Hydroprene_CONF142_gas

Title:	Hydroprene_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351104
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_CONF142_gas
O	3.418911	-0.508020	0.976769
O	3.144174	-1.361241	-1.069794
C	-4.209329	-0.197126	0.221130
C	-3.288767	0.961126	0.631488
C	-2.350571	1.461833	-0.469134
C	-1.109320	2.138818	0.097313
C	-0.193978	2.808115	-0.928741
C	-3.548148	-1.563583	0.495317
C	-5.545272	-0.133313	0.953233
C	0.999527	3.444942	-0.223953
C	0.285811	1.840548	-2.005993
C	-2.237690	-1.744293	-0.191841
C	-1.053499	-1.642682	0.416867
C	0.245691	-1.656255	-0.249645
C	0.282909	-2.052241	-1.692389
C	1.305331	-1.248007	0.476094
C	2.688208	-1.073235	0.008453
C	4.788750	-0.236059	0.688165
C	5.379655	0.472784	1.884832
H	-4.409355	-0.120219	-0.854572
H	-2.697771	0.648823	1.500415
H	-3.892070	1.803059	0.983887
H	-2.894510	2.154313	-1.120937
H	-2.047283	0.629599	-1.106407
H	-1.415539	2.889819	0.834556
H	-0.531141	1.390626	0.653568
H	-0.765342	3.606109	-1.419015
H	-4.236964	-2.355504	0.184415
H	-3.416154	-1.669769	1.576783
H	-5.401277	-0.172174	2.035388
H	-6.075163	0.792554	0.726446
H	-6.197596	-0.963778	0.678313
H	0.682504	4.162414	0.535076
H	1.645852	3.972247	-0.927296
H	1.606074	2.684007	0.273793
H	0.958955	2.336870	-2.706780
H	0.832368	1.003092	-1.565874
H	-0.539185	1.429985	-2.589398
H	-2.278260	-1.904049	-1.265495
H	-1.038320	-1.461800	1.488274
H	-0.244462	-2.995996	-1.837253
H	1.291879	-2.153484	-2.071855
H	-0.230041	-1.301906	-2.298897
H	1.136685	-0.970809	1.510353
H	4.867755	0.381348	-0.210419
H	5.319610	-1.169943	0.484448
H	5.320513	-0.140398	2.784139
H	6.430816	0.692016	1.698168
H	4.871647	1.417124	2.080611

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	1.426083
O1	C17	1.338294
O2	C17	1.205599
C3	C8	1.542577
C3	H20	1.096841
C3	C9	1.524726
C3	C4	1.535375
C4	H21	1.096286
C4	H22	1.094080
C4	C5	1.530454
C5	H24	1.091198
C5	C6	1.523114
C5	H23	1.095557
C6	H25	1.096038
C6	H26	1.097042
C6	C7	1.529247
C7	C10	1.525362
C7	C11	1.525403
C7	H27	1.097096
C8	H29	1.094654
C8	H28	1.094654
C8	C12	1.490685
C9	H30	1.092385
C9	H32	1.091229
C9	H31	1.090617
C10	H33	1.091510
C10	H35	1.093011
C10	H34	1.091090
C11	H37	1.092594
C11	H36	1.091128
C11	H38	1.090661
C12	H39	1.086232
C12	C13	1.335350
C13	H40	1.086675
C13	C14	1.460246
C14	C16	1.347665
C14	C15	1.496563
C15	H41	1.090770
C15	H42	1.082712
C15	H43	1.092690
C16	H44	1.083961
C16	C17	1.470232
C18	H45	1.093109
C18	H46	1.093367
C18	C19	1.511171
C19	H49	1.090037
C19	H48	1.089883
C19	H47	1.090066

Total SCF energy

	Value	Units
Total Energy	-816.40965460	Eh
Nuclear Repulsion	1509.50442208	Eh
Electronic Energy	-2325.91407667	Eh
One Electron Energy	-4104.10528908	Eh
Two Electron Energy	1778.19121241	Eh
Potential Energy	-1628.88601340	Eh
Kinetic Energy	812.47635880	Eh
Virial Ratio	2.00484112
Dispersion correction	-0.023954609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50176	11.90603	-0.59573
y	13.27920	-13.00422	0.27498
z	0.06004	0.35261	0.41265
μ [Debye]			1.97015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4096546	Eh
Final Single Point Energy	-816.4336092
Nuclear Repulsion	1509.50442208	Eh
Dispersion correction	-0.023954609	Eh

Report data

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