Kinoprene_CONF40_water

Title:	Kinoprene_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349952
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_CONF40_water
O	3.342091	-1.491615	1.249971
O	2.956327	-1.290498	-0.942024
C	-4.411067	-0.096102	0.176563
C	-3.525045	1.089517	0.580352
C	-2.559786	1.566653	-0.501998
C	-1.491642	2.501595	0.048229
C	-0.518314	3.056319	-0.992599
C	-3.741100	-1.447608	0.493987
C	-5.761469	-0.037645	0.880509
C	0.396873	4.098650	-0.360942
C	0.305230	1.952895	-1.647885
C	-2.424909	-1.636295	-0.173796
C	-1.250737	-1.660616	0.467746
C	0.053315	-1.709875	-0.183836
C	0.083892	-1.919085	-1.663851
C	1.136088	-1.542506	0.608829
C	2.527077	-1.438005	0.181562
C	4.740075	-1.357275	1.014128
C	5.109327	0.011299	0.676686
C	5.424789	1.140187	0.417754
H	-4.588657	-0.047551	-0.904340
H	-4.157993	1.934005	0.870791
H	-2.963347	0.822156	1.483547
H	-2.085620	0.709787	-0.983854
H	-3.127143	2.075201	-1.288866
H	-0.917468	1.971760	0.818913
H	-1.980700	3.338621	0.559139
H	-1.106294	3.551512	-1.774866
H	-4.417558	-2.247369	0.174640
H	-3.627014	-1.536095	1.578617
H	-5.637627	-0.046763	1.966096
H	-6.303144	0.872803	0.619377
H	-6.392447	-0.887383	0.613627
H	1.002971	3.657251	0.434262
H	-0.174204	4.919033	0.078005
H	1.081324	4.528514	-1.094642
H	0.859415	1.378366	-0.899789
H	-0.316015	1.252942	-2.207741
H	1.032832	2.367159	-2.348562
H	-2.450999	-1.713637	-1.256866
H	-1.244581	-1.567023	1.550073
H	-0.556370	-2.758941	-1.935392
H	1.076938	-2.113693	-2.050265
H	-0.312674	-1.041834	-2.179647
H	0.974676	-1.449925	1.676636
H	5.081235	-2.047472	0.239537
H	5.220130	-1.649684	1.947719
H	5.705885	2.144295	0.189540

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	1.424089
O1	C17	1.344849
O2	C17	1.211800
C3	C9	1.523989
C3	H21	1.096470
C3	C8	1.541487
C3	C4	1.534201
C4	H23	1.096699
C4	H22	1.094595
C4	C5	1.526717
C5	H24	1.091438
C5	H25	1.095297
C5	C6	1.522432
C6	C7	1.529186
C6	H27	1.095819
C6	H26	1.097431
C7	C10	1.524143
C7	C11	1.524850
C7	H28	1.096758
C8	H30	1.094197
C8	H29	1.095078
C8	C12	1.487917
C9	H32	1.091108
C9	H31	1.092666
C9	H33	1.091519
C10	H35	1.091710
C10	H34	1.092949
C10	H36	1.091591
C11	H37	1.094007
C11	H38	1.090559
C11	H39	1.091773
C12	C13	1.338226
C12	H40	1.086141
C13	H41	1.086384
C13	C14	1.458608
C14	C15	1.495041
C14	C16	1.352305
C15	H44	1.092190
C15	H43	1.083203
C15	H42	1.090426
C16	H45	1.083899
C16	C17	1.458879
C18	H46	1.092132
C18	H47	1.089747
C18	C19	1.457124
C19	C20	1.200396
C20	H48	1.067394

Solvation input


CPCM Dielectric	-0.02737252Eh
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	-853.23201375	Eh
Nuclear Repulsion	1549.51460479	Eh
Electronic Energy	-2402.74661854	Eh
One Electron Energy	-4233.87257393	Eh
Two Electron Energy	1831.12595539	Eh
Potential Energy	-1702.39537787	Eh
Kinetic Energy	849.16336412	Eh
Virial Ratio	2.00479136
Dispersion correction	-0.022647093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.28494	26.90130	-1.38364
y	15.08125	-15.28611	-0.20486
z	-3.96249	4.45912	0.49664
μ [Debye]			3.77273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23201375	Eh
Final Single Point Energy	-853.25466084
CPCM Dielectric	-0.02737252	Eh
Nuclear Repulsion	1549.51460479	Eh
Dispersion correction	-0.022647093	Eh

Report data

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