Kinoprene_CONF381_gas

Title:	Kinoprene_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350378
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_CONF381_gas
O	4.010988	-0.819097	-0.100009
O	3.263217	-2.159719	1.526427
C	-3.941001	-0.161312	-0.528999
C	-3.218525	1.100957	-0.054478
C	-2.528205	1.898483	-1.154539
C	-1.770128	3.122950	-0.646437
C	-2.598814	4.177504	0.090370
C	-2.999239	-1.173323	-1.210262
C	-4.708627	-0.800252	0.625196
C	-1.698015	5.318284	0.553231
C	-3.742725	4.711327	-0.765182
C	-1.869986	-1.619629	-0.342642
C	-0.588071	-1.328505	-0.579154
C	0.546494	-1.713372	0.255661
C	0.270559	-2.561689	1.457285
C	1.758392	-1.259937	-0.121781
C	3.041986	-1.494499	0.549343
C	5.332993	-0.961741	0.393364
C	5.959792	-2.196790	-0.059361
C	6.501941	-3.196042	-0.440321
H	-4.672530	0.135738	-1.289908
H	-3.953688	1.737392	0.447794
H	-2.483280	0.831215	0.711829
H	-1.809856	1.261630	-1.677060
H	-3.264298	2.192767	-1.909485
H	-1.272603	3.604685	-1.495905
H	-0.966505	2.782962	0.015808
H	-3.031269	3.716940	0.985653
H	-2.604907	-0.749661	-2.136362
H	-3.593206	-2.045101	-1.505204
H	-5.457001	-0.113565	1.022888
H	-5.229386	-1.706207	0.310414
H	-4.048228	-1.067025	1.452633
H	-1.242802	5.828918	-0.298589
H	-0.889197	4.955646	1.189691
H	-2.256886	6.062729	1.122247
H	-3.366379	5.148806	-1.693133
H	-4.456843	3.932088	-1.034459
H	-4.297960	5.489017	-0.238530
H	-2.132974	-2.201623	0.535218
H	-0.347705	-0.744562	-1.463380
H	-0.230334	-3.483598	1.156651
H	-0.406142	-2.039507	2.136546
H	1.168780	-2.821825	2.002766
H	1.817708	-0.647853	-1.013967
H	5.357906	-0.911053	1.484363
H	5.883879	-0.105590	0.002342
H	6.970690	-4.089222	-0.776251

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	1.418260
O1	C17	1.347884
O2	C17	1.202561
C3	C4	1.529858
C3	C8	1.541169
C3	H21	1.096520
C3	C9	1.526322
C4	H22	1.094437
C4	C5	1.524048
C4	H23	1.095706
C5	C6	1.527144
C5	H25	1.094705
C5	H24	1.092994
C6	H26	1.095991
C6	H27	1.095432
C6	C7	1.530258
C7	C11	1.524949
C7	H28	1.095750
C7	C10	1.525470
C8	H29	1.092084
C8	C12	1.492369
C8	H30	1.095347
C9	H32	1.091344
C9	H33	1.091763
C9	H31	1.090762
C10	H35	1.091226
C10	H34	1.092503
C10	H36	1.091015
C11	H39	1.091077
C11	H37	1.092757
C11	H38	1.090728
C12	H40	1.085596
C12	C13	1.335664
C13	C14	1.460232
C13	H41	1.086564
C14	C16	1.347873
C14	C15	1.496557
C15	H44	1.082599
C15	H43	1.091785
C15	H42	1.091417
C16	H45	1.083587
C16	C17	1.467324
C18	H47	1.090582
C18	H46	1.092460
C18	C19	1.457115
C19	C20	1.198983
C20	H48	1.063177

Total SCF energy

	Value	Units
Total Energy	-853.22863174	Eh
Nuclear Repulsion	1474.93559758	Eh
Electronic Energy	-2328.16422931	Eh
One Electron Energy	-4083.90912135	Eh
Two Electron Energy	1755.74489204	Eh
Potential Energy	-1702.41653766	Eh
Kinetic Energy	849.18790592	Eh
Virial Ratio	2.00475834
Dispersion correction	-0.019978710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.19891	37.42243	-0.77648
y	23.38016	-23.00773	0.37243
z	-1.53598	1.15697	-0.37901
μ [Debye]			2.39155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22863174	Eh
Final Single Point Energy	-853.24861045
Nuclear Repulsion	1474.93559758	Eh
Dispersion correction	-0.019978710	Eh

Report data

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