Kinoprene_CONF297_water

Title:	Kinoprene_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349984
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_CONF297_water
O	4.888351	-2.116962	1.652525
O	4.182692	-3.365908	-0.060594
C	-2.230841	1.172466	-0.459438
C	-3.006462	2.476410	-0.654435
C	-4.509224	2.362903	-0.424312
C	-5.239535	3.663168	-0.745416
C	-6.761711	3.630786	-0.571586
C	-0.771695	1.368175	-0.899367
C	-2.300850	0.670185	0.977574
C	-7.429720	2.637238	-1.516433
C	-7.176111	3.368947	0.872369
C	0.014812	0.103008	-0.918942
C	1.129538	-0.104308	-0.209140
C	1.939742	-1.318530	-0.242298
C	1.466399	-2.446628	-1.101038
C	3.053883	-1.321450	0.523573
C	4.051206	-2.381635	0.633185
C	5.949791	-3.038363	1.883347
C	7.011692	-2.905964	0.894212
C	7.910235	-2.787808	0.106136
H	-2.677400	0.413458	-1.113909
H	-2.590146	3.243368	0.009469
H	-2.835230	2.834839	-1.675431
H	-4.899453	1.550262	-1.045449
H	-4.705833	2.076825	0.612158
H	-5.013140	3.951076	-1.777962
H	-4.832623	4.461997	-0.115609
H	-7.124658	4.629550	-0.838518
H	-0.287051	2.105706	-0.252356
H	-0.772795	1.785910	-1.912478
H	-1.885546	1.409451	1.667550
H	-3.325581	0.466592	1.289171
H	-1.736349	-0.254306	1.109206
H	-7.174025	1.605243	-1.268464
H	-7.134086	2.809927	-2.553337
H	-8.517065	2.720121	-1.467142
H	-6.697982	4.069768	1.559863
H	-8.255623	3.475012	0.994883
H	-6.913224	2.359304	1.194439
H	-0.368972	-0.679462	-1.567915
H	1.491396	0.692776	0.434270
H	1.453395	-2.145020	-2.149925
H	0.440121	-2.707627	-0.838878
H	2.074531	-3.338325	-1.014340
H	3.249922	-0.445952	1.131569
H	5.584457	-4.066583	1.917509
H	6.335911	-2.794055	2.872532
H	8.707132	-2.679770	-0.595454

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	1.424399
O1	C17	1.345332
O2	C17	1.211367
C3	C4	1.529667
C3	H21	1.097197
C3	C9	1.523874
C3	C8	1.536537
C4	C5	1.524511
C4	H23	1.095548
C4	H22	1.096500
C5	H25	1.093053
C5	H24	1.094749
C5	C6	1.525500
C6	C7	1.532412
C6	H26	1.095581
C6	H27	1.095610
C7	C11	1.524891
C7	H28	1.095679
C7	C10	1.525159
C8	H30	1.095855
C8	H29	1.094283
C8	C12	1.489840
C9	H33	1.091179
C9	H32	1.090237
C9	H31	1.093187
C10	H36	1.091613
C10	H34	1.091734
C10	H35	1.091967
C11	H37	1.091973
C11	H38	1.091607
C11	H39	1.091887
C12	H40	1.086607
C12	C13	1.337689
C13	C14	1.460091
C13	H41	1.086398
C14	C16	1.351990
C14	C15	1.494688
C15	H42	1.091467
C15	H44	1.082804
C15	H43	1.090915
C16	H45	1.083784
C16	C17	1.459678
C18	H47	1.089616
C18	C19	1.457241
C18	H46	1.091729
C19	C20	1.201001
C20	H48	1.067214

Solvation input


CPCM Dielectric	-0.02656328Eh
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	-853.23369308	Eh
Nuclear Repulsion	1396.88028598	Eh
Electronic Energy	-2250.11397906	Eh
One Electron Energy	-3928.21842684	Eh
Two Electron Energy	1678.10444777	Eh
Potential Energy	-1702.38438381	Eh
Kinetic Energy	849.15069073	Eh
Virial Ratio	2.00480834
Dispersion correction	-0.018446387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.98702	53.84965	-1.13736
y	25.58595	-24.53977	1.04618
z	-4.82696	5.04273	0.21576
μ [Debye]			3.96605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23369308	Eh
Final Single Point Energy	-853.25213947
CPCM Dielectric	-0.02656328	Eh
Nuclear Repulsion	1396.88028598	Eh
Dispersion correction	-0.018446387	Eh

Report data

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