Hydroprene_CONF166_gas

Title:	Hydroprene_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351098
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_CONF166_gas
O	4.473225	-2.900692	1.727498
O	4.483194	-2.519420	-0.476449
C	-2.772999	0.291779	-0.025666
C	-3.984617	1.015468	0.568264
C	-4.066158	2.520031	0.320633
C	-4.094483	2.900953	-1.155626
C	-4.441275	4.365629	-1.427732
C	-1.455023	0.860527	0.520266
C	-2.878971	-1.204880	0.245182
C	-3.403323	5.319842	-0.845743
C	-4.605750	4.606045	-2.924470
C	-0.244693	0.228741	-0.079887
C	0.684251	-0.438309	0.609471
C	1.880766	-1.062186	0.049412
C	2.100274	-0.942504	-1.426255
C	2.698685	-1.697744	0.911241
C	3.955210	-2.396135	0.600422
C	5.699059	-3.622849	1.636137
C	5.490852	-5.060304	1.205907
H	-2.778254	0.437677	-1.112575
H	-4.005632	0.830399	1.648103
H	-4.891020	0.547443	0.169548
H	-3.242337	3.029091	0.828110
H	-4.977136	2.893227	0.799690
H	-3.128075	2.676769	-1.622635
H	-4.826652	2.265856	-1.667247
H	-5.403791	4.575306	-0.944917
H	-1.435577	0.751534	1.609699
H	-1.416613	1.935816	0.314897
H	-2.057220	-1.761136	-0.205706
H	-2.862038	-1.410366	1.318244
H	-3.811172	-1.609127	-0.151729
H	-3.325149	5.235133	0.238360
H	-3.652408	6.357845	-1.071163
H	-2.413997	5.122379	-1.266181
H	-4.900355	5.635567	-3.133354
H	-3.670829	4.418573	-3.457759
H	-5.366418	3.951914	-3.353730
H	-0.143957	0.333948	-1.156725
H	0.556010	-0.535326	1.683985
H	2.146956	0.109736	-1.713144
H	1.259948	-1.381764	-1.967123
H	3.010574	-1.427752	-1.754287
H	2.421225	-1.710634	1.958808
H	6.118187	-3.583900	2.641621
H	6.391811	-3.115301	0.962417
H	4.793124	-5.573563	1.867485
H	5.116384	-5.124060	0.185963
H	6.441158	-5.593957	1.246179

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	1.425667
O1	C17	1.339111
O2	C17	1.205661
C3	C9	1.524656
C3	H20	1.096670
C3	C4	1.531175
C3	C8	1.535766
C4	H21	1.095785
C4	C5	1.526984
C4	H22	1.095257
C5	C6	1.524875
C5	H24	1.094830
C5	H23	1.093323
C6	C7	1.529569
C6	H25	1.096495
C6	H26	1.095982
C7	C11	1.524820
C7	C10	1.525312
C7	H27	1.097047
C8	H29	1.095399
C8	H28	1.095044
C8	C12	1.491387
C9	H30	1.089952
C9	H31	1.092691
C9	H32	1.090850
C10	H35	1.092944
C10	H33	1.090214
C10	H34	1.091012
C11	H37	1.092529
C11	H36	1.091027
C11	H38	1.091223
C12	H39	1.086645
C12	C13	1.335330
C13	C14	1.461005
C13	H40	1.086480
C14	C15	1.496697
C14	C16	1.347470
C15	H43	1.082459
C15	H42	1.091621
C15	H41	1.091647
C16	C17	1.470787
C16	H44	1.083765
C18	H45	1.090038
C18	H46	1.091517
C18	C19	1.514835
C19	H49	1.090637
C19	H48	1.088383
C19	H47	1.089929

Total SCF energy

	Value	Units
Total Energy	-816.41341056	Eh
Nuclear Repulsion	1374.87898864	Eh
Electronic Energy	-2191.29239919	Eh
One Electron Energy	-3834.72286791	Eh
Two Electron Energy	1643.43046872	Eh
Potential Energy	-1628.88961879	Eh
Kinetic Energy	812.47620823	Eh
Virial Ratio	2.00484593
Dispersion correction	-0.019366460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.02450	27.31634	-0.70816
y	17.07275	-16.82203	0.25071
z	-6.45903	6.82515	0.36612
μ [Debye]			2.12417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41341056	Eh
Final Single Point Energy	-816.43277702
Nuclear Repulsion	1374.87898864	Eh
Dispersion correction	-0.019366460	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License