Kinoprene_CONF122_gas

Title:	Kinoprene_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350477
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_CONF122_gas
O	3.434486	-1.498845	1.446401
O	3.134015	-1.706731	-0.758756
C	-4.360778	-0.106441	0.126384
C	-3.585646	1.158207	0.522187
C	-2.532711	1.624303	-0.478295
C	-1.801296	2.877943	-0.005730
C	-0.557470	3.259027	-0.816923
C	-3.629357	-1.401048	0.527511
C	-5.751418	-0.106182	0.755228
C	0.582012	2.261721	-0.625878
C	-0.869271	3.453989	-2.297366
C	-2.296768	-1.578952	-0.113317
C	-1.135306	-1.624470	0.544608
C	0.183101	-1.710935	-0.076597
C	0.239785	-1.852885	-1.565529
C	1.252385	-1.623930	0.739394
C	2.665917	-1.621246	0.345774
C	4.834467	-1.413302	1.237165
C	5.247026	-0.095867	0.770953
C	5.606419	0.988787	0.408033
H	-4.484558	-0.109495	-0.963865
H	-4.298063	1.976611	0.671760
H	-3.115347	0.997495	1.499609
H	-1.812630	0.824498	-0.656243
H	-3.018851	1.816372	-1.439964
H	-1.501813	2.741762	1.039220
H	-2.501871	3.719998	-0.007033
H	-0.213766	4.222349	-0.423627
H	-4.265831	-2.250130	0.253500
H	-3.527538	-1.429275	1.616989
H	-5.688050	-0.067238	1.845027
H	-6.331286	0.758219	0.429936
H	-6.315773	-1.001754	0.490243
H	1.488050	2.596832	-1.132639
H	0.338009	1.276945	-1.028894
H	0.826064	2.127635	0.429037
H	-1.148809	2.513447	-2.776126
H	-1.690673	4.157333	-2.446645
H	-0.001701	3.841660	-2.833266
H	-2.302058	-1.645079	-1.197679
H	-1.151006	-1.545184	1.627935
H	1.250349	-1.955409	-1.939700
H	-0.212005	-0.980294	-2.043182
H	-0.339198	-2.722245	-1.881587
H	1.075290	-1.520098	1.803322
H	5.178665	-2.178403	0.537160
H	5.285637	-1.617472	2.208688
H	5.918740	1.949524	0.077044

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	1.418113
O1	C17	1.347984
O2	C17	1.202668
C3	C8	1.540093
C3	H21	1.097257
C3	C9	1.526212
C3	C4	1.535195
C4	H23	1.096523
C4	H22	1.095306
C4	C5	1.525412
C5	H24	1.090812
C5	H25	1.094546
C5	C6	1.526401
C6	H27	1.095383
C6	H26	1.095516
C6	C7	1.533089
C7	C11	1.525432
C7	C10	1.526282
C7	H28	1.095812
C8	H30	1.094590
C8	H29	1.095957
C8	C12	1.489330
C9	H32	1.090528
C9	H31	1.092334
C9	H33	1.091221
C10	H36	1.091048
C10	H34	1.090876
C10	H35	1.091670
C11	H39	1.090942
C11	H38	1.091640
C11	H37	1.091775
C12	H40	1.086389
C12	C13	1.335639
C13	H41	1.086338
C13	C14	1.459989
C14	C15	1.496757
C14	C16	1.347880
C15	H42	1.082476
C15	H44	1.091284
C15	H43	1.092557
C16	C17	1.467316
C16	H45	1.083553
C18	C19	1.457118
C18	H47	1.090457
C18	H46	1.092638
C19	C20	1.198895
C20	H48	1.063068

Total SCF energy

	Value	Units
Total Energy	-853.22635591	Eh
Nuclear Repulsion	1537.61622617	Eh
Electronic Energy	-2390.84258207	Eh
One Electron Energy	-4209.46785411	Eh
Two Electron Energy	1818.62527204	Eh
Potential Energy	-1702.41508602	Eh
Kinetic Energy	849.18873011	Eh
Virial Ratio	2.00475469
Dispersion correction	-0.022144684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.57331	29.77965	-0.79365
y	15.88438	-15.79616	0.08823
z	-6.29041	6.63761	0.34720
μ [Debye]			2.21329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22635591	Eh
Final Single Point Energy	-853.24850059
Nuclear Repulsion	1537.61622617	Eh
Dispersion correction	-0.022144684	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License