Kinoprene_CONF32_gas

Title:	Kinoprene_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350394
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_CONF32_gas
O	3.498127	-1.718639	1.297023
O	3.116029	-1.793111	-0.904080
C	-4.408870	-0.183571	0.136464
C	-3.720013	1.156002	0.424586
C	-2.618421	1.559946	-0.549776
C	-2.012935	2.917771	-0.215505
C	-0.831060	3.321827	-1.099815
C	-3.597192	-1.398940	0.619213
C	-5.790839	-0.217343	0.783680
C	-0.468182	4.784873	-0.867450
C	0.388646	2.433962	-0.868321
C	-2.286365	-1.583051	-0.063998
C	-1.101664	-1.631965	0.550814
C	0.191313	-1.743373	-0.118145
C	0.191580	-1.862125	-1.610299
C	1.290642	-1.702378	0.661027
C	2.689180	-1.743221	0.219172
C	4.893865	-1.701506	1.045901
C	5.373508	-0.378340	0.669031
C	5.792086	0.708635	0.384270
H	-4.542913	-0.275666	-0.948878
H	-4.480287	1.944610	0.423745
H	-3.318204	1.138167	1.444693
H	-1.835025	0.803043	-0.555010
H	-3.026348	1.586231	-1.566441
H	-1.687056	2.923896	0.831794
H	-2.794545	3.682097	-0.289138
H	-1.140408	3.213827	-2.146815
H	-4.202881	-2.296536	0.446892
H	-3.451739	-1.329610	1.701951
H	-6.305638	-1.160048	0.591558
H	-5.718843	-0.096209	1.866922
H	-6.422568	0.587295	0.406032
H	0.357965	5.098592	-1.507341
H	-0.162389	4.951331	0.168176
H	-1.313011	5.444849	-1.071132
H	0.731917	2.507476	0.166245
H	0.188453	1.380962	-1.068479
H	1.219513	2.729454	-1.510346
H	-2.331836	-1.665902	-1.146402
H	-1.075018	-1.539841	1.632860
H	1.186225	-1.970227	-2.023570
H	-0.267525	-0.977190	-2.056900
H	-0.408520	-2.719937	-1.918708
H	1.153491	-1.615471	1.732327
H	5.167569	-2.426979	0.276200
H	5.361295	-2.009257	1.981812
H	6.154610	1.672463	0.119546

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	1.347873
O1	C18	1.418253
O2	C17	1.202657
C3	H21	1.097459
C3	C8	1.539152
C3	C9	1.526390
C3	C4	1.533621
C4	H23	1.096534
C4	H22	1.095409
C4	C5	1.525142
C5	H24	1.089330
C5	H25	1.095766
C5	C6	1.523824
C6	C7	1.530390
C6	H27	1.095687
C6	H26	1.096845
C7	C10	1.525181
C7	C11	1.526295
C7	H28	1.097073
C8	H30	1.094662
C8	H29	1.096464
C8	C12	1.489611
C9	H33	1.090478
C9	H31	1.091156
C9	H32	1.092369
C10	H35	1.092584
C10	H34	1.091054
C10	H36	1.091234
C11	H39	1.090803
C11	H38	1.090390
C11	H37	1.092505
C12	H40	1.086522
C12	C13	1.335628
C13	H41	1.086287
C13	C14	1.460037
C14	C15	1.496872
C14	C16	1.348078
C15	H42	1.082496
C15	H44	1.091365
C15	H43	1.092401
C16	H45	1.083534
C16	C17	1.467247
C18	H47	1.090473
C18	H46	1.092550
C18	C19	1.457003
C19	C20	1.199088
C20	H48	1.063234

Total SCF energy

	Value	Units
Total Energy	-853.22799718	Eh
Nuclear Repulsion	1515.80877665	Eh
Electronic Energy	-2369.03677383	Eh
One Electron Energy	-4165.80865067	Eh
Two Electron Energy	1796.77187684	Eh
Potential Energy	-1702.41882369	Eh
Kinetic Energy	849.19082651	Eh
Virial Ratio	2.00475414
Dispersion correction	-0.021023750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.84980	30.02047	-0.82933
y	18.65853	-18.64711	0.01142
z	-4.09215	4.41111	0.31896
μ [Debye]			2.25870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22799718	Eh
Final Single Point Energy	-853.24902093
Nuclear Repulsion	1515.80877665	Eh
Dispersion correction	-0.021023750	Eh

Report data

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