Kinoprene_CONF574_gas

Title:	Kinoprene_CONF574_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350346
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_CONF574_gas
O	4.006752	-2.581507	-0.623853
O	3.485293	-2.484056	1.547164
C	-3.234645	0.125110	-0.750558
C	-3.400667	0.866942	0.577673
C	-3.599294	2.376799	0.464245
C	-2.445542	3.089846	-0.232503
C	-2.498672	4.616516	-0.159627
C	-2.998629	-1.380045	-0.527927
C	-4.429996	0.330092	-1.673599
C	-1.230792	5.218649	-0.756370
C	-3.734489	5.181944	-0.852088
C	-1.790660	-1.663929	0.304725
C	-0.585109	-1.926640	-0.206372
C	0.641579	-2.121342	0.561599
C	0.538295	-2.086637	2.054110
C	1.779055	-2.296142	-0.140065
C	3.135267	-2.456801	0.396994
C	5.378090	-2.689590	-0.278006
C	5.961326	-1.405091	0.086914
C	6.463424	-0.352352	0.364119
H	-2.340238	0.509845	-1.252806
H	-4.250000	0.433258	1.118438
H	-2.518921	0.686094	1.200518
H	-4.542805	2.592383	-0.043734
H	-3.710175	2.783742	1.474550
H	-2.401595	2.793691	-1.287065
H	-1.503426	2.748679	0.211484
H	-2.542223	4.900766	0.898922
H	-2.894466	-1.864064	-1.502831
H	-3.886554	-1.814315	-0.056481
H	-4.315474	-0.235489	-2.599689
H	-5.356584	0.000025	-1.197901
H	-4.557074	1.376976	-1.950138
H	-1.228652	6.306798	-0.677465
H	-1.138461	4.966471	-1.815431
H	-0.336583	4.849119	-0.251843
H	-4.660859	4.840663	-0.389624
H	-3.739922	6.272469	-0.819440
H	-3.760144	4.885836	-1.903966
H	-1.913773	-1.605270	1.380980
H	-0.484125	-1.981334	-1.287129
H	1.487134	-2.260574	2.545417
H	-0.173522	-2.839770	2.396469
H	0.156222	-1.117098	2.379938
H	1.715024	-2.299354	-1.221712
H	5.872149	-3.078154	-1.169065
H	5.527778	-3.407142	0.532267
H	6.901088	0.581114	0.623774

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	1.348023
O1	C18	1.418401
O2	C17	1.202561
C3	C8	1.539727
C3	H21	1.095554
C3	C9	1.524102
C3	C4	1.530384
C4	H23	1.094586
C4	H22	1.096301
C4	C5	1.527084
C5	C6	1.524807
C5	H25	1.094812
C5	H24	1.093038
C6	C7	1.529332
C6	H26	1.096239
C6	H27	1.095948
C7	H28	1.096914
C7	C11	1.525272
C7	C10	1.525184
C8	C12	1.494352
C8	H30	1.095108
C8	H29	1.093418
C9	H33	1.090224
C9	H32	1.092611
C9	H31	1.091164
C10	H35	1.092579
C10	H34	1.091008
C10	H36	1.091196
C11	H38	1.091027
C11	H39	1.093062
C11	H37	1.090187
C12	C13	1.335511
C12	H40	1.084861
C13	H41	1.086842
C13	C14	1.460292
C14	C15	1.496483
C14	C16	1.347865
C15	H44	1.091856
C15	H42	1.082558
C15	H43	1.091376
C16	C17	1.467499
C16	H45	1.083545
C18	H46	1.090441
C18	H47	1.092625
C18	C19	1.457144
C19	C20	1.198835
C20	H48	1.063169

Total SCF energy

	Value	Units
Total Energy	-853.22864878	Eh
Nuclear Repulsion	1451.56857869	Eh
Electronic Energy	-2304.79722747	Eh
One Electron Energy	-4037.20273799	Eh
Two Electron Energy	1732.40551051	Eh
Potential Energy	-1702.41829811	Eh
Kinetic Energy	849.18964933	Eh
Virial Ratio	2.00475630
Dispersion correction	-0.019140524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.57117	37.80386	-0.76731
y	28.16645	-27.96821	0.19825
z	-4.44359	4.03312	-0.41047
μ [Debye]			2.26856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22864878	Eh
Final Single Point Energy	-853.2477893
Nuclear Repulsion	1451.56857869	Eh
Dispersion correction	-0.019140524	Eh

Report data

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