Kinoprene_CONF886_water

Title:	Kinoprene_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349879
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_CONF886_water
O	4.413818	-1.011596	0.126151
O	3.642884	-3.102777	-0.040631
C	-3.231517	0.408535	-0.147973
C	-4.256221	1.399283	0.406408
C	-4.887100	2.342239	-0.616269
C	-3.893206	3.158111	-1.439763
C	-2.887848	3.987512	-0.639272
C	-2.596617	-0.361614	1.023147
C	-3.843543	-0.530857	-1.178823
C	-1.923337	4.694680	-1.584792
C	-3.573807	4.994048	0.276947
C	-1.496116	-1.277557	0.604156
C	-0.200809	-0.959581	0.707540
C	0.917586	-1.805075	0.302585
C	0.604388	-3.163956	-0.234870
C	2.153973	-1.276053	0.439131
C	3.427430	-1.925698	0.146186
C	5.735710	-1.481549	-0.119992
C	6.286914	-2.199021	1.022621
C	6.765375	-2.772316	1.962693
H	-2.425780	0.972989	-0.630880
H	-5.053637	0.836280	0.904167
H	-3.776281	1.991334	1.192463
H	-5.521292	1.775164	-1.303336
H	-5.567078	3.015163	-0.086126
H	-4.454563	3.831452	-2.097556
H	-3.340646	2.488656	-2.107364
H	-2.298856	3.307284	-0.013346
H	-3.378017	-0.938755	1.528382
H	-2.212866	0.362174	1.746846
H	-4.645354	-1.127740	-0.736758
H	-4.267273	0.018663	-2.020312
H	-3.105566	-1.221204	-1.590449
H	-1.399773	3.983237	-2.226591
H	-1.168113	5.261176	-1.036724
H	-2.453112	5.395938	-2.234459
H	-2.841422	5.599763	0.814125
H	-4.208259	5.676158	-0.295187
H	-4.203454	4.509952	1.025269
H	-1.787474	-2.231203	0.176264
H	0.062379	0.003963	1.135644
H	0.159174	-3.784752	0.545052
H	1.471010	-3.683411	-0.624584
H	-0.133433	-3.088706	-1.034544
H	2.231987	-0.256500	0.798680
H	6.328523	-0.588473	-0.315294
H	5.775208	-2.104094	-1.016208
H	7.188370	-3.280709	2.800357

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	1.424374
O1	C17	1.344970
O2	C17	1.211130
C3	C8	1.538749
C3	C4	1.529359
C3	C9	1.523051
C3	H21	1.095910
C4	C5	1.527430
C4	H23	1.094874
C4	H22	1.095723
C5	C6	1.526963
C5	H25	1.093731
C5	H24	1.093542
C6	H27	1.095072
C6	H26	1.095993
C6	C7	1.529522
C7	C11	1.524176
C7	H28	1.096086
C7	C10	1.524590
C8	H30	1.093103
C8	H29	1.094961
C8	C12	1.491847
C9	H33	1.091158
C9	H32	1.090698
C9	H31	1.092974
C10	H35	1.091632
C10	H34	1.091868
C10	H36	1.092928
C11	H38	1.093225
C11	H37	1.091714
C11	H39	1.091233
C12	C13	1.337766
C12	H40	1.085091
C13	C14	1.459334
C13	H41	1.086719
C14	C16	1.351726
C14	C15	1.494493
C15	H43	1.082933
C15	H44	1.090652
C15	H42	1.091733
C16	H45	1.083905
C16	C17	1.459297
C18	H46	1.089566
C18	H47	1.091937
C18	C19	1.457449
C19	C20	1.200553
C20	H48	1.067272

Solvation input


CPCM Dielectric	-0.02695389Eh
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	-853.23224671	Eh
Nuclear Repulsion	1451.57753816	Eh
Electronic Energy	-2304.80978487	Eh
One Electron Energy	-4037.47295803	Eh
Two Electron Energy	1732.66317316	Eh
Potential Energy	-1702.39201691	Eh
Kinetic Energy	849.15977020	Eh
Virial Ratio	2.00479589
Dispersion correction	-0.019749066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.18488	41.01953	-1.16535
y	25.01832	-24.08033	0.93799
z	-6.83658	6.76087	-0.07571
μ [Debye]			3.80727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23224671	Eh
Final Single Point Energy	-853.25199578
CPCM Dielectric	-0.02695389	Eh
Nuclear Repulsion	1451.57753816	Eh
Dispersion correction	-0.019749066	Eh

Report data

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