Kinoprene_CONF345_gas

Title:	Kinoprene_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350387
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_CONF345_gas
O	3.943303	-0.660890	0.778602
O	3.444327	-2.265477	-0.696134
C	-4.015752	-0.274115	-0.018057
C	-3.243232	0.884220	-0.658294
C	-2.710745	1.935304	0.310529
C	-1.760142	2.935622	-0.342810
C	-2.333582	3.753846	-1.502282
C	-3.157101	-1.096899	0.957495
C	-5.294355	0.190612	0.671036
C	-3.563308	4.553643	-1.085389
C	-1.260082	4.676284	-2.071213
C	-1.904800	-1.614151	0.336170
C	-0.674503	-1.247891	0.704115
C	0.571308	-1.706836	0.096068
C	0.475561	-2.721731	-0.999055
C	1.713835	-1.168000	0.565817
C	3.081031	-1.460960	0.120246
C	5.322256	-0.840211	0.499406
C	5.887181	-1.979612	1.210504
C	6.378488	-2.895875	1.807708
H	-4.308159	-0.944646	-0.835339
H	-2.402651	0.477511	-1.229469
H	-3.898472	1.361856	-1.393345
H	-3.539526	2.463644	0.789856
H	-2.163808	1.448081	1.122576
H	-0.877082	2.393164	-0.697893
H	-1.397115	3.628898	0.424319
H	-2.631479	3.063824	-2.299841
H	-3.758158	-1.941588	1.311285
H	-2.918863	-0.503480	1.844254
H	-5.082209	0.823172	1.534710
H	-5.924076	0.764178	-0.010734
H	-5.882443	-0.656739	1.027113
H	-3.326821	5.232352	-0.262255
H	-4.382306	3.911556	-0.758148
H	-3.938474	5.158763	-1.912102
H	-0.384742	4.114012	-2.400428
H	-1.631360	5.240772	-2.927878
H	-0.925455	5.397177	-1.321630
H	-2.037455	-2.312776	-0.485306
H	-0.571133	-0.539503	1.521612
H	-0.111182	-2.322482	-1.828770
H	-0.046209	-3.610487	-0.639854
H	1.443460	-3.023005	-1.379123
H	1.642106	-0.432757	1.358524
H	5.808346	0.077721	0.831808
H	5.499621	-0.948202	-0.573224
H	6.803194	-3.718143	2.331452

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	1.418315
O1	C17	1.347983
O2	C17	1.202376
C3	C4	1.532459
C3	C9	1.525007
C3	H21	1.096843
C3	C8	1.538167
C4	C5	1.525430
C4	H23	1.094429
C4	H22	1.094637
C5	C6	1.526805
C5	H25	1.093593
C5	H24	1.093515
C6	C7	1.530588
C6	H27	1.095859
C6	H26	1.095509
C7	C10	1.525025
C7	H28	1.095889
C7	C11	1.525443
C8	H29	1.095416
C8	H30	1.093273
C8	C12	1.490588
C9	H31	1.091362
C9	H33	1.091165
C9	H32	1.091026
C10	H35	1.090926
C10	H36	1.091043
C10	H34	1.092759
C11	H38	1.091040
C11	H39	1.092491
C11	H37	1.091216
C12	H40	1.086507
C12	C13	1.335350
C13	C14	1.460273
C13	H41	1.086646
C14	C16	1.347730
C14	C15	1.496153
C15	H44	1.082611
C15	H42	1.091831
C15	H43	1.091401
C16	H45	1.083564
C16	C17	1.467509
C18	H46	1.090584
C18	H47	1.092545
C18	C19	1.457064
C19	C20	1.198988
C20	H48	1.063394

Total SCF energy

	Value	Units
Total Energy	-853.22849286	Eh
Nuclear Repulsion	1479.56125358	Eh
Electronic Energy	-2332.78974644	Eh
One Electron Energy	-4093.18213763	Eh
Two Electron Energy	1760.39239119	Eh
Potential Energy	-1702.41977465	Eh
Kinetic Energy	849.19128178	Eh
Virial Ratio	2.00475418
Dispersion correction	-0.020227720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.20666	37.38228	-0.82438
y	22.93572	-22.57168	0.36405
z	-6.58840	6.76171	0.17330
μ [Debye]			2.33260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22849286	Eh
Final Single Point Energy	-853.24872058
Nuclear Repulsion	1479.56125358	Eh
Dispersion correction	-0.020227720	Eh

Report data

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