Kinoprene_CONF670_water

Title:	Kinoprene_CONF670_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349900
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_CONF670_water
O	3.451143	-1.416728	-0.961707
O	3.198818	-2.650856	0.884736
C	-3.625411	-0.216300	-0.482125
C	-3.070800	0.953395	0.339371
C	-2.614101	2.139188	-0.500867
C	-2.057510	3.273903	0.350113
C	-1.597477	4.504219	-0.433557
C	-3.586304	-1.520179	0.312502
C	-5.050390	0.065352	-0.945870
C	-1.204267	5.623648	0.523153
C	-0.441983	4.185405	-1.376205
C	-2.240222	-2.100391	0.601303
C	-1.078500	-1.703480	0.069103
C	0.232398	-2.255263	0.395414
C	0.300515	-3.385532	1.370914
C	1.293686	-1.683316	-0.216949
C	2.702145	-1.997464	-0.006719
C	4.861157	-1.601736	-0.886300
C	5.459268	-0.850429	0.209886
C	5.972475	-0.221070	1.094478
H	-3.004562	-0.337922	-1.377498
H	-3.837039	1.276112	1.053934
H	-2.223018	0.617455	0.943248
H	-1.853414	1.790381	-1.206306
H	-3.443269	2.517268	-1.108057
H	-1.216632	2.900158	0.947252
H	-2.824331	3.581972	1.069387
H	-2.443106	4.855686	-1.036950
H	-4.168276	-2.291703	-0.207313
H	-4.108459	-1.380813	1.266728
H	-5.422813	-0.727747	-1.596643
H	-5.730183	0.140448	-0.093621
H	-5.116487	1.001447	-1.502251
H	-0.363376	5.322437	1.153251
H	-2.029406	5.895634	1.184146
H	-0.903821	6.524154	-0.015787
H	-0.714056	3.447949	-2.132057
H	-0.106759	5.079611	-1.905107
H	0.414127	3.790741	-0.822576
H	-2.247305	-2.921816	1.311011
H	-1.068844	-0.881323	-0.639344
H	0.084149	-3.027031	2.379379
H	1.265759	-3.877041	1.390308
H	-0.453350	-4.136240	1.134415
H	1.100867	-0.898244	-0.938888
H	5.251244	-1.239458	-1.836862
H	5.118249	-2.660252	-0.807225
H	6.427981	0.330189	1.886821

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	1.424097
O1	C17	1.345457
O2	C17	1.211733
C3	C8	1.527436
C3	H21	1.096329
C3	C9	1.524779
C3	C4	1.533178
C4	H23	1.093736
C4	C5	1.523377
C4	H22	1.096298
C5	C6	1.523660
C5	H25	1.095054
C5	H24	1.094511
C6	H27	1.095571
C6	H26	1.096967
C6	C7	1.529525
C7	H28	1.096677
C7	C10	1.524149
C7	C11	1.524924
C8	H30	1.096638
C8	C12	1.493984
C8	H29	1.097337
C9	H33	1.090964
C9	H32	1.092743
C9	H31	1.091426
C10	H35	1.091670
C10	H36	1.091620
C10	H34	1.093092
C11	H38	1.091658
C11	H37	1.090494
C11	H39	1.093247
C12	C13	1.338048
C12	H40	1.085576
C13	C14	1.459245
C13	H41	1.085326
C14	C15	1.494573
C14	C16	1.352200
C15	H43	1.083353
C15	H42	1.091943
C15	H44	1.089865
C16	C17	1.458301
C16	H45	1.083842
C18	H46	1.089487
C18	H47	1.092156
C18	C19	1.457334
C19	C20	1.200824
C20	H48	1.067324

Solvation input


CPCM Dielectric	-0.02725948Eh
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	-853.23252014	Eh
Nuclear Repulsion	1473.96623901	Eh
Electronic Energy	-2327.19875914	Eh
One Electron Energy	-4082.52488189	Eh
Two Electron Energy	1755.32612274	Eh
Potential Energy	-1702.38893252	Eh
Kinetic Energy	849.15641238	Eh
Virial Ratio	2.00480018
Dispersion correction	-0.019021185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77256	30.32393	-1.44862
y	23.26071	-23.04741	0.21329
z	-1.63021	1.02290	-0.60731
μ [Debye]			4.02923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23252014	Eh
Final Single Point Energy	-853.25154132
CPCM Dielectric	-0.02725948	Eh
Nuclear Repulsion	1473.96623901	Eh
Dispersion correction	-0.019021185	Eh

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