Kinoprene_CONF4_gas

Title:	Kinoprene_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350374
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_CONF4_gas
O	3.189591	-1.291006	1.253493
O	2.887969	-1.695490	-0.926022
C	-4.317649	0.008285	0.089392
C	-3.332270	1.072516	0.598514
C	-2.280932	1.521695	-0.412852
C	-1.247618	2.458605	0.199823
C	-0.149078	2.922077	-0.759972
C	-3.820507	-1.425375	0.365154
C	-5.694519	0.187063	0.721982
C	0.663847	4.051780	-0.135115
C	0.773318	1.779388	-1.172188
C	-2.504530	-1.728862	-0.262426
C	-1.354472	-1.826262	0.409288
C	-0.033467	-1.932057	-0.201866
C	0.036497	-2.218371	-1.669653
C	1.026625	-1.694978	0.595814
C	2.427628	-1.581278	0.179242
C	4.556150	-1.004875	1.005949
C	4.739847	0.344417	0.486219
C	4.891496	1.463929	0.084537
H	-4.427732	0.127934	-0.995475
H	-3.893001	1.955292	0.922664
H	-2.833585	0.698888	1.500554
H	-1.781624	0.650704	-0.839107
H	-2.779796	2.025021	-1.248538
H	-0.778405	1.965826	1.060022
H	-1.764385	3.337053	0.602693
H	-0.633986	3.314753	-1.662351
H	-4.572086	-2.130264	-0.005244
H	-3.760116	-1.571486	1.448159
H	-6.402054	-0.566150	0.371580
H	-5.638868	0.106222	1.809831
H	-6.111413	1.166928	0.486719
H	1.441457	4.406031	-0.813833
H	1.156017	3.716562	0.780835
H	0.034795	4.905934	0.121014
H	1.537669	2.119279	-1.872361
H	1.290184	1.361714	-0.305294
H	0.236453	0.963418	-1.656197
H	-2.501023	-1.801652	-1.346323
H	-1.376660	-1.725138	1.490770
H	-0.635980	-3.037506	-1.925457
H	1.036614	-2.468520	-2.000589
H	-0.289878	-1.345252	-2.239953
H	0.843902	-1.502614	1.646342
H	4.999457	-1.732206	0.322077
H	5.054201	-1.100413	1.971264
H	5.019445	2.452564	-0.284781

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	1.417968
O1	C17	1.348651
O2	C17	1.202733
C3	C9	1.525747
C3	C8	1.542263
C3	H21	1.096982
C3	C4	1.537129
C4	H23	1.096340
C4	H22	1.094891
C4	C5	1.526412
C5	H24	1.090700
C5	H25	1.095707
C5	C6	1.523453
C6	H27	1.095912
C6	H26	1.096784
C6	C7	1.530622
C7	C11	1.525279
C7	C10	1.525622
C7	H28	1.097095
C8	H30	1.094484
C8	C12	1.489213
C8	H29	1.094959
C9	H33	1.090543
C9	H32	1.092267
C9	H31	1.091200
C10	H35	1.092505
C10	H36	1.091278
C10	H34	1.091251
C11	H38	1.092294
C11	H37	1.090871
C11	H39	1.090090
C12	H40	1.086344
C12	C13	1.335410
C13	H41	1.086426
C13	C14	1.459368
C14	C15	1.497087
C14	C16	1.347700
C15	H44	1.092749
C15	H43	1.082741
C15	H42	1.090249
C16	H45	1.083513
C16	C17	1.466039
C18	C19	1.457550
C18	H46	1.092343
C18	H47	1.090420
C19	C20	1.199022
C20	H48	1.063093

Total SCF energy

	Value	Units
Total Energy	-853.22631772	Eh
Nuclear Repulsion	1566.51060623	Eh
Electronic Energy	-2419.73692395	Eh
One Electron Energy	-4267.27621905	Eh
Two Electron Energy	1847.53929510	Eh
Potential Energy	-1702.41876359	Eh
Kinetic Energy	849.19244586	Eh
Virial Ratio	2.00475024
Dispersion correction	-0.023520478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92751	25.13531	-0.79220
y	15.48492	-15.37277	0.11215
z	-2.87412	3.16150	0.28737
μ [Debye]			2.16089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22631772	Eh
Final Single Point Energy	-853.2498382
Nuclear Repulsion	1566.51060623	Eh
Dispersion correction	-0.023520478	Eh

Report data

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