Kinoprene_CONF51_gas

Title:	Kinoprene_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350356
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_CONF51_gas
O	3.390102	-1.047574	1.134590
O	3.053329	-1.975224	-0.873238
C	-4.351503	-0.105515	-0.401251
C	-3.425092	1.065212	-0.744904
C	-2.933561	1.902314	0.433853
C	-1.840820	2.891066	0.024244
C	-0.445406	2.274551	-0.131151
C	-3.659765	-1.181243	0.454932
C	-5.644297	0.349352	0.266980
C	0.459308	3.183103	-0.956100
C	0.193774	1.990183	1.224188
C	-2.369920	-1.633584	-0.139783
C	-1.181573	-1.483123	0.449627
C	0.115060	-1.788308	-0.146331
C	0.131120	-2.389235	-1.516534
C	1.203608	-1.456864	0.575697
C	2.606070	-1.547516	0.157850
C	4.777735	-0.955641	0.856241
C	5.092845	0.205692	0.034285
C	5.366043	1.171720	-0.621169
H	-4.620496	-0.579227	-1.353270
H	-2.563007	0.678514	-1.296360
H	-3.948261	1.725018	-1.444979
H	-3.774541	2.451832	0.864588
H	-2.561117	1.256896	1.235205
H	-1.780103	3.703676	0.755782
H	-2.137588	3.364203	-0.918403
H	-0.540261	1.321385	-0.665042
H	-4.341840	-2.033009	0.551501
H	-3.491972	-0.807798	1.468974
H	-6.329992	-0.487009	0.412014
H	-5.458184	0.790711	1.247594
H	-6.160114	1.096487	-0.337940
H	0.573773	4.159640	-0.479305
H	0.053443	3.350194	-1.955152
H	1.455983	2.754036	-1.070057
H	-0.426746	1.342365	1.845746
H	1.162569	1.502118	1.109989
H	0.354300	2.918161	1.778641
H	-2.428725	-2.061010	-1.137120
H	-1.154892	-1.045825	1.443773
H	-0.318349	-1.699321	-2.233687
H	-0.468907	-3.300644	-1.532754
H	1.130358	-2.627693	-1.858324
H	1.049519	-1.026336	1.557631
H	5.148962	-1.863466	0.375196
H	5.265345	-0.862987	1.827245
H	5.598931	2.024496	-1.211762

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	1.348580
O1	C18	1.418258
O2	C17	1.202546
C3	C9	1.524714
C3	H21	1.096859
C3	C8	1.539072
C3	C4	1.531971
C4	H22	1.093997
C4	H23	1.095059
C4	C5	1.527027
C5	C6	1.529540
C5	H25	1.094278
C5	H24	1.093046
C6	C7	1.533434
C6	H26	1.095066
C6	H27	1.095679
C7	C11	1.525241
C7	C10	1.524636
C7	H28	1.096614
C8	H30	1.093571
C8	H29	1.095471
C8	C12	1.490637
C9	H31	1.091198
C9	H32	1.091348
C9	H33	1.090966
C10	H34	1.092731
C10	H36	1.091075
C10	H35	1.091215
C11	H39	1.092854
C11	H37	1.091351
C11	H38	1.090785
C12	H40	1.086661
C12	C13	1.334995
C13	H41	1.086401
C13	C14	1.459302
C14	C15	1.496271
C14	C16	1.347634
C15	H44	1.082663
C15	H42	1.091930
C15	H43	1.091312
C16	C17	1.466190
C16	H45	1.083186
C18	H47	1.090503
C18	H46	1.092410
C18	C19	1.457258
C19	C20	1.198944
C20	H48	1.063139

Total SCF energy

	Value	Units
Total Energy	-853.22736103	Eh
Nuclear Repulsion	1566.28826795	Eh
Electronic Energy	-2419.51562898	Eh
One Electron Energy	-4266.73476605	Eh
Two Electron Energy	1847.21913707	Eh
Potential Energy	-1702.42165188	Eh
Kinetic Energy	849.19429085	Eh
Virial Ratio	2.00474929
Dispersion correction	-0.023797241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.83106	28.03139	-0.79966
y	15.22322	-15.05643	0.16679
z	-1.04838	1.31242	0.26404
μ [Debye]			2.18210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22736103	Eh
Final Single Point Energy	-853.25115827
Nuclear Repulsion	1566.28826795	Eh
Dispersion correction	-0.023797241	Eh

Report data

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