Kinoprene_CONF424_water

Title:	Kinoprene_CONF424_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349945
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_CONF424_water
O	3.627673	-0.067520	0.671759
O	3.286780	-1.836397	-0.650066
C	-4.338801	-0.476115	0.017661
C	-3.699925	0.713759	-0.707194
C	-3.209700	1.844870	0.193646
C	-2.616967	3.044472	-0.557424
C	-1.095982	3.037618	-0.736928
C	-3.381996	-1.149542	1.015625
C	-5.639763	-0.101589	0.718401
C	-0.589064	1.875903	-1.582763
C	-0.633147	4.361586	-1.335647
C	-2.104326	-1.581776	0.385053
C	-0.903038	-1.104016	0.728303
C	0.364482	-1.470203	0.105465
C	0.331432	-2.496153	-0.980203
C	1.463628	-0.821750	0.552369
C	2.840508	-0.999120	0.103440
C	5.016415	-0.106908	0.359832
C	5.692799	-1.228618	0.998552
C	6.270583	-2.129430	1.544385
H	-4.579891	-1.219201	-0.751024
H	-2.877757	0.348331	-1.327856
H	-4.437379	1.121042	-1.407057
H	-4.048886	2.194130	0.800705
H	-2.468104	1.471064	0.907246
H	-2.875274	3.958343	-0.014410
H	-3.094750	3.141166	-1.539916
H	-0.649044	2.945158	0.260696
H	-3.889248	-2.028233	1.428502
H	-3.180542	-0.481352	1.856963
H	-5.474351	0.595610	1.541773
H	-6.341127	0.365923	0.024836
H	-6.128856	-0.983994	1.134852
H	-1.023399	1.900477	-2.585457
H	-0.825797	0.908221	-1.140703
H	0.496539	1.920287	-1.693674
H	-1.048333	4.506447	-2.336354
H	-0.945631	5.210588	-0.724394
H	0.454249	4.401792	-1.423541
H	-2.192467	-2.312198	-0.414391
H	-0.847720	-0.365607	1.523549
H	-0.042969	-3.444208	-0.589879
H	1.297458	-2.675180	-1.435069
H	-0.360899	-2.185477	-1.764195
H	1.328931	-0.076868	1.327918
H	5.423968	0.830485	0.736693
H	5.180206	-0.126583	-0.719609
H	6.777060	-2.940090	2.018820

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	1.423887
O1	C17	1.345546
O2	C17	1.211595
C3	C4	1.532768
C3	C9	1.524404
C3	H21	1.095983
C3	C8	1.537827
C4	C5	1.526842
C4	H23	1.095229
C4	H22	1.093032
C5	H24	1.093040
C5	C6	1.534433
C5	H25	1.094952
C6	H26	1.093959
C6	C7	1.531556
C6	H27	1.096776
C7	C10	1.523806
C7	C11	1.524983
C7	H28	1.097067
C8	H29	1.095386
C8	H30	1.093120
C8	C12	1.488922
C9	H31	1.091508
C9	H33	1.091459
C9	H32	1.091564
C10	H36	1.092156
C10	H35	1.089894
C10	H34	1.092999
C11	H39	1.091683
C11	H38	1.091825
C11	H37	1.093059
C12	C13	1.337598
C12	H40	1.086460
C13	H41	1.086611
C13	C14	1.458982
C14	C16	1.352160
C14	C15	1.494102
C15	H43	1.082663
C15	H44	1.091094
C15	H42	1.091484
C16	C17	1.459039
C16	H45	1.083729
C18	H47	1.091974
C18	H46	1.089417
C18	C19	1.457289
C19	C20	1.201345
C20	H48	1.067135

Solvation input


CPCM Dielectric	-0.02672053Eh
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	-853.23018346	Eh
Nuclear Repulsion	1528.38397035	Eh
Electronic Energy	-2381.61415380	Eh
One Electron Energy	-4191.28919428	Eh
Two Electron Energy	1809.67504048	Eh
Potential Energy	-1702.38939471	Eh
Kinetic Energy	849.15921125	Eh
Virial Ratio	2.00479412
Dispersion correction	-0.022394463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.93701	32.53386	-1.40316
y	15.78567	-15.24018	0.54549
z	-6.28320	6.63945	0.35625
μ [Debye]			3.93225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23018346	Eh
Final Single Point Energy	-853.25257792
CPCM Dielectric	-0.02672053	Eh
Nuclear Repulsion	1528.38397035	Eh
Dispersion correction	-0.022394463	Eh

Report data

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