Kinoprene_CONF136_gas

Title:	Kinoprene_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350468
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_CONF136_gas
O	3.318477	-1.368758	1.494510
O	3.079726	-1.728458	-0.699248
C	-4.310129	-0.046739	0.107031
C	-3.418692	1.111049	0.580666
C	-2.381093	1.589151	-0.431047
C	-1.464746	2.660062	0.152549
C	-0.301500	3.103957	-0.741380
C	-3.700970	-1.423701	0.436308
C	-5.701135	0.043149	0.727259
C	0.712950	1.986927	-0.969757
C	-0.778947	3.686245	-2.067842
C	-2.362557	-1.651970	-0.175659
C	-1.217822	-1.711488	0.509875
C	0.114624	-1.801911	-0.079357
C	0.207638	-2.010260	-1.558386
C	1.162701	-1.645051	0.753603
C	2.582814	-1.599230	0.388221
C	4.715045	-1.210046	1.308833
C	5.055653	0.109306	0.792440
C	5.351657	1.200547	0.393716
H	-4.422053	0.024800	-0.981966
H	-4.051201	1.964247	0.847409
H	-2.915779	0.820409	1.510652
H	-1.783919	0.744423	-0.777996
H	-2.902373	1.976341	-1.311970
H	-1.049775	2.289504	1.096292
H	-2.065907	3.537649	0.415155
H	0.214110	3.904344	-0.198565
H	-4.392324	-2.198688	0.088135
H	-3.636765	-1.528309	1.523941
H	-6.341325	-0.780021	0.405892
H	-5.646323	0.011763	1.817721
H	-6.196102	0.974642	0.450559
H	1.589540	2.354488	-1.504993
H	0.296238	1.172729	-1.565357
H	1.059628	1.557027	-0.028835
H	0.054753	4.104400	-2.633959
H	-1.244966	2.925701	-2.697217
H	-1.508421	4.484475	-1.917799
H	-2.343906	-1.723096	-1.259497
H	-1.258467	-1.624232	1.592011
H	1.226321	-2.140108	-1.900920
H	-0.218532	-1.153679	-2.085702
H	-0.375330	-2.884929	-1.850901
H	0.958464	-1.497343	1.807449
H	5.119106	-1.982033	0.649802
H	5.156700	-1.344221	2.296790
H	5.605232	2.165539	0.026798

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	1.417769
O1	C17	1.348404
O2	C17	1.202585
C3	C8	1.541273
C3	H21	1.097068
C3	C9	1.525667
C3	C4	1.536054
C4	H23	1.096479
C4	H22	1.095065
C4	C5	1.526026
C5	H24	1.091126
C5	H25	1.094383
C5	C6	1.525492
C6	H27	1.095680
C6	H26	1.095520
C6	C7	1.532740
C7	C11	1.525292
C7	H28	1.095957
C7	C10	1.526113
C8	H30	1.094537
C8	C12	1.489282
C8	H29	1.095354
C9	H32	1.092290
C9	H31	1.091205
C9	H33	1.090520
C10	H35	1.091470
C10	H34	1.090866
C10	H36	1.091024
C11	H37	1.091054
C11	H39	1.091703
C11	H38	1.091656
C12	H40	1.086329
C12	C13	1.335634
C13	H41	1.086409
C13	C14	1.459720
C14	C15	1.496525
C14	C16	1.347922
C15	H42	1.082546
C15	H44	1.091083
C15	H43	1.092435
C16	C17	1.467080
C16	H45	1.083569
C18	C19	1.457177
C18	H47	1.090468
C18	H46	1.092498
C19	C20	1.198919
C20	H48	1.063080

Total SCF energy

	Value	Units
Total Energy	-853.22591148	Eh
Nuclear Repulsion	1549.98401173	Eh
Electronic Energy	-2403.20992322	Eh
One Electron Energy	-4234.21051554	Eh
Two Electron Energy	1831.00059233	Eh
Potential Energy	-1702.41709913	Eh
Kinetic Energy	849.19118765	Eh
Virial Ratio	2.00475125
Dispersion correction	-0.022761103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.26372	28.48604	-0.77768
y	15.54514	-15.42681	0.11834
z	-6.55517	6.88902	0.33386
μ [Debye]			2.17209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22591148	Eh
Final Single Point Energy	-853.24867259
Nuclear Repulsion	1549.98401173	Eh
Dispersion correction	-0.022761103	Eh

Report data

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