Kinoprene_CONF33_water

Title:	Kinoprene_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349975
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_CONF33_water
O	3.524525	-1.805100	1.284035
O	3.140946	-1.516185	-0.899188
C	-4.412626	-0.205221	0.149164
C	-3.764366	1.160989	0.400978
C	-2.651771	1.554068	-0.565355
C	-2.081945	2.935904	-0.269660
C	-0.891068	3.333856	-1.144280
C	-3.565246	-1.382926	0.661822
C	-5.789357	-0.262598	0.802725
C	-0.541112	4.801711	-0.927190
C	0.331277	2.458835	-0.881523
C	-2.262421	-1.554813	-0.036350
C	-1.072005	-1.611100	0.571790
C	0.212707	-1.697155	-0.112924
C	0.202711	-1.785592	-1.605467
C	1.318372	-1.663814	0.665699
C	2.707788	-1.654495	0.224099
C	4.926078	-1.787873	1.034242
C	5.409753	-0.452202	0.707576
C	5.826147	0.645835	0.456118
H	-4.544614	-0.331525	-0.932369
H	-4.544366	1.928579	0.351278
H	-3.385407	1.189948	1.429617
H	-1.851222	0.815453	-0.529182
H	-3.038397	1.532977	-1.590135
H	-1.776189	2.986842	0.782666
H	-2.877221	3.680131	-0.388023
H	-1.183483	3.207119	-2.193782
H	-4.148879	-2.299224	0.513280
H	-3.409237	-1.281728	1.740199
H	-5.717511	-0.116218	1.883179
H	-6.445496	0.514942	0.408758
H	-6.276296	-1.224468	0.632253
H	-0.247514	4.984585	0.109756
H	-1.389099	5.452608	-1.148659
H	0.289470	5.114360	-1.562892
H	1.177785	2.770797	-1.496214
H	0.641772	2.529343	0.164325
H	0.147980	1.405149	-1.099353
H	-2.320169	-1.624985	-1.118894
H	-1.033447	-1.531347	1.654380
H	-0.141812	-0.841772	-2.035012
H	-0.496570	-2.554563	-1.934787
H	1.173116	-2.012005	-2.029677
H	1.179018	-1.628905	1.739857
H	5.198076	-2.494129	0.246863
H	5.389072	-2.133070	1.958390
H	6.187358	1.624343	0.229074

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	1.423743
O1	C17	1.346553
O2	C17	1.211829
C3	H21	1.096853
C3	C8	1.538785
C3	C9	1.525065
C3	C4	1.533030
C4	H23	1.096607
C4	H22	1.095475
C4	C5	1.525181
C5	H24	1.089835
C5	H25	1.095490
C5	C6	1.523682
C6	C7	1.530201
C6	H27	1.095604
C6	H26	1.097028
C7	C11	1.526051
C7	C10	1.524531
C7	H28	1.096824
C8	H30	1.094293
C8	H29	1.096492
C8	C12	1.488067
C9	H32	1.091007
C9	H33	1.091496
C9	H31	1.092689
C10	H36	1.091665
C10	H34	1.093115
C10	H35	1.091695
C11	H38	1.093241
C11	H39	1.091468
C11	H37	1.091669
C12	H40	1.086352
C12	C13	1.337943
C13	H41	1.086208
C13	C14	1.458329
C14	C15	1.495194
C14	C16	1.352723
C15	H43	1.090304
C15	H44	1.083006
C15	H42	1.092704
C16	H45	1.083722
C16	C17	1.457935
C18	H46	1.092129
C18	H47	1.089759
C18	C19	1.457625
C19	C20	1.200958
C20	H48	1.067474

Solvation input


CPCM Dielectric	-0.02730716Eh
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	-853.23220630	Eh
Nuclear Repulsion	1515.82071780	Eh
Electronic Energy	-2369.05292410	Eh
One Electron Energy	-4166.36344657	Eh
Two Electron Energy	1797.31052247	Eh
Potential Energy	-1702.38711576	Eh
Kinetic Energy	849.15490945	Eh
Virial Ratio	2.00480159
Dispersion correction	-0.021104855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24839	29.81509	-1.43329
y	18.33041	-18.54876	-0.21835
z	-4.28060	4.77101	0.49041
μ [Debye]			3.89028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2322063	Eh
Final Single Point Energy	-853.25331116
CPCM Dielectric	-0.02730716	Eh
Nuclear Repulsion	1515.8207178	Eh
Dispersion correction	-0.021104855	Eh

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