Kinoprene_CONF68_water

Title:	Kinoprene_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349898
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_CONF68_water
O	3.192213	-0.051815	1.008666
O	3.055136	-1.334941	-0.813779
C	-4.453359	-0.265450	0.273227
C	-3.609010	0.976662	0.585495
C	-2.674350	1.416891	-0.545305
C	-1.418144	2.114180	-0.037386
C	-0.373443	2.411824	-1.112594
C	-3.695677	-1.563762	0.624134
C	-5.771501	-0.244558	1.037401
C	-0.874300	3.428916	-2.132065
C	0.927182	2.885706	-0.475187
C	-2.376691	-1.686083	-0.055415
C	-1.202480	-1.486028	0.553384
C	0.092003	-1.452821	-0.118184
C	0.130418	-1.826666	-1.565055
C	1.142664	-1.013634	0.610972
C	2.520682	-0.849329	0.158756
C	4.560374	0.209459	0.709436
C	5.406928	-0.952423	0.949047
C	6.114418	-1.898313	1.166079
H	-4.680468	-0.276012	-0.799191
H	-4.269170	1.810442	0.841487
H	-3.025918	0.778892	1.492582
H	-2.368229	0.553226	-1.141354
H	-3.225773	2.065815	-1.231491
H	-0.958766	1.474578	0.724810
H	-1.685774	3.046171	0.475438
H	-0.164654	1.472266	-1.640665
H	-4.324817	-2.416114	0.350083
H	-3.559082	-1.598129	1.709242
H	-6.367342	-1.137113	0.837641
H	-5.597599	-0.199164	2.115303
H	-6.373034	0.623826	0.764411
H	-1.761535	3.079203	-2.661509
H	-0.112750	3.644464	-2.883855
H	-1.131981	4.373267	-1.645304
H	0.774970	3.809348	0.089093
H	1.328238	2.140419	0.215152
H	1.694050	3.081611	-1.227002
H	-2.405829	-1.891861	-1.121249
H	-1.197297	-1.262254	1.616450
H	-0.284505	-2.824736	-1.712903
H	1.125307	-1.807498	-1.991634
H	-0.496130	-1.139404	-2.137682
H	0.956533	-0.708028	1.634185
H	4.851940	1.022746	1.373184
H	4.680085	0.563500	-0.316728
H	6.744489	-2.740419	1.347482

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	1.424664
O1	C17	1.345113
O2	C17	1.211315
C3	C8	1.543642
C3	H21	1.096253
C3	C9	1.523777
C3	C4	1.534040
C4	H23	1.096319
C4	H22	1.093861
C4	C5	1.531698
C5	H24	1.093116
C5	H25	1.093627
C5	C6	1.523892
C6	H27	1.096915
C6	H26	1.095930
C6	C7	1.528419
C7	C10	1.524682
C7	H28	1.097826
C7	C11	1.523968
C8	H30	1.094211
C8	H29	1.094269
C8	C12	1.488783
C9	H32	1.092783
C9	H31	1.091597
C9	H33	1.091080
C10	H35	1.091608
C10	H34	1.090778
C10	H36	1.093222
C11	H39	1.091646
C11	H37	1.093021
C11	H38	1.092184
C12	H40	1.085908
C12	C13	1.337696
C13	H41	1.086375
C13	C14	1.458695
C14	C16	1.352199
C14	C15	1.494882
C15	H43	1.082655
C15	H44	1.092151
C15	H42	1.090946
C16	H45	1.083976
C16	C17	1.459599
C18	H47	1.092103
C18	H46	1.089499
C18	C19	1.457408
C19	C20	1.200980
C20	H48	1.067258

Solvation input


CPCM Dielectric	-0.02685968Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.22960827	Eh
Nuclear Repulsion	1563.23053321	Eh
Electronic Energy	-2416.46014148	Eh
One Electron Energy	-4260.93765738	Eh
Two Electron Energy	1844.47751590	Eh
Potential Energy	-1702.38955737	Eh
Kinetic Energy	849.15994910	Eh
Virial Ratio	2.00479257
Dispersion correction	-0.023779170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88382	28.38913	-1.49469
y	14.94471	-14.45329	0.49142
z	-5.15734	5.45658	0.29924
μ [Debye]			4.07096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22960827	Eh
Final Single Point Energy	-853.25338744
CPCM Dielectric	-0.02685968	Eh
Nuclear Repulsion	1563.23053321	Eh
Dispersion correction	-0.023779170	Eh

Report data

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