Kinoprene_CONF121_water

Title:	Kinoprene_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350060
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_CONF121_water
O	3.510570	-1.585130	1.428703
O	3.169772	-1.461826	-0.775686
C	-4.396288	-0.162000	0.124343
C	-3.735160	1.187048	0.430952
C	-2.622625	1.610190	-0.523162
C	-2.018610	2.958911	-0.142527
C	-0.721997	3.323581	-0.873800
C	-3.572084	-1.362516	0.623092
C	-5.786878	-0.223117	0.747704
C	0.438937	2.420936	-0.466202
C	-0.895216	3.332862	-2.388461
C	-2.248578	-1.516374	-0.039099
C	-1.074479	-1.560130	0.601363
C	0.228767	-1.623488	-0.050204
C	0.255948	-1.711555	-1.542543
C	1.314715	-1.564848	0.754710
C	2.713710	-1.537513	0.344670
C	4.916034	-1.546468	1.204827
C	5.369549	-0.229685	0.775322
C	5.768405	0.853070	0.441949
H	-4.506805	-0.255935	-0.962815
H	-4.506974	1.964375	0.417782
H	-3.352022	1.168691	1.458277
H	-1.838599	0.852402	-0.539552
H	-3.023788	1.652266	-1.540343
H	-1.819216	2.967042	0.934817
H	-2.761213	3.745003	-0.315816
H	-0.463840	4.342618	-0.564982
H	-4.154886	-2.270102	0.426881
H	-3.448940	-1.295578	1.708298
H	-5.736086	-0.105873	1.832894
H	-6.427036	0.571199	0.361052
H	-6.279399	-1.175224	0.541995
H	1.373785	2.754233	-0.920774
H	0.281796	1.385598	-0.778149
H	0.582771	2.419739	0.616206
H	0.002985	3.706138	-2.883853
H	-1.085706	2.330640	-2.778234
H	-1.727758	3.969758	-2.694228
H	-2.275811	-1.580088	-1.123125
H	-1.066754	-1.486338	1.685059
H	-0.430355	-2.483294	-1.891145
H	1.237541	-1.930831	-1.943202
H	-0.083477	-0.768182	-1.977191
H	1.149272	-1.518728	1.824714
H	5.223996	-2.308862	0.486018
H	5.368616	-1.797583	2.163620
H	6.128432	1.809241	0.134363

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	1.423708
O1	C17	1.346247
O2	C17	1.211990
C3	H21	1.096791
C3	C8	1.539254
C3	C9	1.525141
C3	C4	1.533307
C4	H23	1.096599
C4	H22	1.095494
C4	C5	1.525489
C5	H24	1.090508
C5	H25	1.094239
C5	C6	1.526029
C6	H27	1.095184
C6	H26	1.095671
C6	C7	1.532628
C7	C11	1.524562
C7	H28	1.095650
C7	C10	1.525999
C8	H30	1.094220
C8	H29	1.096298
C8	C12	1.487897
C9	H32	1.090981
C9	H31	1.092686
C9	H33	1.091513
C10	H36	1.091923
C10	H34	1.091633
C10	H35	1.092671
C11	H37	1.091565
C11	H39	1.091905
C11	H38	1.092089
C12	C13	1.338138
C12	H40	1.086238
C13	H41	1.086233
C13	C14	1.458425
C14	C15	1.495182
C14	C16	1.353000
C15	H43	1.082652
C15	H42	1.090007
C15	H44	1.092740
C16	H45	1.083701
C16	C17	1.458104
C18	H46	1.092141
C18	H47	1.089575
C18	C19	1.457418
C19	C20	1.201075
C20	H48	1.067001

Solvation input


CPCM Dielectric	-0.02728618Eh
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	-853.23074155	Eh
Nuclear Repulsion	1532.98894665	Eh
Electronic Energy	-2386.21968820	Eh
One Electron Energy	-4200.72984253	Eh
Two Electron Energy	1814.51015434	Eh
Potential Energy	-1702.38874591	Eh
Kinetic Energy	849.15800436	Eh
Virial Ratio	2.00479621
Dispersion correction	-0.022011296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.47174	30.06317	-1.40857
y	15.60014	-15.70850	-0.10836
z	-6.33492	6.86441	0.52948
μ [Debye]			3.83479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23074155	Eh
Final Single Point Energy	-853.25275285
CPCM Dielectric	-0.02728618	Eh
Nuclear Repulsion	1532.98894665	Eh
Dispersion correction	-0.022011296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License