Kinoprene_CONF102_water

Title:	Kinoprene_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350075
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_CONF102_water
O	3.480966	-1.536228	1.265708
O	3.132772	-1.287082	-0.927960
C	-4.024060	0.137982	0.150575
C	-3.201543	1.106465	1.009586
C	-3.088730	2.521155	0.443719
C	-2.284361	2.631777	-0.853657
C	-0.859476	2.072950	-0.809316
C	-3.577826	-1.321778	0.371871
C	-5.515110	0.292710	0.423745
C	-0.186976	2.228996	-2.168304
C	-0.017021	2.721499	0.282093
C	-2.255225	-1.560586	-0.268949
C	-1.096334	-1.679254	0.388589
C	0.219513	-1.701735	-0.241947
C	0.281914	-1.779325	-1.734130
C	1.287600	-1.601984	0.581353
C	2.684193	-1.467976	0.183573
C	4.878998	-1.366005	1.055416
C	5.217983	0.016251	0.742593
C	5.519631	1.154563	0.507171
H	-3.854741	0.368574	-0.907460
H	-3.653069	1.153324	2.006320
H	-2.195222	0.709047	1.166090
H	-4.089062	2.929294	0.267725
H	-2.641073	3.166720	1.204400
H	-2.236717	3.688280	-1.141454
H	-2.826141	2.131695	-1.663088
H	-0.917213	1.000641	-0.595905
H	-4.321148	-1.990118	-0.073734
H	-3.542518	-1.541402	1.442890
H	-6.111771	-0.322498	-0.251956
H	-5.758648	-0.004147	1.446658
H	-5.838581	1.327412	0.295585
H	-0.762515	1.741120	-2.957723
H	0.812481	1.789389	-2.170009
H	-0.083018	3.282678	-2.440042
H	-0.423605	2.543650	1.278909
H	1.002387	2.330145	0.275438
H	0.045074	3.803744	0.140031
H	-2.259633	-1.544037	-1.354913
H	-1.107960	-1.673610	1.474873
H	0.027845	-0.811405	-2.172711
H	-0.445163	-2.498724	-2.109002
H	1.258512	-2.066255	-2.104821
H	1.107244	-1.583514	1.649857
H	5.248234	-2.036685	0.276539
H	5.351235	-1.659942	1.992575
H	5.784462	2.164740	0.286118

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	1.423971
O1	C17	1.345556
O2	C17	1.212209
C3	C8	1.542399
C3	H21	1.096029
C3	C9	1.523743
C3	C4	1.533751
C4	H23	1.093214
C4	C5	1.527835
C4	H22	1.095240
C5	H24	1.094630
C5	H25	1.093520
C5	C6	1.530500
C6	H26	1.096036
C6	H27	1.094891
C6	C7	1.531193
C7	H28	1.094863
C7	C10	1.524288
C7	C11	1.523653
C8	H30	1.093875
C8	C12	1.488944
C8	H29	1.094427
C9	H32	1.092605
C9	H31	1.091356
C9	H33	1.091635
C10	H34	1.091994
C10	H36	1.093112
C10	H35	1.091866
C11	H38	1.091968
C11	H37	1.091138
C11	H39	1.093294
C12	H40	1.086099
C12	C13	1.337709
C13	H41	1.086361
C13	C14	1.459292
C14	C15	1.495501
C14	C16	1.352251
C15	H44	1.083275
C15	H43	1.089360
C15	H42	1.092599
C16	H45	1.083776
C16	C17	1.458307
C18	H46	1.092152
C18	H47	1.089804
C18	C19	1.457189
C19	C20	1.200904
C20	H48	1.067454

Solvation input


CPCM Dielectric	-0.02668796Eh
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	-853.23114833	Eh
Nuclear Repulsion	1563.81181661	Eh
Electronic Energy	-2417.04296494	Eh
One Electron Energy	-4262.24097705	Eh
Two Electron Energy	1845.19801211	Eh
Potential Energy	-1702.37979651	Eh
Kinetic Energy	849.14864818	Eh
Virial Ratio	2.00480776
Dispersion correction	-0.023654765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.40892	29.08538	-1.32354
y	15.31840	-15.51025	-0.19186
z	-4.57360	5.12018	0.54658
μ [Debye]			3.67228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23114833	Eh
Final Single Point Energy	-853.25480309
CPCM Dielectric	-0.02668796	Eh
Nuclear Repulsion	1563.81181661	Eh
Dispersion correction	-0.023654765	Eh

Report data

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