Kinoprene_CONF121_gas

Title:	Kinoprene_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350478
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_CONF121_gas
O	3.519239	-1.599519	1.423318
O	3.177265	-1.681361	-0.783807
C	-4.391316	-0.160531	0.126681
C	-3.732115	1.189178	0.435957
C	-2.605318	1.610561	-0.501944
C	-2.049346	2.987945	-0.153906
C	-0.760582	3.376116	-0.887686
C	-3.567372	-1.364853	0.616518
C	-5.784651	-0.222691	0.746870
C	0.430733	2.529687	-0.447267
C	-0.925132	3.339270	-2.403807
C	-2.240975	-1.522660	-0.043097
C	-1.067741	-1.563155	0.593895
C	0.238934	-1.646044	-0.052151
C	0.268888	-1.728896	-1.546444
C	1.323005	-1.610532	0.748269
C	2.729518	-1.634033	0.331418
C	4.918624	-1.572002	1.194052
C	5.391145	-0.254746	0.788501
C	5.806120	0.826502	0.478684
H	-4.503150	-0.247605	-0.961587
H	-4.504157	1.965992	0.409816
H	-3.364109	1.177012	1.468848
H	-1.802017	0.874955	-0.467894
H	-2.979800	1.608681	-1.530499
H	-1.858977	3.032688	0.924101
H	-2.816784	3.743847	-0.352716
H	-0.542996	4.412531	-0.605959
H	-4.154155	-2.271587	0.427324
H	-3.443098	-1.300435	1.702159
H	-5.735150	-0.110567	1.832308
H	-6.422435	0.574895	0.364463
H	-6.279796	-1.171937	0.536245
H	1.353891	2.878148	-0.912477
H	0.313985	1.479014	-0.720379
H	0.572452	2.570538	0.633944
H	-0.038815	3.732558	-2.903689
H	-1.073463	2.320555	-2.767393
H	-1.779576	3.934905	-2.730495
H	-2.263994	-1.588872	-1.127317
H	-1.063040	-1.485924	1.677410
H	-0.315014	-2.585578	-1.887313
H	1.272409	-1.816247	-1.942712
H	-0.192180	-0.838077	-1.979491
H	1.165585	-1.543962	1.818220
H	5.212975	-2.315410	0.449373
H	5.373593	-1.848818	2.145572
H	6.164680	1.784870	0.190239

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	1.347997
O1	C18	1.418308
O2	C17	1.202682
C3	H21	1.097459
C3	C8	1.539226
C3	C9	1.526395
C3	C4	1.533594
C4	H23	1.096558
C4	H22	1.095524
C4	C5	1.525416
C5	H24	1.089756
C5	H25	1.094608
C5	C6	1.525589
C6	H27	1.095388
C6	H26	1.095601
C6	C7	1.532978
C7	C11	1.525470
C7	H28	1.095842
C7	C10	1.526317
C8	H30	1.094628
C8	H29	1.096483
C8	C12	1.489740
C9	H32	1.090480
C9	H31	1.092336
C9	H33	1.091146
C10	H36	1.091224
C10	H34	1.090902
C10	H35	1.091849
C11	H37	1.090924
C11	H39	1.091595
C11	H38	1.091777
C12	C13	1.335618
C12	H40	1.086484
C13	H41	1.086274
C13	C14	1.460016
C14	C15	1.496888
C14	C16	1.348015
C15	H43	1.082457
C15	H42	1.091347
C15	H44	1.092553
C16	H45	1.083516
C16	C17	1.467173
C18	H47	1.090419
C18	H46	1.092632
C18	C19	1.457021
C19	C20	1.198869
C20	H48	1.063125

Total SCF energy

	Value	Units
Total Energy	-853.22655833	Eh
Nuclear Repulsion	1527.65350807	Eh
Electronic Energy	-2380.88006640	Eh
One Electron Energy	-4189.52297923	Eh
Two Electron Energy	1808.64291283	Eh
Potential Energy	-1702.41871649	Eh
Kinetic Energy	849.19215817	Eh
Virial Ratio	2.00475087
Dispersion correction	-0.021686021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.60488	30.79066	-0.81422
y	16.28841	-16.22695	0.06147
z	-6.30668	6.65862	0.35193
μ [Debye]			2.26005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22655833	Eh
Final Single Point Energy	-853.24824435
Nuclear Repulsion	1527.65350807	Eh
Dispersion correction	-0.021686021	Eh

Report data

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