Kinoprene_CONF792_water

Title:	Kinoprene_CONF792_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349884
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_CONF792_water
O	4.419158	-1.759684	1.150036
O	3.792378	-3.678041	0.191558
C	-2.223157	0.607665	-0.416231
C	-3.514666	1.399941	-0.203125
C	-3.336057	2.913326	-0.197363
C	-4.622446	3.650173	0.156349
C	-4.483795	5.169366	0.264397
C	-2.519757	-0.889136	-0.325259
C	-1.563574	0.951295	-1.749010
C	-4.082702	5.807807	-1.061246
C	-5.781854	5.783890	0.775454
C	-1.353515	-1.817942	-0.229867
C	-0.094499	-1.477512	0.067090
C	1.028970	-2.405417	0.146923
C	0.764664	-3.850083	-0.129364
C	2.227244	-1.871773	0.475222
C	3.508056	-2.563684	0.571934
C	5.740237	-2.270937	1.294601
C	6.444516	-2.324736	0.020030
C	7.032097	-2.350248	-1.026461
H	-1.536978	0.880010	0.394413
H	-4.238149	1.121792	-0.978786
H	-3.959446	1.092654	0.749526
H	-2.555791	3.182811	0.523681
H	-2.976182	3.246209	-1.173833
H	-4.997675	3.263927	1.110409
H	-5.393636	3.415819	-0.587605
H	-3.696487	5.383536	0.997274
H	-3.124555	-1.190078	-1.188405
H	-3.162084	-1.087194	0.542420
H	-2.265636	0.805858	-2.574147
H	-1.226428	1.987368	-1.782334
H	-0.692879	0.325859	-1.946711
H	-4.814549	5.580336	-1.840820
H	-3.109809	5.461894	-1.412360
H	-4.025496	6.894401	-0.973150
H	-5.693196	6.865222	0.895359
H	-6.604163	5.597367	0.080102
H	-6.067916	5.366861	1.742904
H	-1.593428	-2.862095	-0.404803
H	0.149004	-0.436045	0.250508
H	-0.035725	-4.213427	0.516889
H	1.630578	-4.482776	0.019708
H	0.420574	-3.981942	-1.156914
H	2.264823	-0.810836	0.693653
H	5.736428	-3.252983	1.771683
H	6.246582	-1.580620	1.968563
H	7.557481	-2.375479	-1.954983

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	1.423913
O1	C17	1.345632
O2	C17	1.211328
C3	C4	1.530069
C3	C8	1.528614
C3	C9	1.526247
C3	H21	1.096429
C4	C5	1.523899
C4	H23	1.095353
C4	H22	1.096560
C5	H24	1.096057
C5	H25	1.092618
C5	C6	1.524091
C6	H27	1.096870
C6	C7	1.529329
C6	H26	1.095542
C7	H28	1.096737
C7	C11	1.524394
C7	C10	1.525061
C8	H29	1.096069
C8	H30	1.097578
C8	C12	1.493955
C9	H32	1.090057
C9	H33	1.090122
C9	H31	1.093112
C10	H36	1.091659
C10	H35	1.090623
C10	H34	1.093197
C11	H37	1.091566
C11	H39	1.091652
C11	H38	1.092931
C12	H40	1.085549
C12	C13	1.337609
C13	H41	1.085168
C13	C14	1.459302
C14	C15	1.494407
C14	C16	1.352190
C15	H43	1.082742
C15	H44	1.091624
C15	H42	1.091002
C16	H45	1.083841
C16	C17	1.458963
C18	H47	1.089563
C18	C19	1.457201
C18	H46	1.091804
C19	C20	1.200436
C20	H48	1.067154

Solvation input


CPCM Dielectric	-0.02686237Eh
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	-853.23280188	Eh
Nuclear Repulsion	1412.27723555	Eh
Electronic Energy	-2265.51003744	Eh
One Electron Energy	-3959.05575738	Eh
Two Electron Energy	1693.54571994	Eh
Potential Energy	-1702.39391506	Eh
Kinetic Energy	849.16111318	Eh
Virial Ratio	2.00479495
Dispersion correction	-0.018338825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.80367	43.53775	-1.26593
y	31.90225	-31.09165	0.81060
z	-5.04876	5.39872	0.34996
μ [Debye]			3.92304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23280188	Eh
Final Single Point Energy	-853.25114071
CPCM Dielectric	-0.02686237	Eh
Nuclear Repulsion	1412.27723555	Eh
Dispersion correction	-0.018338825	Eh

Report data

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