Kinoprene_CONF1020_water

Title:	Kinoprene_CONF1020_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350074
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_CONF1020_water
O	4.082268	-2.921393	-0.484115
O	3.705904	-1.952104	1.493684
C	-3.136145	0.192858	-0.805556
C	-3.372038	0.985219	0.482431
C	-3.693802	2.466943	0.295608
C	-2.594261	3.236093	-0.429896
C	-2.800590	4.751482	-0.528423
C	-2.840093	-1.288150	-0.504295
C	-4.316878	0.292653	-1.762512
C	-4.050886	5.112068	-1.323835
C	-2.810898	5.428391	0.838184
C	-1.621209	-1.474877	0.334756
C	-0.432383	-1.831109	-0.164065
C	0.805922	-1.931187	0.600910
C	0.734704	-1.682639	2.073147
C	1.922465	-2.243784	-0.093487
C	3.283313	-2.336457	0.425357
C	5.458816	-3.063336	-0.147998
C	6.172188	-1.794597	-0.219398
C	6.777011	-0.759505	-0.294175
H	-2.251499	0.596033	-1.310669
H	-4.190062	0.510293	1.036154
H	-2.487543	0.906452	1.122714
H	-4.643452	2.577500	-0.234719
H	-3.855252	2.900223	1.286617
H	-2.482419	2.841008	-1.444714
H	-1.639343	3.043672	0.072470
H	-1.938812	5.144589	-1.079127
H	-2.718342	-1.821040	-1.450836
H	-3.707418	-1.723682	0.002794
H	-5.237799	-0.058837	-1.290646
H	-4.486881	1.317305	-2.095488
H	-4.150270	-0.312773	-2.655269
H	-4.962957	4.810799	-0.804594
H	-4.054720	4.629805	-2.303620
H	-4.114485	6.189333	-1.488464
H	-1.927223	5.163789	1.422645
H	-2.822367	6.515198	0.736647
H	-3.689310	5.151614	1.424663
H	-1.720003	-1.266225	1.394901
H	-0.354058	-2.035391	-1.228462
H	1.668013	-1.873616	2.588020
H	-0.035074	-2.312995	2.520210
H	0.444826	-0.648415	2.268616
H	1.821085	-2.444334	-1.153826
H	5.866760	-3.758269	-0.881367
H	5.583345	-3.515495	0.838122
H	7.304923	0.165495	-0.362307

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	1.424081
O1	C17	1.344477
O2	C17	1.211459
C3	H21	1.095576
C3	C8	1.540062
C3	C9	1.523107
C3	C4	1.530487
C4	C5	1.527724
C4	H23	1.094759
C4	H22	1.096051
C5	H24	1.093300
C5	H25	1.093571
C5	C6	1.525430
C6	C7	1.532541
C6	H26	1.094740
C6	H27	1.096023
C7	C11	1.525099
C7	C10	1.525104
C7	H28	1.095659
C8	H30	1.095025
C8	H29	1.093039
C8	C12	1.491493
C9	H33	1.091473
C9	H32	1.090727
C9	H31	1.092840
C10	H35	1.092049
C10	H36	1.091626
C10	H34	1.091901
C11	H38	1.091600
C11	H39	1.091866
C11	H37	1.092012
C12	H40	1.084990
C12	C13	1.337547
C13	H41	1.086649
C13	C14	1.458973
C14	C16	1.351507
C14	C15	1.494768
C15	H42	1.082881
C15	H44	1.091722
C15	H43	1.090767
C16	C17	1.459347
C16	H45	1.083890
C18	H46	1.089578
C18	H47	1.091965
C18	C19	1.457291
C19	C20	1.201174
C20	H48	1.067220

Solvation input


CPCM Dielectric	-0.02657859Eh
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	-853.23142343	Eh
Nuclear Repulsion	1445.11414682	Eh
Electronic Energy	-2298.34557025	Eh
One Electron Energy	-4024.73017414	Eh
Two Electron Energy	1726.38460389	Eh
Potential Energy	-1702.39208312	Eh
Kinetic Energy	849.16065969	Eh
Virial Ratio	2.00479387
Dispersion correction	-0.019368403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.01232	40.76731	-1.24501
y	28.55769	-28.70460	-0.14691
z	-2.70934	2.07452	-0.63482
μ [Debye]			3.57178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23142343	Eh
Final Single Point Energy	-853.25079184
CPCM Dielectric	-0.02657859	Eh
Nuclear Repulsion	1445.11414682	Eh
Dispersion correction	-0.019368403	Eh

Report data

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