Kinoprene_CONF257_octanol

Title:	Kinoprene_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350216
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_CONF257_octanol
O	4.458296	-3.416843	-0.227868
O	4.357155	-2.038819	1.525829
C	-2.494518	0.880137	-0.570002
C	-3.859789	0.991455	-1.253170
C	-4.435020	2.401093	-1.380959
C	-4.603449	3.123567	-0.050046
C	-5.231143	4.516093	-0.146816
C	-2.082582	-0.597714	-0.485798
C	-1.429608	1.708298	-1.277040
C	-6.661925	4.475712	-0.673042
C	-5.187762	5.207782	1.211531
C	-0.851472	-0.813365	0.325332
C	0.252664	-1.423879	-0.117729
C	1.478196	-1.620427	0.651978
C	1.509121	-1.107404	2.056093
C	2.489757	-2.262069	0.027207
C	3.827697	-2.525152	0.554156
C	5.791398	-3.766509	0.125490
C	6.739035	-2.704801	-0.188581
C	7.532768	-1.847233	-0.463050
H	-2.586800	1.248476	0.458430
H	-3.786300	0.550784	-2.253989
H	-4.575518	0.370083	-0.703592
H	-3.809653	3.005451	-2.046126
H	-5.403058	2.317238	-1.882593
H	-3.625081	3.223945	0.431150
H	-5.208613	2.506343	0.626013
H	-4.628799	5.109075	-0.846268
H	-1.951436	-1.007153	-1.492339
H	-2.904098	-1.156698	-0.022083
H	-0.454586	1.606774	-0.797065
H	-1.315920	1.397247	-2.319153
H	-1.674975	2.771372	-1.275908
H	-6.723250	4.078985	-1.687257
H	-7.101147	5.475232	-0.694893
H	-7.296654	3.853194	-0.036534
H	-5.772046	4.656959	1.953347
H	-4.166360	5.285019	1.590224
H	-5.595103	6.219643	1.160256
H	-0.887336	-0.429784	1.341567
H	0.266358	-1.796245	-1.138316
H	0.657853	-1.497905	2.616132
H	1.419116	-0.019061	2.065517
H	2.413226	-1.372548	2.590927
H	2.315146	-2.626480	-0.978775
H	6.023287	-4.654165	-0.463671
H	5.865057	-4.043009	1.179966
H	8.234591	-1.082371	-0.708818

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	1.422775
O1	C17	1.343253
O2	C17	1.208716
C3	H21	1.096295
C3	C8	1.536498
C3	C4	1.530711
C3	C9	1.523085
C4	H23	1.095631
C4	C5	1.527842
C4	H22	1.096006
C5	C6	1.523702
C5	H24	1.094888
C5	H25	1.093511
C6	C7	1.530520
C6	H26	1.094911
C6	H27	1.097381
C7	C10	1.525019
C7	H28	1.097123
C7	C11	1.524933
C8	H30	1.096532
C8	H29	1.094516
C8	C12	1.489990
C9	H33	1.091024
C9	H31	1.091490
C9	H32	1.093470
C10	H36	1.093413
C10	H35	1.091986
C10	H34	1.090773
C11	H38	1.092079
C11	H39	1.091979
C11	H37	1.093199
C12	H40	1.086809
C12	C13	1.337216
C13	C14	1.460482
C13	H41	1.086481
C14	C15	1.495222
C14	C16	1.351036
C15	H43	1.092099
C15	H44	1.083400
C15	H42	1.091234
C16	C17	1.461838
C16	H45	1.084105
C18	C19	1.457354
C18	H47	1.092610
C18	H46	1.090329
C19	C20	1.200320
C20	H48	1.066757

Solvation input


CPCM Dielectric	-0.02230631Eh
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	-853.24709893	Eh
Nuclear Repulsion	1410.68850519	Eh
Electronic Energy	-2263.93560412	Eh
One Electron Energy	-3955.77231161	Eh
Two Electron Energy	1691.83670749	Eh
Potential Energy	-1702.39705034	Eh
Kinetic Energy	849.14995141	Eh
Virial Ratio	2.00482500
Dispersion correction	-0.018750165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.06888	47.77348	-1.29540
y	31.55569	-31.60305	-0.04735
z	-2.87393	2.37393	-0.50000
μ [Debye]			3.53146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24709893	Eh
Final Single Point Energy	-853.26584909
CPCM Dielectric	-0.02230631	Eh
Nuclear Repulsion	1410.68850519	Eh
Dispersion correction	-0.018750165	Eh

Report data

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