Kinoprene_CONF298_gas

Title:	Kinoprene_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350402
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_CONF298_gas
O	3.771125	-0.351600	0.339658
O	3.239826	-2.164890	-0.855193
C	-4.265600	-0.441174	0.044468
C	-3.604377	0.497141	-0.970165
C	-2.950747	1.745750	-0.388023
C	-2.164667	2.517379	-1.443475
C	-1.341155	3.700774	-0.924352
C	-3.273578	-0.969583	1.095467
C	-5.466072	0.196828	0.735106
C	-2.210033	4.776100	-0.279505
C	-0.228620	3.257346	0.022903
C	-2.045514	-1.565612	0.495805
C	-0.813016	-1.084395	0.678519
C	0.410385	-1.606982	0.077045
C	0.296505	-2.823067	-0.787419
C	1.551340	-0.941143	0.345875
C	2.898894	-1.260746	-0.139088
C	5.136935	-0.541866	0.007826
C	5.769617	-1.557581	0.839659
C	6.305470	-2.373584	1.535957
H	-4.631349	-1.306724	-0.521067
H	-2.845419	-0.063803	-1.524646
H	-4.353331	0.793916	-1.711946
H	-3.710511	2.391633	0.060895
H	-2.275658	1.459950	0.422272
H	-2.855307	2.875419	-2.214756
H	-1.486194	1.821861	-1.949302
H	-0.860394	4.149272	-1.800929
H	-3.786931	-1.727889	1.696881
H	-2.999081	-0.169731	1.788608
H	-5.975699	-0.517504	1.383814
H	-5.171405	1.044933	1.355589
H	-6.194631	0.557579	0.007603
H	-1.620810	5.659385	-0.028382
H	-2.668981	4.421484	0.645304
H	-3.013517	5.095328	-0.945900
H	0.432045	4.090008	0.268729
H	-0.626701	2.876421	0.965619
H	0.383688	2.469293	-0.419880
H	-2.198670	-2.428092	-0.147199
H	-0.690806	-0.215774	1.319898
H	1.250951	-3.152532	-1.177900
H	-0.369007	-2.623144	-1.629487
H	-0.147112	-3.643346	-0.220214
H	1.494051	-0.072386	0.991294
H	5.615115	0.423468	0.177901
H	5.257392	-0.798665	-1.047349
H	6.771684	-3.113192	2.141314

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	1.418362
O1	C17	1.347787
O2	C17	1.202713
C3	C4	1.532035
C3	H21	1.096713
C3	C9	1.524848
C3	C8	1.538806
C4	H23	1.095101
C4	H22	1.094589
C4	C5	1.524843
C5	C6	1.525553
C5	H24	1.093587
C5	H25	1.092705
C6	C7	1.532346
C6	H26	1.095468
C6	H27	1.095414
C7	H28	1.095750
C7	C11	1.526976
C7	C10	1.525484
C8	C12	1.490968
C8	H29	1.095563
C8	H30	1.093415
C9	H31	1.091243
C9	H33	1.090963
C9	H32	1.091380
C10	H35	1.091631
C10	H34	1.091072
C10	H36	1.091593
C11	H39	1.091790
C11	H37	1.090979
C11	H38	1.091918
C12	H40	1.086638
C12	C13	1.335667
C13	C14	1.459993
C13	H41	1.086648
C14	C16	1.348106
C14	C15	1.496372
C15	H42	1.082585
C15	H43	1.091766
C15	H44	1.091501
C16	H45	1.083783
C16	C17	1.467391
C18	H46	1.090620
C18	H47	1.092634
C18	C19	1.457364
C19	C20	1.199096
C20	H48	1.063406

Total SCF energy

	Value	Units
Total Energy	-853.22794127	Eh
Nuclear Repulsion	1507.98240327	Eh
Electronic Energy	-2361.21034454	Eh
One Electron Energy	-4150.06184951	Eh
Two Electron Energy	1788.85150497	Eh
Potential Energy	-1702.41459689	Eh
Kinetic Energy	849.18665562	Eh
Virial Ratio	2.00475901
Dispersion correction	-0.021172170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.11538	34.31117	-0.80421
y	19.14572	-18.75583	0.38989
z	-2.08454	2.24224	0.15770
μ [Debye]			2.30680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22794127	Eh
Final Single Point Energy	-853.24911344
Nuclear Repulsion	1507.98240327	Eh
Dispersion correction	-0.021172170	Eh

Report data

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