Hydroprene_CONF85_gas

Title:	Hydroprene_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350939
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_CONF85_gas
O	5.257894	-2.474408	1.250213
O	3.889321	-4.079445	0.505698
C	-1.828806	1.124077	-0.358652
C	-2.548236	2.413146	-0.759812
C	-3.959460	2.553434	-0.199865
C	-4.668077	3.802906	-0.709548
C	-6.055863	4.044025	-0.112581
C	-0.499412	0.999940	-1.120927
C	-1.602843	1.037271	1.146394
C	-6.594237	5.401773	-0.552196
C	-7.042099	2.938792	-0.477464
C	0.163635	-0.321731	-0.925864
C	1.373650	-0.498758	-0.389431
C	2.031938	-1.786140	-0.176352
C	1.287295	-3.020448	-0.579639
C	3.261317	-1.761103	0.374731
C	4.121902	-2.911128	0.691682
C	6.236765	-3.443304	1.618865
C	7.083303	-3.882941	0.441717
H	-2.463671	0.280294	-0.659459
H	-2.600545	2.462678	-1.853104
H	-1.943852	3.273867	-0.449599
H	-3.931215	2.585523	0.893450
H	-4.533895	1.659848	-0.462936
H	-4.038492	4.673641	-0.495319
H	-4.751908	3.757296	-1.802148
H	-5.952372	4.060243	0.979310
H	0.173134	1.809754	-0.820816
H	-0.697141	1.140640	-2.189733
H	-2.542242	1.043839	1.698534
H	-1.070902	0.126423	1.421552
H	-1.006770	1.883162	1.498436
H	-6.713354	5.442825	-1.637459
H	-5.921955	6.211720	-0.264590
H	-7.569007	5.608844	-0.107966
H	-8.029235	3.139382	-0.058245
H	-7.156186	2.861631	-1.561634
H	-6.728110	1.962412	-0.108172
H	-0.414466	-1.185488	-1.242938
H	1.931887	0.379063	-0.075855
H	1.051472	-2.984666	-1.644965
H	0.336483	-3.074585	-0.045934
H	1.843432	-3.928027	-0.382352
H	3.686630	-0.795736	0.623645
H	5.762441	-4.303176	2.095407
H	6.853038	-2.942664	2.365578
H	7.874143	-4.548748	0.789498
H	6.494110	-4.424148	-0.296349
H	7.556255	-3.030264	-0.045220

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	C17	1.339089
O1	C18	1.425781
O2	C17	1.205673
C3	C4	1.529774
C3	H20	1.097956
C3	C9	1.524388
C3	C8	1.537453
C4	C5	1.524721
C4	H21	1.095663
C4	H22	1.096518
C5	H23	1.094150
C5	H24	1.094385
C5	C6	1.524170
C6	H26	1.096760
C6	H25	1.095651
C6	C7	1.529856
C7	C11	1.525563
C7	H27	1.096904
C7	C10	1.525316
C8	H29	1.096011
C8	H28	1.094616
C8	C12	1.491474
C9	H32	1.093055
C9	H30	1.089666
C9	H31	1.090100
C10	H33	1.092552
C10	H35	1.091052
C10	H34	1.091189
C11	H36	1.091063
C11	H37	1.092883
C11	H38	1.090084
C12	C13	1.335378
C12	H39	1.086652
C13	H40	1.086521
C13	C14	1.461540
C14	C16	1.347476
C14	C15	1.496880
C15	H43	1.082548
C15	H41	1.091702
C15	H42	1.091703
C16	C17	1.470926
C16	H44	1.083874
C18	C19	1.515119
C18	H46	1.089960
C18	H45	1.091538
C19	H47	1.090724
C19	H49	1.089885
C19	H48	1.088483

Total SCF energy

	Value	Units
Total Energy	-816.41455474	Eh
Nuclear Repulsion	1340.85744201	Eh
Electronic Energy	-2157.27199675	Eh
One Electron Energy	-3766.70586471	Eh
Two Electron Energy	1609.43386796	Eh
Potential Energy	-1628.88627505	Eh
Kinetic Energy	812.47172030	Eh
Virial Ratio	2.00485289
Dispersion correction	-0.018454983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29695	32.02550	-0.27145
y	21.74176	-21.04369	0.69808
z	-3.48430	3.45542	-0.02888
μ [Debye]			1.90521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41455474	Eh
Final Single Point Energy	-816.43300973
Nuclear Repulsion	1340.85744201	Eh
Dispersion correction	-0.018454983	Eh

Report data

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