Kinoprene_CONF157_water

Title:	Kinoprene_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350033
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_CONF157_water
O	3.400691	-0.469141	-0.874444
O	3.215165	-0.938894	1.304579
C	-3.887179	-0.445764	-1.029478
C	-4.246646	0.893880	-0.380654
C	-3.162067	1.608434	0.422416
C	-1.944834	2.023336	-0.395377
C	-0.845952	2.711971	0.417545
C	-3.548261	-1.543010	-0.004346
C	-5.046782	-0.913844	-1.903059
C	0.429616	2.845732	-0.406708
C	-1.286236	4.077427	0.934980
C	-2.234339	-1.375993	0.697920
C	-1.058924	-1.361658	0.059629
C	0.238722	-1.143619	0.685451
C	0.278659	-0.999985	2.172616
C	1.299315	-1.039405	-0.147380
C	2.695125	-0.821884	0.216115
C	4.801032	-0.266563	-0.712299
C	5.519261	-1.531142	-0.613541
C	6.112183	-2.574428	-0.567000
H	-3.016203	-0.309010	-1.678755
H	-4.585838	1.571386	-1.171949
H	-5.116936	0.734125	0.265842
H	-3.618429	2.494856	0.871784
H	-2.838365	0.989175	1.264911
H	-2.260919	2.688613	-1.208289
H	-1.513864	1.141836	-0.878222
H	-0.621254	2.074714	1.282895
H	-3.540214	-2.504172	-0.528393
H	-4.354797	-1.603467	0.730253
H	-5.303346	-0.164663	-2.653732
H	-4.803720	-1.838812	-2.428627
H	-5.941771	-1.099756	-1.304324
H	0.255538	3.445845	-1.303602
H	0.803990	1.870983	-0.727666
H	1.224200	3.330831	0.163609
H	-1.528895	4.745944	0.104671
H	-2.166696	4.015354	1.575921
H	-0.495775	4.553115	1.518504
H	-2.261931	-1.253462	1.775256
H	-1.048340	-1.485242	-1.020074
H	-0.368791	-0.176904	2.480989
H	1.271181	-0.809870	2.562002
H	-0.109576	-1.899755	2.652664
H	1.111150	-1.103502	-1.212879
H	5.017030	0.366446	0.151046
H	5.122270	0.272314	-1.603714
H	6.642904	-3.499248	-0.520188

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	1.424178
O1	C17	1.345946
O2	C17	1.211976
C3	H21	1.094925
C3	C9	1.525425
C3	C8	1.539386
C3	C4	1.531285
C4	H23	1.095848
C4	H22	1.095543
C4	C5	1.527030
C5	H25	1.094560
C5	H24	1.093591
C5	C6	1.524003
C6	H26	1.096964
C6	H27	1.093580
C6	C7	1.530556
C7	H28	1.097915
C7	C10	1.524585
C7	C11	1.525142
C8	H29	1.094770
C8	H30	1.092607
C8	C12	1.499154
C9	H32	1.091268
C9	H31	1.091149
C9	H33	1.092727
C10	H35	1.092385
C10	H34	1.093095
C10	H36	1.091763
C11	H37	1.093257
C11	H38	1.090811
C11	H39	1.091608
C12	H40	1.084633
C12	C13	1.337618
C13	H41	1.086804
C13	C14	1.457079
C14	C15	1.494619
C14	C16	1.352526
C15	H43	1.082989
C15	H44	1.091219
C15	H42	1.091672
C16	C17	1.458674
C16	H45	1.083883
C18	H46	1.092117
C18	H47	1.090047
C18	C19	1.457658
C19	C20	1.200903
C20	H48	1.067309

Solvation input


CPCM Dielectric	-0.02667922Eh
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	-853.22904731	Eh
Nuclear Repulsion	1553.02816637	Eh
Electronic Energy	-2406.25721368	Eh
One Electron Energy	-4240.51792376	Eh
Two Electron Energy	1834.26071008	Eh
Potential Energy	-1702.38068185	Eh
Kinetic Energy	849.15163453	Eh
Virial Ratio	2.00480175
Dispersion correction	-0.023355181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.92214	30.48486	-1.43728
y	15.89614	-15.62143	0.27471
z	-0.72381	0.15152	-0.57229
μ [Debye]			3.99374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22904731	Eh
Final Single Point Energy	-853.2524025
CPCM Dielectric	-0.02667922	Eh
Nuclear Repulsion	1553.02816637	Eh
Dispersion correction	-0.023355181	Eh

Report data

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