.78210914	Eh
Dispersion correction	-0.019001065	Eh

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