cinmethylin_CONF61_octanol

Title:	cinmethylin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375191
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF61_octanol
O	2.618972	-0.160182	-0.606012
O	-0.293556	-0.732509	-1.003912
C	2.363184	1.124615	-0.039198
C	1.817322	-0.946262	0.272616
C	0.426126	-0.284219	0.125249
C	0.826124	1.187870	-0.078624
C	2.784705	0.915051	1.427109
C	2.358552	-0.545696	1.658724
C	3.120858	2.215253	-0.783715
C	1.930754	-2.412585	-0.052933
C	2.887095	2.192939	-2.291110
C	2.782986	3.587994	-0.210883
C	-1.254251	-1.742659	-0.759153
C	-2.434197	-1.260715	0.045297
C	-3.337242	-0.319613	-0.473339
C	-2.621671	-1.749732	1.334359
C	-4.394941	0.099431	0.329096
C	-3.194403	0.226747	-1.863975
C	-3.681804	-1.325132	2.123772
C	-4.570051	-0.390817	1.617005
H	-0.165715	-0.424414	1.035691
H	0.465362	1.535213	-1.049256
H	0.408225	1.847405	0.681894
H	2.300995	1.617208	2.106027
H	3.864203	1.040133	1.537675
H	3.209740	-1.173223	1.928943
H	1.610235	-0.661345	2.444337
H	4.188089	2.032693	-0.609374
H	1.367463	-3.008167	0.666062
H	1.562052	-2.646507	-1.051895
H	2.972104	-2.734020	0.004333
H	3.150697	1.234246	-2.737587
H	1.847805	2.406963	-2.549023
H	3.500043	2.954742	-2.776226
H	1.736047	3.847569	-0.383217
H	3.389565	4.361369	-0.684941
H	2.967550	3.646752	0.863041
H	-0.808988	-2.608477	-0.256710
H	-1.576697	-2.087457	-1.745078
H	-1.922369	-2.479554	1.726916
H	-5.100447	0.822579	-0.063728
H	-2.278200	0.805490	-1.984897
H	-3.165120	-0.570710	-2.609771
H	-4.030895	0.877727	-2.115555
H	-3.807993	-1.719145	3.124127
H	-5.402417	-0.044570	2.216873

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	C4	1.425676
O1	C3	1.427378
O2	C13	1.415360
O2	C5	1.412059
C3	C7	1.540017
C3	C9	1.522454
C3	C6	1.538866
C4	C8	1.540999
C4	C10	1.506304
C4	C5	1.547722
C5	C6	1.539028
C5	H21	1.094913
C6	H23	1.089960
C6	H22	1.092210
C7	H25	1.092331
C7	C8	1.539167
C7	H24	1.089922
C8	H27	1.091119
C8	H26	1.091480
C9	H28	1.096679
C9	C11	1.525576
C9	C12	1.525356
C10	H29	1.090398
C10	H30	1.090223
C10	H31	1.091334
C11	H32	1.089917
C11	H33	1.091993
C11	H34	1.091507
C12	H37	1.091251
C12	H35	1.092318
C12	H36	1.091228
C13	C14	1.507210
C13	H38	1.095604
C13	H39	1.093117
C14	C16	1.391390
C14	C15	1.403619
C15	C18	1.500927
C15	C17	1.392202
C16	H40	1.084327
C16	C19	1.388287
C17	C20	1.389142
C17	H41	1.083971
C18	H42	1.090410
C18	H44	1.089397
C18	H43	1.092249
C19	C20	1.385186
C19	H45	1.082534
C20	H46	1.082849

Solvation input


CPCM Dielectric	-0.02002044Eh
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	-852.12230242	Eh
Nuclear Repulsion	1661.83890864	Eh
Electronic Energy	-2513.96121106	Eh
One Electron Energy	-4458.19417376	Eh
Two Electron Energy	1944.23296271	Eh
Potential Energy	-1700.16958920	Eh
Kinetic Energy	848.04728678	Eh
Virial Ratio	2.00480518
Dispersion correction	-0.023673901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92649	-10.42624	-0.49975
y	8.17395	-8.09217	0.08178
z	-2.21154	3.31828	1.10673
μ [Debye]			3.09359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12230242	Eh
Final Single Point Energy	-852.14597632
CPCM Dielectric	-0.02002044	Eh
Nuclear Repulsion	1661.83890864	Eh
Dispersion correction	-0.023673901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License