Hydroprene_CONF585_gas

Title:	Hydroprene_CONF585_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350972
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_CONF585_gas
O	4.280546	-1.855041	-0.514987
O	3.488550	-2.890228	1.303372
C	-3.585267	-0.030762	-0.387365
C	-2.714451	1.208596	-0.176890
C	-3.486713	2.454657	0.240683
C	-2.603212	3.674617	0.492903
C	-1.768713	4.163026	-0.693462
C	-2.776103	-1.170048	-1.033454
C	-4.272107	-0.487069	0.896833
C	-2.634026	4.510643	-1.900011
C	-0.925656	5.364289	-0.277773
C	-1.650370	-1.679817	-0.195852
C	-0.362721	-1.578029	-0.535078
C	0.772940	-2.075048	0.238083
C	0.484133	-2.770513	1.531498
C	1.998567	-1.867275	-0.282060
C	3.292392	-2.273037	0.286733
C	5.622175	-2.142205	-0.126777
C	6.153911	-1.149562	0.886663
H	-4.368746	0.230335	-1.108934
H	-2.174046	1.410762	-1.107665
H	-1.943726	0.989631	0.570551
H	-4.041758	2.253134	1.160690
H	-4.244364	2.685600	-0.515075
H	-3.235563	4.501720	0.834942
H	-1.928378	3.450528	1.326090
H	-1.079466	3.363301	-0.986546
H	-2.388491	-0.830748	-1.998042
H	-3.459985	-1.998838	-1.248073
H	-4.992065	0.249171	1.252688
H	-4.817838	-1.420176	0.744920
H	-3.552910	-0.649937	1.702238
H	-3.373421	5.272744	-1.642065
H	-3.174331	3.645143	-2.285800
H	-2.028784	4.904670	-2.717995
H	-1.558959	6.204786	0.015823
H	-0.280786	5.126292	0.569648
H	-0.285999	5.704345	-1.093556
H	-1.921939	-2.164648	0.736798
H	-0.117253	-1.091533	-1.475177
H	1.381842	-3.101993	2.037649
H	-0.152979	-3.639194	1.355259
H	-0.065091	-2.104883	2.200227
H	2.065542	-1.343327	-1.228312
H	6.195496	-2.085038	-1.052040
H	5.699046	-3.161733	0.255380
H	5.626656	-1.223443	1.836034
H	7.208929	-1.351638	1.075138
H	6.071736	-0.126703	0.519477

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	1.339374
O1	C18	1.425882
O2	C17	1.205387
C3	C8	1.539529
C3	H20	1.096664
C3	C4	1.529257
C3	C9	1.526149
C4	H21	1.095103
C4	H22	1.095733
C4	C5	1.524278
C5	H24	1.094778
C5	H23	1.093206
C5	C6	1.527250
C6	H25	1.095882
C6	H26	1.095362
C6	C7	1.530488
C7	C10	1.524915
C7	C11	1.525312
C7	H27	1.095682
C8	C12	1.492889
C8	H28	1.093525
C8	H29	1.095741
C9	H32	1.091992
C9	H30	1.089505
C9	H31	1.091599
C10	H35	1.091180
C10	H33	1.092721
C10	H34	1.090804
C11	H36	1.092569
C11	H38	1.091009
C11	H37	1.091156
C12	C13	1.335468
C12	H39	1.085655
C13	H40	1.086609
C13	C14	1.461004
C14	C16	1.347546
C14	C15	1.496664
C15	H41	1.082566
C15	H43	1.091746
C15	H42	1.091595
C16	C17	1.470426
C16	H44	1.083697
C18	H45	1.089989
C18	H46	1.091508
C18	C19	1.514973
C19	H49	1.089871
C19	H48	1.090606
C19	H47	1.088468

Total SCF energy

	Value	Units
Total Energy	-816.41213305	Eh
Nuclear Repulsion	1405.03076169	Eh
Electronic Energy	-2221.44289474	Eh
One Electron Energy	-3895.08771275	Eh
Two Electron Energy	1673.64481800	Eh
Potential Energy	-1628.88913244	Eh
Kinetic Energy	812.47699939	Eh
Virial Ratio	2.00484338
Dispersion correction	-0.019640053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70140	19.22493	-0.47647
y	22.39108	-21.99840	0.39268
z	-0.22815	-0.17646	-0.40461
μ [Debye]			1.87635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41213305	Eh
Final Single Point Energy	-816.43177311
Nuclear Repulsion	1405.03076169	Eh
Dispersion correction	-0.019640053	Eh

Report data

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