Kinoprene_CONF173_gas

Title:	Kinoprene_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350453
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_CONF173_gas
O	4.150730	-2.821822	1.782100
O	4.028914	-2.724867	-0.448864
C	-3.164795	0.280306	0.073542
C	-4.318037	1.115706	0.636400
C	-4.365438	2.582046	0.212806
C	-4.493205	2.784495	-1.292721
C	-4.738289	4.232530	-1.721588
C	-1.802534	0.863003	0.475448
C	-3.297574	-1.167598	0.532770
C	-3.560250	5.139642	-1.378847
C	-5.045012	4.300599	-3.213983
C	-0.645749	0.131458	-0.115934
C	0.315529	-0.466724	0.592099
C	1.468707	-1.174226	0.041952
C	1.593397	-1.250796	-1.447255
C	2.339308	-1.700572	0.926368
C	3.566290	-2.447917	0.626287
C	5.369754	-3.539121	1.680974
C	6.510078	-2.670541	1.420083
C	7.467522	-1.973218	1.234308
H	-3.227936	0.292751	-1.021249
H	-5.259765	0.638407	0.344994
H	-4.283883	1.061940	1.730315
H	-5.223738	3.050321	0.705254
H	-3.488512	3.111297	0.595010
H	-5.318327	2.162992	-1.659061
H	-3.594580	2.417007	-1.802163
H	-5.618614	4.598079	-1.178751
H	-1.721307	0.876375	1.567356
H	-1.747413	1.906478	0.146813
H	-3.222135	-1.240810	1.620415
H	-4.262862	-1.584256	0.241724
H	-2.520388	-1.803729	0.109075
H	-3.741486	6.162914	-1.711026
H	-2.647676	4.793156	-1.870425
H	-3.364336	5.178981	-0.307129
H	-5.256224	5.322493	-3.532411
H	-4.198707	3.941662	-3.804254
H	-5.910197	3.688385	-3.473434
H	-0.611779	0.104073	-1.201742
H	0.254505	-0.428276	1.676080
H	0.701656	-1.712221	-1.875348
H	2.459791	-1.815198	-1.767738
H	1.664219	-0.245689	-1.867491
H	2.133509	-1.570579	1.982247
H	5.312196	-4.312583	0.911431
H	5.497452	-4.031505	2.645649
H	8.310992	-1.350760	1.057323

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	1.418014
O1	C17	1.348065
O2	C17	1.202777
C3	H21	1.096681
C3	C9	1.524778
C3	C4	1.531231
C3	C8	1.535194
C4	H23	1.095768
C4	H22	1.095255
C4	C5	1.527034
C5	H24	1.094744
C5	C6	1.524441
C5	H25	1.093246
C6	H27	1.096406
C6	H26	1.096037
C6	C7	1.529967
C7	C10	1.525811
C7	H28	1.096937
C7	C11	1.525108
C8	H30	1.095390
C8	H29	1.095007
C8	C12	1.490987
C9	H33	1.090045
C9	H32	1.090914
C9	H31	1.092713
C10	H36	1.090188
C10	H34	1.090997
C10	H35	1.092929
C11	H38	1.092469
C11	H37	1.090997
C11	H39	1.091176
C12	H40	1.086684
C12	C13	1.335361
C13	H41	1.086378
C13	C14	1.460493
C14	C15	1.496378
C14	C16	1.348027
C15	H44	1.091721
C15	H42	1.091503
C15	H43	1.082542
C16	H45	1.083574
C16	C17	1.467671
C18	H47	1.090572
C18	C19	1.456995
C18	H46	1.092590
C19	C20	1.198946
C20	H48	1.063118

Total SCF energy

	Value	Units
Total Energy	-853.22991740	Eh
Nuclear Repulsion	1425.36150592	Eh
Electronic Energy	-2278.59142332	Eh
One Electron Energy	-3984.72121257	Eh
Two Electron Energy	1706.12978925	Eh
Potential Energy	-1702.41362174	Eh
Kinetic Energy	849.18370434	Eh
Virial Ratio	2.00476483
Dispersion correction	-0.019005464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73384	44.81120	-0.92264
y	27.20685	-26.78653	0.42032
z	-11.07707	11.37066	0.29359
μ [Debye]			2.68293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2299174	Eh
Final Single Point Energy	-853.24892286
Nuclear Repulsion	1425.36150592	Eh
Dispersion correction	-0.019005464	Eh

Report data

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