Kinoprene_CONF323_water

Title:	Kinoprene_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349976
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_CONF323_water
O	3.378105	-1.521629	-0.828958
O	2.774505	-1.151602	1.289706
C	-4.439614	-0.204099	-0.518160
C	-3.583802	0.966906	-1.023221
C	-2.546055	1.534633	-0.055031
C	-1.594959	2.502254	-0.750206
C	-0.491303	3.075601	0.141694
C	-3.737804	-1.569354	-0.676439
C	-4.967477	0.014540	0.895123
C	0.513728	2.009188	0.568764
C	0.225338	4.219158	-0.567753
C	-2.482632	-1.706089	0.111300
C	-1.263174	-1.812903	-0.429226
C	-0.019154	-1.766183	0.329149
C	-0.111470	-1.792596	1.821582
C	1.124438	-1.651088	-0.383467
C	2.461283	-1.423631	0.150890
C	4.735518	-1.279742	-0.471926
C	4.983615	0.125687	-0.176259
C	5.200822	1.284394	0.054253
H	-5.310333	-0.262006	-1.179129
H	-3.080242	0.653058	-1.944613
H	-4.253237	1.781358	-1.318484
H	-3.049808	2.056279	0.764803
H	-1.975769	0.727564	0.406323
H	-2.180224	3.328412	-1.169707
H	-1.128324	1.999563	-1.606436
H	-0.962409	3.482164	1.044866
H	-3.528811	-1.738246	-1.735795
H	-4.442527	-2.346830	-0.361539
H	-5.521808	0.952485	0.964766
H	-5.647167	-0.788716	1.185809
H	-4.171244	0.053018	1.640061
H	1.304323	2.438816	1.186992
H	0.990507	1.552337	-0.302651
H	0.050688	1.210665	1.149972
H	-0.467249	5.018539	-0.838003
H	1.003130	4.655817	0.061550
H	0.703186	3.872494	-1.487578
H	-2.587877	-1.665598	1.191138
H	-1.168570	-1.836041	-1.511267
H	-0.796948	-2.576738	2.143257
H	-0.516757	-0.847797	2.191644
H	0.842142	-1.959874	2.307191
H	1.056452	-1.683067	-1.464575
H	5.321643	-1.585044	-1.338237
H	5.041616	-1.905797	0.369028
H	5.400433	2.310225	0.270734

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	1.345462
O1	C18	1.424272
O2	C17	1.212027
C3	H21	1.094708
C3	C8	1.543214
C3	C9	1.524405
C3	C4	1.535823
C4	H22	1.095918
C4	H23	1.094831
C4	C5	1.528602
C5	C6	1.524514
C5	H25	1.090612
C5	H24	1.094536
C6	H26	1.095926
C6	H27	1.097076
C6	C7	1.530447
C7	C10	1.526340
C7	C11	1.524668
C7	H28	1.096793
C8	H30	1.095566
C8	H29	1.092903
C8	C12	1.488182
C9	H33	1.091055
C9	H32	1.091649
C9	H31	1.091730
C10	H34	1.091708
C10	H36	1.090801
C10	H35	1.093341
C11	H38	1.091629
C11	H39	1.092974
C11	H37	1.091660
C12	H40	1.085710
C12	C13	1.338154
C13	H41	1.086415
C13	C14	1.457704
C14	C15	1.495519
C14	C16	1.352358
C15	H43	1.092634
C15	H44	1.083132
C15	H42	1.090061
C16	C17	1.457542
C16	H45	1.083715
C18	C19	1.457464
C18	H46	1.089608
C18	H47	1.092174
C19	C20	1.201215
C20	H48	1.067257

Solvation input


CPCM Dielectric	-0.02768732Eh
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	-853.22969619	Eh
Nuclear Repulsion	1566.51580056	Eh
Electronic Energy	-2419.74549675	Eh
One Electron Energy	-4267.95479855	Eh
Two Electron Energy	1848.20930180	Eh
Potential Energy	-1702.38793283	Eh
Kinetic Energy	849.15823664	Eh
Virial Ratio	2.00479470
Dispersion correction	-0.023638273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91546	25.56496	-1.35050
y	15.37417	-15.63223	-0.25805
z	0.94645	-1.56650	-0.62005
μ [Debye]			3.83373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22969619	Eh
Final Single Point Energy	-853.25333446
CPCM Dielectric	-0.02768732	Eh
Nuclear Repulsion	1566.51580056	Eh
Dispersion correction	-0.023638273	Eh

Report data

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