Kinoprene_CONF79_gas

Title:	Kinoprene_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF79_gas
O	4.284036	-1.222264	1.194031
O	3.773615	-2.334979	-0.678088
C	-3.646777	-0.156509	0.190589
C	-2.881291	1.164345	0.103752
C	-3.520840	2.221625	-0.788971
C	-2.652100	3.468108	-0.916348
C	-3.183266	4.533067	-1.877343
C	-2.838838	-1.201922	0.978438
C	-5.025085	0.012948	0.820699
C	-4.514966	5.117354	-1.416898
C	-2.153201	5.642687	-2.060006
C	-1.577891	-1.612934	0.296029
C	-0.349246	-1.412855	0.779570
C	0.899008	-1.798201	0.125230
C	0.805073	-2.515744	-1.184799
C	2.044134	-1.472903	0.757404
C	3.414502	-1.749854	0.309447
C	5.663941	-1.424961	0.938006
C	6.116495	-2.743516	1.361248
C	6.516317	-3.812734	1.727645
H	-3.784077	-0.538262	-0.829563
H	-2.757953	1.569462	1.115723
H	-1.869084	0.965076	-0.261250
H	-3.694348	1.798442	-1.785081
H	-4.504606	2.493977	-0.399054
H	-1.653321	3.164515	-1.248421
H	-2.512093	3.917992	0.074008
H	-3.340178	4.055360	-2.852222
H	-3.463928	-2.090554	1.120487
H	-2.620203	-0.814494	1.978543
H	-5.553375	-0.939940	0.878725
H	-4.944949	0.407931	1.836252
H	-5.654411	0.696086	0.250964
H	-4.415464	5.583466	-0.433495
H	-5.297868	4.361929	-1.346702
H	-4.867996	5.884150	-2.108286
H	-1.201214	5.249989	-2.420600
H	-2.494629	6.391407	-2.776453
H	-1.960695	6.156522	-1.115286
H	-1.703510	-2.098568	-0.667681
H	-0.249593	-0.916197	1.740657
H	1.773901	-2.771976	-1.594158
H	0.275281	-1.898108	-1.912493
H	0.226979	-3.433963	-1.066678
H	1.972444	-0.949665	1.703584
H	6.182750	-0.657033	1.512978
H	5.898646	-1.273913	-0.118155
H	6.857679	-4.767784	2.046495

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	1.418017
O1	C17	1.347935
O2	C17	1.202730
C3	C4	1.529106
C3	C9	1.524955
C3	H21	1.097860
C3	C8	1.538298
C4	C5	1.524408
C4	H22	1.097004
C4	H23	1.094302
C5	C6	1.524682
C5	H25	1.092706
C5	H24	1.096095
C6	H27	1.096724
C6	C7	1.529636
C6	H26	1.095445
C7	C10	1.525394
C7	C11	1.525010
C7	H28	1.096911
C8	H30	1.094583
C8	H29	1.095711
C8	C12	1.491509
C9	H31	1.091079
C9	H33	1.089645
C9	H32	1.092603
C10	H34	1.092814
C10	H35	1.090197
C10	H36	1.091157
C11	H39	1.092511
C11	H38	1.091078
C11	H37	1.091109
C12	C13	1.335445
C12	H40	1.086443
C13	H41	1.086411
C13	C14	1.461092
C14	C15	1.496619
C14	C16	1.347878
C15	H42	1.082524
C15	H43	1.091647
C15	H44	1.091454
C16	H45	1.083593
C16	C17	1.468086
C18	H46	1.090628
C18	H47	1.092418
C18	C19	1.456889
C19	C20	1.198888
C20	H48	1.063162

Total SCF energy

	Value	Units
Total Energy	-853.23103413	Eh
Nuclear Repulsion	1427.70973984	Eh
Electronic Energy	-2280.94077397	Eh
One Electron Energy	-3989.48197955	Eh
Two Electron Energy	1708.54120558	Eh
Potential Energy	-1702.41433283	Eh
Kinetic Energy	849.18329870	Eh
Virial Ratio	2.00476662
Dispersion correction	-0.018332201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.48126	41.67181	-0.80945
y	27.66749	-27.30356	0.36392
z	-8.25047	8.48554	0.23507
μ [Debye]			2.33364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23103413	Eh
Final Single Point Energy	-853.24936633
Nuclear Repulsion	1427.70973984	Eh
Dispersion correction	-0.018332201	Eh

Report data

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