Kinoprene_CONF689_gas

Title:	Kinoprene_CONF689_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350322
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_CONF689_gas
O	3.390095	-0.984509	-0.929315
O	3.203267	-2.515492	0.689842
C	-3.765950	-0.237752	-0.571868
C	-3.232626	1.071571	0.020011
C	-2.977083	2.157533	-1.018449
C	-2.431099	3.459443	-0.437576
C	-1.104068	3.354783	0.319809
C	-3.626475	-1.396287	0.415124
C	-5.223472	-0.101272	-1.002561
C	-0.001059	2.730815	-0.528564
C	-0.680494	4.731528	0.820877
C	-2.243750	-1.873632	0.728287
C	-1.112678	-1.501219	0.123304
C	0.225215	-1.984818	0.456001
C	0.346959	-3.030184	1.520056
C	1.253930	-1.436769	-0.221393
C	2.681839	-1.735593	-0.062649
C	4.799963	-1.133114	-0.903313
C	5.418616	-0.397866	0.191792
C	5.953351	0.222709	1.067150
H	-3.179363	-0.479095	-1.467166
H	-3.944617	1.438851	0.769057
H	-2.308074	0.872567	0.566518
H	-2.289910	1.772696	-1.779239
H	-3.903424	2.386073	-1.552743
H	-3.182569	3.891325	0.232524
H	-2.308461	4.181287	-1.252927
H	-1.253945	2.717404	1.198206
H	-4.194124	-2.260187	0.046886
H	-4.118656	-1.126801	1.357946
H	-5.584477	-1.011957	-1.482989
H	-5.867245	0.096143	-0.142247
H	-5.363091	0.714979	-1.711035
H	0.158815	3.300416	-1.447301
H	-0.231999	1.703099	-0.813242
H	0.945552	2.705227	0.012675
H	-1.450848	5.183569	1.448000
H	0.235171	4.676610	1.411342
H	-0.494359	5.412466	-0.012943
H	-2.193563	-2.606697	1.527560
H	-1.155000	-0.767625	-0.675433
H	1.370288	-3.341425	1.687416
H	-0.243028	-3.908263	1.251457
H	-0.054292	-2.652573	2.462529
H	1.028671	-0.682359	-0.966178
H	5.151275	-0.735697	-1.856160
H	5.086734	-2.186000	-0.849640
H	6.421192	0.762174	1.854660

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	1.417917
O1	C17	1.347911
O2	C17	1.202652
C3	H21	1.097219
C3	C9	1.525940
C3	C8	1.528336
C3	C4	1.532672
C4	H23	1.092277
C4	H22	1.096766
C4	C5	1.524144
C5	C6	1.526592
C5	H25	1.093530
C5	H24	1.095038
C6	C7	1.531534
C6	H27	1.095854
C6	H26	1.095565
C7	C11	1.525094
C7	C10	1.525025
C7	H28	1.095580
C8	H29	1.097337
C8	C12	1.495947
C8	H30	1.097168
C9	H33	1.089814
C9	H32	1.092500
C9	H31	1.091092
C10	H36	1.090718
C10	H34	1.092741
C10	H35	1.091135
C11	H38	1.090920
C11	H39	1.092510
C11	H37	1.091361
C12	C13	1.335672
C12	H40	1.085698
C13	H41	1.085326
C13	C14	1.460997
C14	C15	1.496604
C14	C16	1.348138
C15	H42	1.082628
C15	H44	1.091718
C15	H43	1.091445
C16	C17	1.467453
C16	H45	1.083781
C18	H46	1.090540
C18	H47	1.092560
C18	C19	1.456906
C19	C20	1.198877
C20	H48	1.063047

Total SCF energy

	Value	Units
Total Energy	-853.22765146	Eh
Nuclear Repulsion	1511.76187264	Eh
Electronic Energy	-2364.98952410	Eh
One Electron Energy	-4157.63226491	Eh
Two Electron Energy	1792.64274081	Eh
Potential Energy	-1702.41002645	Eh
Kinetic Energy	849.18237499	Eh
Virial Ratio	2.00476373
Dispersion correction	-0.020738037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13394	30.24884	-0.88510
y	18.85483	-18.60776	0.24707
z	-0.83949	0.61925	-0.22025
μ [Debye]			2.40192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22765146	Eh
Final Single Point Energy	-853.2483895
Nuclear Repulsion	1511.76187264	Eh
Dispersion correction	-0.020738037	Eh

Report data

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