Kinoprene_CONF118_gas

Title:	Kinoprene_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350480
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_CONF118_gas
O	3.708023	-0.493076	1.305569
O	3.365278	-1.184904	-0.792901
C	-4.374935	-0.423721	0.238189
C	-3.961828	1.047080	0.365072
C	-2.911732	1.535391	-0.627540
C	-2.609432	3.020945	-0.459203
C	-1.412773	3.541196	-1.263469
C	-3.343186	-1.402284	0.826367
C	-5.719919	-0.650447	0.923748
C	-0.091059	2.954832	-0.773793
C	-1.584443	3.325550	-2.763818
C	-2.032149	-1.452538	0.118714
C	-0.844944	-1.261944	0.700040
C	0.445629	-1.281478	0.017449
C	0.453315	-1.603235	-1.444370
C	1.533367	-0.981762	0.755158
C	2.925326	-0.919500	0.294624
C	5.098762	-0.402495	1.043458
C	5.762613	-1.697116	1.117879
C	6.333225	-2.747930	1.203264
H	-4.495857	-0.656980	-0.827473
H	-4.856880	1.667681	0.246150
H	-3.612358	1.230637	1.388164
H	-1.994051	0.960111	-0.506650
H	-3.265170	1.339112	-1.644812
H	-2.427972	3.228258	0.601217
H	-3.499696	3.599996	-0.727820
H	-1.370566	4.622606	-1.091054
H	-3.781304	-2.407063	0.793334
H	-3.189921	-1.171740	1.885486
H	-6.047370	-1.687742	0.838969
H	-5.662152	-0.409112	1.987546
H	-6.496973	-0.021905	0.487627
H	0.047898	3.123087	0.295464
H	0.754684	3.410524	-1.290946
H	-0.028067	1.878323	-0.944804
H	-0.784762	3.812853	-3.323580
H	-1.559544	2.265819	-3.025164
H	-2.531962	3.732298	-3.122050
H	-2.081224	-1.660672	-0.946527
H	-0.819607	-1.042651	1.763665
H	1.450658	-1.625534	-1.864753
H	-0.134197	-0.862830	-1.992173
H	-0.015844	-2.572905	-1.618879
H	1.390302	-0.750762	1.804078
H	5.497174	0.259526	1.813036
H	5.289963	0.055930	0.070405
H	6.827879	-3.686758	1.268133

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	1.347762
O1	C18	1.418119
O2	C17	1.202792
C3	C4	1.532975
C3	H21	1.097573
C3	C8	1.538845
C3	C9	1.526557
C4	C5	1.525263
C4	H22	1.095630
C4	H23	1.096604
C5	C6	1.525317
C5	H25	1.094663
C5	H24	1.089816
C6	H27	1.095457
C6	H26	1.095626
C6	C7	1.532807
C7	H28	1.095881
C7	C11	1.525458
C7	C10	1.526608
C8	H29	1.096640
C8	H30	1.094703
C8	C12	1.490676
C9	H32	1.092358
C9	H31	1.091051
C9	H33	1.090449
C10	H35	1.091047
C10	H36	1.091826
C10	H34	1.091297
C11	H38	1.091765
C11	H39	1.091589
C11	H37	1.091003
C12	H40	1.086493
C12	C13	1.335560
C13	H41	1.086292
C13	C14	1.460100
C14	C15	1.496830
C14	C16	1.348042
C15	H42	1.082549
C15	H44	1.091249
C15	H43	1.092455
C16	C17	1.467487
C16	H45	1.083541
C18	H47	1.092494
C18	H46	1.090529
C18	C19	1.456805
C19	C20	1.198791
C20	H48	1.063150

Total SCF energy

	Value	Units
Total Energy	-853.22696627	Eh
Nuclear Repulsion	1509.97545680	Eh
Electronic Energy	-2363.20242306	Eh
One Electron Energy	-4154.09097566	Eh
Two Electron Energy	1790.88855259	Eh
Potential Energy	-1702.41516402	Eh
Kinetic Energy	849.18819775	Eh
Virial Ratio	2.00475603
Dispersion correction	-0.021124882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.92227	34.06302	-0.85925
y	15.85018	-15.62393	0.22625
z	-7.55488	7.88124	0.32637
μ [Debye]			2.40602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22696627	Eh
Final Single Point Energy	-853.24809115
Nuclear Repulsion	1509.9754568	Eh
Dispersion correction	-0.021124882	Eh

Report data

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