Hydroprene_CONF505_gas

Title:	Hydroprene_CONF505_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350985
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_CONF505_gas
O	3.517642	-0.434551	0.445915
O	3.199791	-2.342546	-0.672202
C	-4.135990	-0.407042	-0.368370
C	-3.146438	0.538661	-1.055445
C	-2.448037	1.547797	-0.140568
C	-1.086734	1.964499	-0.687459
C	-0.284057	2.897386	0.219463
C	-3.467692	-1.285578	0.711126
C	-5.325417	0.337096	0.227166
C	1.153026	3.015725	-0.279029
C	-0.926181	4.275706	0.338518
C	-2.198329	-1.911796	0.238864
C	-0.988740	-1.520436	0.647415
C	0.290962	-1.968606	0.106546
C	0.281923	-3.125567	-0.841877
C	1.378265	-1.258929	0.466455
C	2.760769	-1.446276	0.003099
C	4.897164	-0.439505	0.087137
C	5.525992	0.805121	0.668211
H	-4.516969	-1.080580	-1.145023
H	-3.670731	1.074681	-1.852481
H	-2.386802	-0.064173	-1.560852
H	-2.297672	1.122592	0.856144
H	-3.089385	2.420444	0.007176
H	-0.500642	1.054846	-0.859665
H	-1.207889	2.433389	-1.671452
H	-0.256501	2.447681	1.220513
H	-4.180683	-2.059410	1.012502
H	-3.271645	-0.688886	1.606217
H	-5.847604	0.920103	-0.532897
H	-6.047893	-0.351644	0.668307
H	-5.010826	1.026714	1.012883
H	1.651500	2.044773	-0.300477
H	1.743671	3.674897	0.359366
H	1.182795	3.426032	-1.291114
H	-0.346565	4.927331	0.994221
H	-0.984726	4.761563	-0.638492
H	-1.937597	4.226717	0.742931
H	-2.289954	-2.669686	-0.534239
H	-0.932017	-0.744277	1.405783
H	-0.262406	-2.859367	-1.750622
H	-0.241195	-3.972343	-0.395148
H	1.277940	-3.442323	-1.124848
H	1.237693	-0.425788	1.145824
H	5.002190	-0.460203	-1.000363
H	5.380851	-1.340063	0.474057
H	5.443591	0.825194	1.754586
H	6.585133	0.834334	0.412885
H	5.061732	1.708463	0.273225

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	1.338854
O1	C18	1.425422
O2	C17	1.205019
C3	C4	1.531548
C3	C9	1.524185
C3	H20	1.096352
C3	C8	1.543943
C4	C5	1.530725
C4	H21	1.094288
C4	H22	1.093568
C5	H23	1.094004
C5	H24	1.093009
C5	C6	1.525082
C6	H25	1.095731
C6	H26	1.096713
C6	C7	1.528750
C7	C10	1.525682
C7	H27	1.097768
C7	C11	1.525209
C8	H29	1.093464
C8	H28	1.094532
C8	C12	1.492134
C9	H31	1.091302
C9	H32	1.091738
C9	H30	1.090996
C10	H34	1.091292
C10	H35	1.092499
C10	H33	1.091643
C11	H38	1.090372
C11	H37	1.092718
C11	H36	1.091108
C12	C13	1.335358
C12	H39	1.086499
C13	H40	1.086629
C13	C14	1.459806
C14	C16	1.347369
C14	C15	1.496044
C15	H43	1.082800
C15	H41	1.092233
C15	H42	1.090985
C16	H44	1.084171
C16	C17	1.470073
C18	H46	1.093007
C18	H45	1.092756
C18	C19	1.510684
C19	H47	1.089680
C19	H48	1.089874
C19	H49	1.089761

Total SCF energy

	Value	Units
Total Energy	-816.41019002	Eh
Nuclear Repulsion	1487.26455211	Eh
Electronic Energy	-2303.67474212	Eh
One Electron Energy	-4059.54133090	Eh
Two Electron Energy	1755.86658878	Eh
Potential Energy	-1628.89120767	Eh
Kinetic Energy	812.48101766	Eh
Virial Ratio	2.00483602
Dispersion correction	-0.022795681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69551	13.13127	-0.56424
y	17.70358	-17.25294	0.45063
z	-0.64524	0.82748	0.18224
μ [Debye]			1.89300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41019002	Eh
Final Single Point Energy	-816.4329857
Nuclear Repulsion	1487.26455211	Eh
Dispersion correction	-0.022795681	Eh

Report data

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