Kinoprene_CONF422_octanol

Title:	Kinoprene_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350164
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_CONF422_octanol
O	4.156360	-0.954105	0.529884
O	3.302484	-2.975709	0.948053
C	-3.855252	0.033198	-0.426550
C	-3.394052	0.837395	0.790592
C	-2.561161	2.084710	0.503430
C	-3.269410	3.123861	-0.358321
C	-2.469534	4.407365	-0.595801
C	-2.686927	-0.411362	-1.323214
C	-4.712952	-1.148923	0.014493
C	-3.164485	5.282590	-1.632893
C	-2.241709	5.194085	0.690687
C	-1.661605	-1.241708	-0.627911
C	-0.367121	-0.914074	-0.549263
C	0.675331	-1.715191	0.085533
C	0.268738	-2.998588	0.735313
C	1.931144	-1.219140	0.039757
C	3.147746	-1.841783	0.557980
C	5.432649	-1.403904	0.970714
C	6.083855	-2.241969	-0.028246
C	6.649018	-2.908030	-0.852205
H	-4.486947	0.675730	-1.048952
H	-4.281531	1.133174	1.360806
H	-2.823079	0.178140	1.454040
H	-2.288298	2.527582	1.465297
H	-1.614400	1.807536	0.028307
H	-4.232494	3.382967	0.099162
H	-3.508963	2.683728	-1.331967
H	-1.489467	4.123090	-0.998861
H	-2.207782	0.460013	-1.776413
H	-3.102951	-0.996780	-2.151475
H	-5.599601	-0.806329	0.551548
H	-5.056020	-1.736622	-0.839577
H	-4.173259	-1.822175	0.684206
H	-2.593493	6.190108	-1.839948
H	-4.155189	5.590850	-1.288500
H	-3.296105	4.755522	-2.580241
H	-1.666292	4.631627	1.427141
H	-1.693674	6.118241	0.495409
H	-3.192327	5.469229	1.155551
H	-2.010567	-2.167569	-0.180331
H	-0.038950	0.015114	-1.007478
H	1.078076	-3.488173	1.262988
H	-0.116890	-3.695852	-0.011346
H	-0.540482	-2.819244	1.445101
H	2.077839	-0.253351	-0.430700
H	5.363074	-1.930126	1.925461
H	6.019472	-0.499949	1.135520
H	7.143353	-3.491098	-1.596970

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	1.423223
O1	C17	1.343899
O2	C17	1.209086
C3	C9	1.525640
C3	H21	1.095112
C3	C8	1.538383
C3	C4	1.529991
C4	C5	1.527077
C4	H23	1.095806
C4	H22	1.095558
C5	H24	1.093516
C5	C6	1.524489
C5	H25	1.094954
C6	C7	1.530876
C6	H26	1.097250
C6	H27	1.095029
C7	C11	1.525085
C7	C10	1.524643
C7	H28	1.097179
C8	H30	1.096269
C8	H29	1.092824
C8	C12	1.491377
C9	H33	1.092269
C9	H31	1.091762
C9	H32	1.092026
C10	H36	1.092059
C10	H34	1.092013
C10	H35	1.093218
C11	H39	1.093379
C11	H38	1.092035
C11	H37	1.090792
C12	H40	1.085965
C12	C13	1.337617
C13	H41	1.086760
C13	C14	1.459952
C14	C15	1.494871
C14	C16	1.351010
C15	H42	1.083126
C15	H44	1.091238
C15	H43	1.091964
C16	H45	1.084250
C16	C17	1.461629
C18	H47	1.090255
C18	H46	1.092379
C18	C19	1.457513
C19	C20	1.200814
C20	H48	1.067244

Solvation input


CPCM Dielectric	-0.02229263Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24574874	Eh
Nuclear Repulsion	1462.30201594	Eh
Electronic Energy	-2315.54776468	Eh
One Electron Energy	-4058.94392324	Eh
Two Electron Energy	1743.39615857	Eh
Potential Energy	-1702.38991493	Eh
Kinetic Energy	849.14416619	Eh
Virial Ratio	2.00483025
Dispersion correction	-0.019750847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.94882	38.89392	-1.05489
y	24.51750	-23.65154	0.86596
z	-2.11894	1.85599	-0.26295
μ [Debye]			3.53285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24574874	Eh
Final Single Point Energy	-853.26549958
CPCM Dielectric	-0.02229263	Eh
Nuclear Repulsion	1462.30201594	Eh
Dispersion correction	-0.019750847	Eh

Report data

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