Kinoprene_CONF27_water

Title:	Kinoprene_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349992
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_CONF27_water
O	3.473290	-1.666182	1.295655
O	3.087588	-1.554947	-0.901447
C	-4.418924	-0.176113	0.101837
C	-3.719862	1.153867	0.407813
C	-2.610356	1.556886	-0.558181
C	-1.948811	2.873393	-0.168888
C	-0.736476	3.254535	-1.021199
C	-3.622964	-1.400001	0.590707
C	-5.805727	-0.202796	0.735859
C	-0.311824	4.688834	-0.728487
C	0.436673	2.303962	-0.801701
C	-2.309126	-1.586432	-0.081497
C	-1.128537	-1.635459	0.546499
C	0.164902	-1.726648	-0.120948
C	0.169474	-1.868489	-1.609522
C	1.263295	-1.644157	0.664716
C	2.654219	-1.623561	0.228152
C	4.873478	-1.622551	1.040145
C	5.313287	-0.307324	0.592269
C	5.705383	0.771252	0.239364
H	-4.540350	-0.263464	-0.984688
H	-4.471872	1.950338	0.410650
H	-3.323159	1.118615	1.429616
H	-1.856674	0.771094	-0.607365
H	-3.024251	1.643294	-1.568609
H	-1.636176	2.827201	0.881585
H	-2.694191	3.674384	-0.224865
H	-1.030745	3.197139	-2.076195
H	-4.231160	-2.290826	0.395644
H	-3.490646	-1.338960	1.675189
H	-6.324755	-1.140884	0.530809
H	-5.743037	-0.091198	1.821041
H	-6.427818	0.609656	0.357399
H	0.541619	4.987554	-1.340229
H	-0.021537	4.805465	0.318879
H	-1.121606	5.393947	-0.925522
H	0.747367	2.306726	0.246512
H	0.197430	1.273474	-1.070079
H	1.300743	2.598997	-1.400122
H	-2.348377	-1.667779	-1.163961
H	-1.106423	-1.539973	1.628293
H	-0.170147	-0.939368	-2.073435
H	-0.527341	-2.647743	-1.918588
H	1.143520	-2.109405	-2.016397
H	1.115492	-1.565337	1.735390
H	5.168706	-2.387132	0.318230
H	5.348724	-1.867572	1.989657
H	6.051587	1.731476	-0.072133

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	1.423979
O1	C17	1.346201
O2	C17	1.211821
C3	H21	1.096773
C3	C8	1.539626
C3	C9	1.525096
C3	C4	1.533348
C4	H23	1.096676
C4	H22	1.095396
C4	C5	1.525311
C5	H24	1.089920
C5	H25	1.095327
C5	C6	1.523936
C6	C7	1.530183
C6	H27	1.095587
C6	H26	1.096981
C7	C10	1.524212
C7	C11	1.525794
C7	H28	1.096770
C8	H30	1.094228
C8	H29	1.096139
C8	C12	1.487543
C9	H33	1.091012
C9	H32	1.092705
C9	H31	1.091533
C10	H35	1.093090
C10	H34	1.091708
C10	H36	1.091675
C11	H39	1.091682
C11	H38	1.091407
C11	H37	1.093293
C12	C13	1.338123
C12	H40	1.086226
C13	H41	1.086225
C13	C14	1.458350
C14	C15	1.495323
C14	C16	1.352974
C15	H44	1.082753
C15	H43	1.090096
C15	H42	1.092622
C16	H45	1.083698
C16	C17	1.457972
C18	H46	1.092202
C18	H47	1.089710
C18	C19	1.457342
C19	C20	1.200670
C20	H48	1.067201

Solvation input


CPCM Dielectric	-0.02735189Eh
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	-853.23204195	Eh
Nuclear Repulsion	1524.86051066	Eh
Electronic Energy	-2378.09255262	Eh
One Electron Energy	-4184.47945964	Eh
Two Electron Energy	1806.38690702	Eh
Potential Energy	-1702.39212990	Eh
Kinetic Energy	849.16008795	Eh
Virial Ratio	2.00479527
Dispersion correction	-0.021459327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.34972	28.92898	-1.42075
y	17.68193	-17.83755	-0.15563
z	-3.77847	4.26766	0.48919
μ [Debye]			3.83975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23204195	Eh
Final Single Point Energy	-853.25350128
CPCM Dielectric	-0.02735189	Eh
Nuclear Repulsion	1524.86051066	Eh
Dispersion correction	-0.021459327	Eh

Report data

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