Kinoprene_CONF59_gas

Title:	Kinoprene_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350342
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_CONF59_gas
O	3.567112	-1.498371	1.363814
O	3.202143	-1.606837	-0.838967
C	-4.383047	0.013899	0.099055
C	-4.048933	1.359231	0.750472
C	-2.623867	1.885437	0.601231
C	-2.185870	2.099417	-0.842902
C	-0.909012	2.926807	-1.003152
C	-3.527203	-1.149612	0.635171
C	-5.864515	-0.289740	0.309021
C	0.284551	2.296089	-0.294212
C	-0.598379	3.139282	-2.480929
C	-2.204455	-1.305985	-0.035754
C	-1.023270	-1.365226	0.583450
C	0.271492	-1.498984	-0.076856
C	0.279910	-1.633333	-1.567420
C	1.365580	-1.469048	0.709908
C	2.766887	-1.534373	0.279878
C	4.965023	-1.501230	1.124393
C	5.462232	-0.194836	0.713292
C	5.896082	0.880069	0.406641
H	-4.212277	0.093187	-0.981299
H	-4.737361	2.108821	0.345242
H	-4.287543	1.286672	1.817815
H	-2.566166	2.841630	1.132282
H	-1.923170	1.221067	1.110264
H	-2.994876	2.595816	-1.391687
H	-2.039001	1.131508	-1.335680
H	-1.091696	3.909702	-0.551264
H	-4.083040	-2.081431	0.475933
H	-3.401246	-1.055721	1.718483
H	-6.092691	-0.417299	1.369805
H	-6.493148	0.519430	-0.064980
H	-6.163637	-1.204503	-0.204670
H	0.491578	1.296516	-0.682369
H	0.127059	2.201245	0.780180
H	1.186828	2.892458	-0.437582
H	-0.397057	2.186729	-2.977500
H	-1.430752	3.613802	-3.003489
H	0.281289	3.769635	-2.618300
H	-2.244536	-1.389122	-1.118360
H	-1.000780	-1.277711	1.666245
H	-0.179432	-0.754151	-2.025453
H	-0.316565	-2.496044	-1.869476
H	1.276988	-1.744137	-1.974179
H	1.221808	-1.369218	1.779209
H	5.238164	-2.251673	0.378814
H	5.421126	-1.785913	2.073054
H	6.273385	1.830624	0.116063

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	C17	1.347803
O1	C18	1.418269
O2	C17	1.202711
C3	H21	1.096637
C3	C9	1.526771
C3	C8	1.540665
C3	C4	1.531631
C4	H22	1.095459
C4	C5	1.526427
C4	H23	1.096093
C5	H24	1.095285
C5	H25	1.091549
C5	C6	1.524188
C6	C7	1.529909
C6	H27	1.096015
C6	H26	1.096388
C7	C11	1.524947
C7	C10	1.524793
C7	H28	1.097114
C8	H29	1.096630
C8	H30	1.094644
C8	C12	1.491394
C9	H32	1.090785
C9	H33	1.090937
C9	H31	1.092519
C10	H36	1.091015
C10	H35	1.090008
C10	H34	1.092095
C11	H37	1.092918
C11	H39	1.090886
C11	H38	1.091367
C12	H40	1.086533
C12	C13	1.334961
C13	H41	1.086559
C13	C14	1.459556
C14	C15	1.496630
C14	C16	1.347933
C15	H44	1.082541
C15	H43	1.091463
C15	H42	1.092589
C16	H45	1.083532
C16	C17	1.467261
C18	H47	1.090427
C18	H46	1.092547
C18	C19	1.457013
C19	C20	1.199034
C20	H48	1.063178

Total SCF energy

	Value	Units
Total Energy	-853.22701651	Eh
Nuclear Repulsion	1543.58944546	Eh
Electronic Energy	-2396.81646197	Eh
One Electron Energy	-4221.35956154	Eh
Two Electron Energy	1824.54309956	Eh
Potential Energy	-1702.41776034	Eh
Kinetic Energy	849.19074383	Eh
Virial Ratio	2.00475308
Dispersion correction	-0.022958950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01210	31.19607	-0.81603
y	14.84351	-14.78155	0.06196
z	-6.14172	6.53952	0.39780
μ [Debye]			2.31288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22701651	Eh
Final Single Point Energy	-853.24997546
Nuclear Repulsion	1543.58944546	Eh
Dispersion correction	-0.022958950	Eh

Report data

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