Kinoprene_CONF8_gas

Title:	Kinoprene_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350306
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_CONF8_gas
O	3.204643	-1.335204	1.282858
O	2.913139	-1.701630	-0.904376
C	-4.326464	-0.005713	0.100428
C	-3.350155	1.071302	0.599249
C	-2.311580	1.528309	-0.421308
C	-1.296137	2.495798	0.173133
C	-0.207115	2.959248	-0.797398
C	-3.807941	-1.433309	0.367473
C	-5.697767	0.153588	0.750031
C	0.582724	4.120019	-0.200537
C	0.737511	1.825578	-1.183942
C	-2.490072	-1.718803	-0.264506
C	-1.339979	-1.817446	0.407008
C	-0.017344	-1.913761	-0.202089
C	0.055927	-2.170727	-1.675041
C	1.041055	-1.701240	0.604866
C	2.446354	-1.599051	0.199473
C	4.578502	-1.074179	1.048132
C	4.794775	0.269319	0.525904
C	4.974920	1.382380	0.118423
H	-4.450969	0.114500	-0.982877
H	-3.919360	1.948864	0.923037
H	-2.841300	0.707238	1.499590
H	-1.795158	0.662180	-0.836929
H	-2.823538	2.009059	-1.262342
H	-0.817443	2.029231	1.042702
H	-1.829127	3.372276	0.558872
H	-0.700138	3.320624	-1.708517
H	-4.551486	-2.146300	-0.003889
H	-3.742345	-1.583918	1.449610
H	-5.627046	0.072784	1.837057
H	-6.131243	1.127735	0.521009
H	-6.399097	-0.609258	0.408100
H	-0.064138	4.966517	0.036140
H	1.351999	4.474372	-0.888660
H	1.082669	3.817682	0.722705
H	1.497619	2.165852	-1.888673
H	1.258909	1.433145	-0.307758
H	0.217178	0.990906	-1.653849
H	-2.486121	-1.779184	-1.349229
H	-1.364534	-1.730062	1.489734
H	1.059972	-2.395728	-2.011943
H	-0.289177	-1.293545	-2.227887
H	-0.601523	-2.997698	-1.945471
H	0.854743	-1.529146	1.658345
H	5.015124	-1.811924	0.370802
H	5.064589	-1.176907	2.018869
H	5.129090	2.366367	-0.253743

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	1.417998
O1	C17	1.348459
O2	C17	1.202869
C3	C9	1.525724
C3	C8	1.542144
C3	H21	1.097043
C3	C4	1.536868
C4	H23	1.096399
C4	H22	1.094965
C4	C5	1.526116
C5	H24	1.090693
C5	H25	1.095701
C5	C6	1.523325
C6	H27	1.095941
C6	H26	1.096806
C6	C7	1.530583
C7	C11	1.525432
C7	C10	1.525607
C7	H28	1.097179
C8	H30	1.094535
C8	C12	1.489189
C8	H29	1.095046
C9	H32	1.090557
C9	H31	1.092317
C9	H33	1.091199
C10	H36	1.092579
C10	H34	1.091332
C10	H35	1.091267
C11	H38	1.092501
C11	H37	1.090961
C11	H39	1.090063
C12	H40	1.086409
C12	C13	1.335431
C13	H41	1.086524
C13	C14	1.459328
C14	C15	1.496993
C14	C16	1.347794
C15	H43	1.092787
C15	H42	1.082698
C15	H44	1.090529
C16	H45	1.083580
C16	C17	1.466169
C18	C19	1.457561
C18	H46	1.092558
C18	H47	1.090488
C19	C20	1.198915
C20	H48	1.063253

Total SCF energy

	Value	Units
Total Energy	-853.22649732	Eh
Nuclear Repulsion	1561.81739088	Eh
Electronic Energy	-2415.04388821	Eh
One Electron Energy	-4257.88732121	Eh
Two Electron Energy	1842.84343300	Eh
Potential Energy	-1702.41711222	Eh
Kinetic Energy	849.19061490	Eh
Virial Ratio	2.00475262
Dispersion correction	-0.023205330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28598	25.49022	-0.79576
y	15.78698	-15.68369	0.10329
z	-3.08702	3.37557	0.28856
μ [Debye]			2.16749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22649732	Eh
Final Single Point Energy	-853.24970265
Nuclear Repulsion	1561.81739088	Eh
Dispersion correction	-0.023205330	Eh

Report data

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