Kinoprene_CONF313_water

Title:	Kinoprene_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349978
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_CONF313_water
O	3.835100	-0.411420	0.313558
O	3.324094	-2.379624	-0.613320
C	-4.236914	-0.436293	0.049143
C	-3.622549	0.517852	-0.979571
C	-2.992461	1.784408	-0.409746
C	-2.292712	2.603951	-1.489644
C	-1.531646	3.838749	-0.996335
C	-3.211900	-0.930520	1.083213
C	-5.436967	0.172804	0.764542
C	-2.450141	4.860652	-0.335279
C	-0.374081	3.470635	-0.072877
C	-1.996828	-1.530173	0.465449
C	-0.758144	-1.056329	0.642968
C	0.456359	-1.620299	0.063758
C	0.313784	-2.823051	-0.811753
C	1.615377	-0.991806	0.364641
C	2.963237	-1.370906	-0.047333
C	5.210306	-0.630756	0.016866
C	5.806391	-1.622334	0.903058
C	6.311379	-2.420983	1.644297
H	-4.589772	-1.313732	-0.504597
H	-2.861816	-0.023213	-1.552597
H	-4.396129	0.794709	-1.703682
H	-3.757316	2.391320	0.082979
H	-2.270696	1.516238	0.366285
H	-3.031915	2.918120	-2.234678
H	-1.588686	1.953456	-2.020516
H	-1.100873	4.312914	-1.885257
H	-3.700810	-1.688655	1.704677
H	-2.927907	-0.115663	1.754207
H	-6.191024	0.513064	0.052519
H	-5.912641	-0.554656	1.424963
H	-5.151621	1.029619	1.377987
H	-3.286559	5.127419	-0.984747
H	-1.910323	5.780350	-0.101738
H	-2.867257	4.484525	0.601117
H	0.287236	2.733441	-0.533541
H	0.229194	4.348166	0.167242
H	-0.724865	3.052615	0.872859
H	-2.162404	-2.396873	-0.168533
H	-0.623589	-0.183542	1.276238
H	1.251026	-3.163373	-1.233406
H	-0.369548	-2.604959	-1.634310
H	-0.127099	-3.648742	-0.250293
H	1.560935	-0.106107	0.986978
H	5.695924	0.333920	0.161932
H	5.352469	-0.917143	-1.027255
H	6.759208	-3.132911	2.301704

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	1.423842
O1	C17	1.345734
O2	C17	1.211640
C3	C4	1.531695
C3	H21	1.095918
C3	C9	1.524114
C3	C8	1.537600
C4	H23	1.095177
C4	H22	1.095365
C4	C5	1.525082
C5	C6	1.525608
C5	H24	1.093674
C5	H25	1.093199
C6	C7	1.532091
C6	H27	1.095729
C6	H26	1.095536
C7	H28	1.095710
C7	C11	1.525857
C7	C10	1.524767
C8	C12	1.489166
C8	H29	1.095454
C8	H30	1.093104
C9	H32	1.091613
C9	H31	1.091492
C9	H33	1.091728
C10	H36	1.091923
C10	H35	1.091691
C10	H34	1.092048
C11	H37	1.092248
C11	H38	1.091631
C11	H39	1.091882
C12	H40	1.086516
C12	C13	1.338051
C13	C14	1.458960
C13	H41	1.086689
C14	C16	1.352352
C14	C15	1.494476
C15	H42	1.082605
C15	H43	1.091378
C15	H44	1.091504
C16	H45	1.083850
C16	C17	1.459509
C18	H46	1.089710
C18	H47	1.091978
C18	C19	1.457354
C19	C20	1.200953
C20	H48	1.067509

Solvation input


CPCM Dielectric	-0.02656629Eh
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	-853.23241739	Eh
Nuclear Repulsion	1498.47187903	Eh
Electronic Energy	-2351.70429641	Eh
One Electron Energy	-4131.45143149	Eh
Two Electron Energy	1779.74713507	Eh
Potential Energy	-1702.38656727	Eh
Kinetic Energy	849.15414989	Eh
Virial Ratio	2.00480274
Dispersion correction	-0.020747155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03268	34.70290	-1.32978
y	20.19100	-19.49186	0.69914
z	-2.80270	2.98035	0.17765
μ [Debye]			3.84533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23241739	Eh
Final Single Point Energy	-853.25316454
CPCM Dielectric	-0.02656629	Eh
Nuclear Repulsion	1498.47187903	Eh
Dispersion correction	-0.020747155	Eh

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