Kinoprene_CONF161_gas

Title:	Kinoprene_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350458
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_CONF161_gas
O	4.278923	-1.606487	1.744488
O	4.114757	-1.638032	-0.485474
C	-3.449411	0.067604	0.057503
C	-2.752283	1.273395	0.689312
C	-3.308336	2.639353	0.295582
C	-3.185763	2.944132	-1.193907
C	-3.519076	4.386831	-1.576749
C	-2.719874	-1.233133	0.431216
C	-4.916920	-0.018257	0.461170
C	-3.187538	4.639798	-3.043603
C	-4.977013	4.732773	-1.291708
C	-1.348100	-1.318359	-0.147349
C	-0.221431	-1.404771	0.564165
C	1.129544	-1.475698	0.012834
C	1.273580	-1.471547	-1.476918
C	2.146248	-1.535117	0.895636
C	3.580650	-1.602952	0.591529
C	5.691013	-1.679631	1.636791
C	6.162618	-3.032879	1.374089
C	6.581259	-4.140740	1.186637
H	-3.402309	0.164362	-1.033987
H	-2.803374	1.167774	1.779229
H	-1.687687	1.244574	0.437187
H	-4.348856	2.728690	0.618436
H	-2.760698	3.403587	0.856473
H	-3.828648	2.271812	-1.774131
H	-2.159852	2.724457	-1.510939
H	-2.887740	5.047384	-0.969911
H	-3.308087	-2.080414	0.061039
H	-2.681284	-1.334746	1.520450
H	-5.398930	-0.892745	0.021234
H	-5.021055	-0.094241	1.546070
H	-5.480280	0.857168	0.137737
H	-3.789719	4.004027	-3.697018
H	-2.138071	4.431685	-3.257876
H	-3.381925	5.675879	-3.324778
H	-5.227691	4.634199	-0.235365
H	-5.202282	5.759916	-1.582299
H	-5.648350	4.078646	-1.853880
H	-1.297032	-1.293745	-1.232449
H	-0.295829	-1.419810	1.647922
H	0.843113	-0.558293	-1.892447
H	0.720339	-2.308054	-1.907540
H	2.304659	-1.540995	-1.799333
H	1.904847	-1.530027	1.951945
H	6.073079	-1.339095	2.599784
H	6.065073	-1.001843	0.865724
H	6.937667	-5.126836	1.008379

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	1.418079
O1	C17	1.347929
O2	C17	1.202679
C3	H21	1.096782
C3	C9	1.524435
C3	C4	1.529412
C3	C8	1.537466
C4	C5	1.526453
C4	H22	1.096214
C4	H23	1.094423
C5	H24	1.093114
C5	C6	1.525284
C5	H25	1.094788
C6	C7	1.529394
C6	H26	1.096346
C6	H27	1.096020
C7	C11	1.525288
C7	H28	1.096890
C7	C10	1.524982
C8	H30	1.094644
C8	H29	1.095861
C8	C12	1.491229
C9	H32	1.092532
C9	H33	1.090116
C9	H31	1.091149
C10	H34	1.092601
C10	H36	1.091013
C10	H35	1.091148
C11	H37	1.090145
C11	H38	1.090968
C11	H39	1.092983
C12	C13	1.335329
C12	H40	1.086580
C13	C14	1.460866
C13	H41	1.086412
C14	C15	1.496705
C14	C16	1.347797
C15	H42	1.091787
C15	H44	1.082543
C15	H43	1.091446
C16	C17	1.467853
C16	H45	1.083554
C18	C19	1.456950
C18	H47	1.092640
C18	H46	1.090548
C19	C20	1.199064
C20	H48	1.063573

Total SCF energy

	Value	Units
Total Energy	-853.23016778	Eh
Nuclear Repulsion	1437.95150092	Eh
Electronic Energy	-2291.18166871	Eh
One Electron Energy	-4009.95084332	Eh
Two Electron Energy	1718.76917461	Eh
Potential Energy	-1702.41697327	Eh
Kinetic Energy	849.18680549	Eh
Virial Ratio	2.00476145
Dispersion correction	-0.019029038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.97513	44.13714	-0.83799
y	26.17565	-25.90224	0.27341
z	-10.56999	10.87673	0.30674
μ [Debye]			2.37230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23016778	Eh
Final Single Point Energy	-853.24919682
Nuclear Repulsion	1437.95150092	Eh
Dispersion correction	-0.019029038	Eh

Report data

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