Kinoprene_CONF280_water

Title:	Kinoprene_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349989
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_CONF280_water
O	3.854724	-2.231081	1.774151
O	4.056164	-0.784554	0.081333
C	-3.694033	-0.331246	0.556181
C	-3.716175	1.157347	0.208293
C	-4.197106	1.476570	-1.201396
C	-4.379651	2.969862	-1.459438
C	-3.125749	3.832052	-1.292954
C	-2.822558	-1.169640	-0.400124
C	-3.263706	-0.532767	2.003648
C	-1.988047	3.370381	-2.196972
C	-3.459504	5.295507	-1.558133
C	-1.410868	-0.697442	-0.493127
C	-0.380324	-1.320563	0.089105
C	1.015679	-0.899039	0.024185
C	1.336577	0.325387	-0.771292
C	1.902808	-1.653884	0.710133
C	3.349520	-1.474587	0.782471
C	5.265866	-2.201964	1.965304
C	5.974624	-2.933819	0.922993
C	6.563268	-3.552927	0.079135
H	-4.715173	-0.715069	0.451655
H	-4.370266	1.664292	0.926501
H	-2.717999	1.578762	0.370251
H	-3.508682	1.057280	-1.940675
H	-5.155607	0.975544	-1.372340
H	-5.158624	3.351460	-0.790193
H	-4.761666	3.108839	-2.477223
H	-2.784389	3.754672	-0.254718
H	-3.266904	-1.151434	-1.399085
H	-2.843982	-2.210050	-0.066254
H	-3.936631	-0.011697	2.686860
H	-3.267378	-1.588917	2.280114
H	-2.256972	-0.148605	2.181062
H	-1.123957	4.031825	-2.109928
H	-2.295843	3.368183	-3.245998
H	-1.646632	2.362644	-1.951967
H	-3.799074	5.442061	-2.586664
H	-4.251868	5.651281	-0.896351
H	-2.590204	5.937537	-1.404178
H	-1.241623	0.210990	-1.064096
H	-0.576542	-2.226643	0.656036
H	0.724761	1.162166	-0.430308
H	1.091935	0.167566	-1.823291
H	2.376700	0.620829	-0.708173
H	1.517848	-2.489863	1.282686
H	5.437596	-2.676440	2.931226
H	5.637293	-1.177272	2.032109
H	7.089046	-4.105199	-0.667562

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	1.345713
O1	C18	1.424328
O2	C17	1.211233
C3	C4	1.528864
C3	C9	1.523467
C3	H21	1.095889
C3	C8	1.541717
C4	H23	1.095526
C4	C5	1.523293
C4	H22	1.095742
C5	H24	1.093739
C5	H25	1.094976
C5	C6	1.526378
C6	H27	1.095964
C6	H26	1.095584
C6	C7	1.530803
C7	H28	1.095650
C7	C11	1.524275
C7	C10	1.524715
C8	H29	1.093480
C8	H30	1.092877
C8	C12	1.491472
C9	H33	1.092048
C9	H32	1.091742
C9	H31	1.091385
C10	H36	1.091845
C10	H34	1.091667
C10	H35	1.093251
C11	H39	1.091598
C11	H37	1.093006
C11	H38	1.091958
C12	H40	1.086231
C12	C13	1.337645
C13	H41	1.086689
C13	C14	1.459699
C14	C15	1.494984
C14	C16	1.351782
C15	H44	1.083109
C15	H42	1.091232
C15	H43	1.091540
C16	C17	1.459574
C16	H45	1.083915
C18	H47	1.091977
C18	H46	1.089782
C18	C19	1.457519
C19	C20	1.200788
C20	H48	1.067241

Solvation input


CPCM Dielectric	-0.02704538Eh
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	-853.23300693	Eh
Nuclear Repulsion	1472.96190300	Eh
Electronic Energy	-2326.19490993	Eh
One Electron Energy	-4080.19645751	Eh
Two Electron Energy	1754.00154759	Eh
Potential Energy	-1702.38298472	Eh
Kinetic Energy	849.14997779	Eh
Virial Ratio	2.00480837
Dispersion correction	-0.020708737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.59999	38.09164	-1.50834
y	24.50220	-24.57592	-0.07372
z	-8.38426	8.79459	0.41033
μ [Debye]			3.97766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23300693	Eh
Final Single Point Energy	-853.25371566
CPCM Dielectric	-0.02704538	Eh
Nuclear Repulsion	1472.961903	Eh
Dispersion correction	-0.020708737	Eh

Report data

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