Kinoprene_CONF342_water

Title:	Kinoprene_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349972
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_CONF342_water
O	4.223742	-2.538080	1.134857
O	4.327430	-0.615810	0.003630
C	-3.325387	-0.012497	0.891246
C	-3.295963	1.478189	0.550901
C	-3.857809	1.839574	-0.818557
C	-3.944693	3.346832	-1.026307
C	-4.586355	3.782280	-2.344424
C	-2.577928	-0.890755	-0.131181
C	-2.797580	-0.246408	2.301241
C	-4.774392	5.295050	-2.366386
C	-3.778679	3.332166	-3.556827
C	-1.155616	-0.491034	-0.326165
C	-0.109780	-1.195385	0.120820
C	1.290878	-0.814342	-0.038046
C	1.580416	0.453185	-0.775282
C	2.207704	-1.647624	0.503639
C	3.660857	-1.502812	0.492767
C	5.648260	-2.557231	1.210288
C	6.025328	-3.702966	2.021916
C	6.374840	-4.633830	2.694435
H	-4.371238	-0.338550	0.865310
H	-3.868314	2.009250	1.318985
H	-2.270031	1.854680	0.635115
H	-3.240661	1.392259	-1.602670
H	-4.856383	1.401306	-0.928423
H	-2.940449	3.782865	-0.958554
H	-4.517522	3.780499	-0.199179
H	-5.577860	3.317310	-2.404334
H	-3.094572	-0.836285	-1.093827
H	-2.632350	-1.932231	0.195708
H	-1.761471	0.083078	2.403766
H	-3.388679	0.304419	3.034999
H	-2.836190	-1.302746	2.574144
H	-3.812053	5.810028	-2.307918
H	-5.380938	5.636189	-1.525128
H	-5.267447	5.624705	-3.282781
H	-3.686948	2.246973	-3.615284
H	-4.244650	3.666859	-4.485623
H	-2.767976	3.747774	-3.527394
H	-0.987873	0.440727	-0.857657
H	-0.295555	-2.125512	0.650912
H	1.153108	0.408654	-1.778345
H	2.637155	0.668726	-0.867282
H	1.103594	1.295456	-0.270737
H	1.843649	-2.533527	1.010722
H	6.030421	-1.640965	1.666552
H	6.088213	-2.642746	0.213440
H	6.676757	-5.460564	3.297902

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	1.426642
O1	C17	1.341976
O2	C17	1.212579
C3	H21	1.095805
C3	C9	1.523608
C3	C4	1.529328
C3	C8	1.541230
C4	C5	1.523708
C4	H22	1.095246
C4	H23	1.096072
C5	H25	1.096038
C5	H24	1.093524
C5	C6	1.523987
C6	C7	1.529306
C6	H26	1.096914
C6	H27	1.095601
C7	H28	1.096754
C7	C10	1.524570
C7	C11	1.524751
C8	H30	1.092927
C8	C12	1.490224
C8	H29	1.093881
C9	H33	1.091704
C9	H32	1.091425
C9	H31	1.092060
C10	H36	1.091584
C10	H35	1.091782
C10	H34	1.093031
C11	H38	1.091701
C11	H39	1.093214
C11	H37	1.090631
C12	C13	1.337789
C12	H40	1.085726
C13	C14	1.460231
C13	H41	1.086575
C14	C15	1.494648
C14	C16	1.352165
C15	H44	1.091488
C15	H42	1.091197
C15	H43	1.082414
C16	C17	1.460391
C16	H45	1.083740
C18	H46	1.092597
C18	C19	1.453833
C18	H47	1.092967
C19	C20	1.200395
C20	H48	1.067153

Solvation input


CPCM Dielectric	-0.02434188Eh
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	-853.23379858	Eh
Nuclear Repulsion	1430.81473996	Eh
Electronic Energy	-2284.04853854	Eh
One Electron Energy	-3995.69905682	Eh
Two Electron Energy	1711.65051827	Eh
Potential Energy	-1702.38409123	Eh
Kinetic Energy	849.15029265	Eh
Virial Ratio	2.00480893
Dispersion correction	-0.019002599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.38424	41.90041	-1.48383
y	26.79857	-26.94777	-0.14921
z	-11.00563	11.05167	0.04604
μ [Debye]			3.79242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23379858	Eh
Final Single Point Energy	-853.25280118
CPCM Dielectric	-0.02434188	Eh
Nuclear Repulsion	1430.81473996	Eh
Dispersion correction	-0.019002599	Eh

Report data

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