Hydroprene_CONF46_gas

Title:	Hydroprene_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350997
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_CONF46_gas
O	3.936913	-0.842206	1.001392
O	3.539104	-1.683483	-1.033288
C	-4.070830	-0.382557	-0.185153
C	-3.393062	0.940129	-0.560832
C	-2.922499	1.796370	0.609086
C	-2.387182	3.163158	0.184672
C	-1.183248	3.154573	-0.760723
C	-3.150820	-1.313736	0.619851
C	-5.390650	-0.177473	0.551464
C	-0.794574	4.583714	-1.124638
C	0.008236	2.410091	-0.168256
C	-1.858054	-1.590515	-0.069870
C	-0.654999	-1.338980	0.452408
C	0.629485	-1.553295	-0.209231
C	0.611879	-2.121282	-1.593841
C	1.733176	-1.202344	0.479337
C	3.130801	-1.290272	0.030723
C	5.342005	-0.844320	0.759637
C	5.966626	-2.204177	0.995116
H	-4.300197	-0.893333	-1.128415
H	-4.092227	1.523012	-1.170855
H	-2.542148	0.722526	-1.213041
H	-2.157305	1.263121	1.180324
H	-3.750410	1.961764	1.304352
H	-3.199555	3.726551	-0.287786
H	-2.116731	3.728137	1.083893
H	-1.472395	2.646827	-1.687836
H	-3.680657	-2.259365	0.782169
H	-2.964456	-0.895922	1.613201
H	-5.245180	0.289153	1.527012
H	-6.067254	0.459326	-0.020257
H	-5.898839	-1.128019	0.721425
H	0.032435	4.601830	-1.835999
H	-0.479152	5.142009	-0.240117
H	-1.628909	5.124544	-1.574549
H	-0.210254	1.357866	0.014347
H	0.867713	2.444164	-0.839271
H	0.315517	2.856324	0.781005
H	-1.935030	-2.006813	-1.070749
H	-0.608463	-0.920594	1.454468
H	0.062290	-1.455272	-2.262243
H	0.090034	-3.079885	-1.600879
H	1.605207	-2.266380	-1.999037
H	1.602183	-0.799499	1.476883
H	5.743657	-0.114533	1.462578
H	5.555792	-0.491512	-0.250955
H	5.749815	-2.570451	1.998461
H	5.616188	-2.938177	0.271917
H	7.050044	-2.129155	0.895245

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	1.425740
O1	C17	1.338947
O2	C17	1.205589
C3	C4	1.532972
C3	C9	1.525316
C3	H20	1.096925
C3	C8	1.536732
C4	H21	1.095770
C4	C5	1.524233
C4	H22	1.093975
C5	C6	1.528006
C5	H24	1.093703
C5	H23	1.093704
C6	H25	1.095709
C6	H26	1.095876
C6	C7	1.530785
C7	H27	1.095879
C7	C10	1.525105
C7	C11	1.524764
C8	H28	1.096033
C8	H29	1.093638
C8	C12	1.491163
C9	H30	1.091144
C9	H32	1.091183
C9	H31	1.090950
C10	H35	1.091344
C10	H33	1.091012
C10	H34	1.092503
C11	H36	1.090073
C11	H37	1.090928
C11	H38	1.092997
C12	C13	1.335435
C12	H39	1.086733
C13	H40	1.086893
C13	C14	1.460683
C14	C15	1.496684
C14	C16	1.347378
C15	H41	1.091961
C15	H42	1.091463
C15	H43	1.082561
C16	C17	1.470490
C16	H44	1.083763
C18	H45	1.089972
C18	H46	1.091547
C18	C19	1.514864
C19	H47	1.089892
C19	H49	1.090595
C19	H48	1.088384

Total SCF energy

	Value	Units
Total Energy	-816.41237040	Eh
Nuclear Repulsion	1464.78371235	Eh
Electronic Energy	-2281.19608275	Eh
One Electron Energy	-4014.67130073	Eh
Two Electron Energy	1733.47521798	Eh
Potential Energy	-1628.89316865	Eh
Kinetic Energy	812.48079825	Eh
Virial Ratio	2.00483897
Dispersion correction	-0.022224545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90631	16.33667	-0.56964
y	13.21609	-13.12177	0.09432
z	-0.47007	0.83891	0.36884
μ [Debye]			1.74151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4123704	Eh
Final Single Point Energy	-816.43459495
Nuclear Repulsion	1464.78371235	Eh
Dispersion correction	-0.022224545	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License