Kinoprene_CONF821_octanol

Title:	Kinoprene_CONF821_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350087
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_CONF821_octanol
O	4.356746	-1.789741	-0.572500
O	3.917908	-1.871236	1.615298
C	-3.092329	-0.139417	-0.927351
C	-3.259919	1.016397	0.059846
C	-3.489247	2.374946	-0.595442
C	-3.451787	3.513451	0.418826
C	-3.621550	4.925516	-0.153022
C	-2.723708	-1.452155	-0.211464
C	-4.336995	-0.354895	-1.779934
C	-2.487801	5.305204	-1.100576
C	-4.976967	5.125019	-0.823437
C	-1.448495	-1.363366	0.564096
C	-0.252539	-1.651961	0.039356
C	1.028372	-1.553602	0.732929
C	1.013160	-1.137294	2.168850
C	2.133419	-1.825570	0.005379
C	3.517941	-1.825905	0.475605
C	5.751500	-1.826494	-0.292189
C	6.192547	-3.154876	0.113146
C	6.567525	-4.251082	0.428635
H	-2.257893	0.107165	-1.595540
H	-4.087257	0.789797	0.743163
H	-2.362922	1.086391	0.684495
H	-2.721011	2.530191	-1.360377
H	-4.448118	2.379088	-1.120265
H	-2.499937	3.470892	0.960065
H	-4.230263	3.343542	1.171151
H	-3.575267	5.611046	0.700886
H	-2.639874	-2.242496	-0.962203
H	-3.542561	-1.735101	0.457251
H	-4.209521	-1.201394	-2.457771
H	-5.211708	-0.560067	-1.157361
H	-4.567110	0.515870	-2.394779
H	-2.552039	6.356225	-1.389486
H	-2.510420	4.717287	-2.020655
H	-1.509808	5.153750	-0.638179
H	-5.799373	4.853371	-0.157997
H	-5.122172	6.167901	-1.112645
H	-5.074895	4.523781	-1.729844
H	-1.518537	-1.019017	1.590723
H	-0.207930	-1.993457	-0.991653
H	0.474969	-0.194405	2.279272
H	2.002948	-1.010064	2.590617
H	0.481400	-1.875174	2.773036
H	2.005506	-2.061922	-1.045124
H	6.026378	-1.086759	0.463194
H	6.242127	-1.542184	-1.223242
H	6.899688	-5.222728	0.719205

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	1.423118
O1	C17	1.342917
O2	C17	1.208689
C3	C4	1.529232
C3	C8	1.540018
C3	C9	1.523982
C3	H21	1.097070
C4	C5	1.525663
C4	H22	1.096703
C4	H23	1.095303
C5	H24	1.095177
C5	H25	1.093110
C5	C6	1.525233
C6	H26	1.095796
C6	C7	1.532892
C6	H27	1.095850
C7	C10	1.525585
C7	H28	1.096017
C7	C11	1.525258
C8	H30	1.094422
C8	H29	1.093287
C8	C12	1.495174
C9	H31	1.091913
C9	H33	1.090513
C9	H32	1.093076
C10	H36	1.092346
C10	H34	1.091898
C10	H35	1.092110
C11	H37	1.092225
C11	H38	1.091938
C11	H39	1.092085
C12	C13	1.337516
C12	H40	1.085101
C13	C14	1.459949
C13	H41	1.087009
C14	C15	1.495130
C14	C16	1.350713
C15	H43	1.083400
C15	H42	1.091276
C15	H44	1.091914
C16	H45	1.084334
C16	C17	1.462195
C18	C19	1.457195
C18	H46	1.092414
C18	H47	1.090141
C19	C20	1.200754
C20	H48	1.067173

Solvation input


CPCM Dielectric	-0.02215362Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24500565	Eh
Nuclear Repulsion	1430.95576461	Eh
Electronic Energy	-2284.20077027	Eh
One Electron Energy	-3996.31575356	Eh
Two Electron Energy	1712.11498330	Eh
Potential Energy	-1702.39245456	Eh
Kinetic Energy	849.14744890	Eh
Virial Ratio	2.00482549
Dispersion correction	-0.018708866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.72484	42.60714	-1.11769
y	28.70005	-28.21125	0.48881
z	-5.81236	5.15061	-0.66174
μ [Debye]			3.52759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24500565	Eh
Final Single Point Energy	-853.26371452
CPCM Dielectric	-0.02215362	Eh
Nuclear Repulsion	1430.95576461	Eh
Dispersion correction	-0.018708866	Eh

Report data

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