Kinoprene_CONF313_gas

Title:	Kinoprene_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350395
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_CONF313_gas
O	3.840352	-0.413496	0.340468
O	3.290261	-2.271511	-0.775569
C	-4.242026	-0.439530	0.051957
C	-3.626285	0.513322	-0.977807
C	-3.003815	1.784920	-0.411349
C	-2.299649	2.602310	-1.490170
C	-1.523758	3.827294	-0.994482
C	-3.219875	-0.926932	1.092354
C	-5.454052	0.162070	0.755167
C	-2.428800	4.861325	-0.332304
C	-0.367797	3.443633	-0.073805
C	-1.997751	-1.525110	0.483143
C	-0.761500	-1.048322	0.651818
C	0.456457	-1.599513	0.064280
C	0.324850	-2.816290	-0.796824
C	1.610462	-0.962234	0.345691
C	2.957478	-1.328095	-0.107902
C	5.206884	-0.641884	0.037675
C	5.808782	-1.632553	0.920131
C	6.324345	-2.428296	1.653814
H	-4.586867	-1.320731	-0.502563
H	-2.858207	-0.025963	-1.541340
H	-4.395889	0.782311	-1.709001
H	-3.770932	2.392199	0.077318
H	-2.282391	1.519968	0.365463
H	-3.037133	2.925343	-2.233035
H	-1.603901	1.946821	-2.025118
H	-1.088109	4.295944	-1.884051
H	-3.709227	-1.677523	1.723037
H	-2.941929	-0.107022	1.760276
H	-6.203648	0.494131	0.035513
H	-5.930835	-0.565981	1.413504
H	-5.181119	1.022746	1.368227
H	-3.257361	5.144690	-0.983963
H	-1.875507	5.770134	-0.090679
H	-2.855188	4.486649	0.600137
H	0.274527	2.688334	-0.530635
H	0.253896	4.310254	0.155799
H	-0.723183	3.044093	0.877997
H	-2.157885	-2.397099	-0.145113
H	-0.629691	-0.172587	1.281573
H	1.272113	-3.149884	-1.200926
H	-0.354336	-2.615597	-1.627549
H	-0.110543	-3.635461	-0.221515
H	1.566508	-0.084724	0.980110
H	5.699852	0.321087	0.174605
H	5.338146	-0.944291	-1.003842
H	6.769255	-3.143894	2.301678

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	1.418187
O1	C17	1.347959
O2	C17	1.202729
C3	C4	1.532148
C3	H21	1.096778
C3	C9	1.524937
C3	C8	1.537784
C4	H23	1.095121
C4	H22	1.094688
C4	C5	1.524895
C5	C6	1.525723
C5	H24	1.093641
C5	H25	1.092744
C6	C7	1.532416
C6	H27	1.095400
C6	H26	1.095482
C7	H28	1.095790
C7	C11	1.526790
C7	C10	1.525385
C8	C12	1.490819
C8	H29	1.095725
C8	H30	1.093447
C9	H32	1.091232
C9	H31	1.090899
C9	H33	1.091374
C10	H36	1.091620
C10	H35	1.091077
C10	H34	1.091544
C11	H38	1.090987
C11	H37	1.091673
C11	H39	1.091723
C12	H40	1.086606
C12	C13	1.335700
C13	C14	1.460285
C13	H41	1.086682
C14	C16	1.347978
C14	C15	1.496451
C15	H42	1.082539
C15	H43	1.091639
C15	H44	1.091599
C16	H45	1.083717
C16	C17	1.467669
C18	H47	1.092446
C18	H46	1.090450
C18	C19	1.456858
C19	C20	1.198876
C20	H48	1.062898

Total SCF energy

	Value	Units
Total Energy	-853.22830445	Eh
Nuclear Repulsion	1498.89583016	Eh
Electronic Energy	-2352.12413460	Eh
One Electron Energy	-4131.88548465	Eh
Two Electron Energy	1779.76135005	Eh
Potential Energy	-1702.41638181	Eh
Kinetic Energy	849.18807736	Eh
Virial Ratio	2.00475775
Dispersion correction	-0.020757746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.94844	35.14624	-0.80220
y	19.88144	-19.46564	0.41580
z	-2.51642	2.65805	0.14163
μ [Debye]			2.32471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22830445	Eh
Final Single Point Energy	-853.24906219
Nuclear Repulsion	1498.89583016	Eh
Dispersion correction	-0.020757746	Eh

Report data

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