cinmethylin_CONF182_octanol

Title:	cinmethylin_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375219
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_CONF182_octanol
O	2.105422	0.712619	-1.022097
O	-0.385595	-0.167568	0.403817
C	2.763528	1.072113	0.194095
C	1.777766	-0.637205	-0.696647
C	0.976891	-0.469318	0.617646
C	1.682729	0.748733	1.239182
C	3.858659	-0.006171	0.298636
C	3.149284	-1.223947	-0.319025
C	3.276514	2.503704	0.142089
C	1.087327	-1.322785	-1.846849
C	2.191658	3.528680	-0.170856
C	3.994058	2.862102	1.440256
C	-1.246913	-1.271456	0.495266
C	-2.644573	-0.888769	0.096693
C	-3.666308	-1.842522	0.225295
C	-2.945289	0.373727	-0.401874
C	-4.960889	-1.496007	-0.145020
C	-3.373513	-3.215117	0.755321
C	-4.244470	0.702879	-0.768732
C	-5.257183	-0.232452	-0.639145
H	1.064963	-1.363215	1.245968
H	0.969558	1.569546	1.341979
H	2.092298	0.541925	2.227816
H	4.182049	-0.172502	1.326393
H	4.739587	0.282516	-0.279450
H	3.665824	-1.575444	-1.214109
H	3.065304	-2.072699	0.361343
H	4.015059	2.539905	-0.667900
H	0.890430	-2.368094	-1.605917
H	0.140059	-0.848452	-2.105582
H	1.723312	-1.308842	-2.733635
H	2.635304	4.520115	-0.283943
H	1.663068	3.304287	-1.097790
H	1.451242	3.598772	0.628988
H	4.818443	2.181828	1.658759
H	3.312801	2.845181	2.294060
H	4.413339	3.867856	1.380812
H	-1.250606	-1.663983	1.523498
H	-0.909263	-2.101675	-0.139857
H	-2.166703	1.116479	-0.510083
H	-5.751894	-2.230177	-0.043643
H	-2.629268	-3.736142	0.148382
H	-2.980485	-3.182317	1.774506
H	-4.271630	-3.831277	0.771239
H	-4.458272	1.691461	-1.155106
H	-6.273181	0.014721	-0.919935

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	C3	1.428798
O1	C4	1.426640
O2	C13	1.403139
O2	C5	1.411788
C3	C9	1.521615
C3	C6	1.537826
C3	C7	1.540434
C4	C10	1.506549
C4	C8	1.538807
C4	C5	1.548210
C5	H21	1.096174
C5	C6	1.538884
C6	H23	1.089914
C6	H22	1.092206
C7	H25	1.092501
C7	H24	1.090198
C7	C8	1.538732
C8	H26	1.091576
C8	H27	1.091024
C9	H28	1.096741
C9	C11	1.524934
C9	C12	1.525961
C10	H31	1.091357
C10	H29	1.090636
C10	H30	1.090528
C11	H34	1.092190
C11	H32	1.092041
C11	H33	1.090397
C12	H37	1.091270
C12	H36	1.092419
C12	H35	1.090929
C13	C14	1.502918
C13	H38	1.100614
C13	H39	1.098477
C14	C16	1.390286
C14	C15	1.403612
C15	C18	1.500224
C15	C17	1.390376
C16	H40	1.081474
C16	C19	1.389531
C17	H41	1.083961
C17	C20	1.388712
C18	H43	1.092833
C18	H44	1.089275
C18	H42	1.092585
C19	H45	1.082724
C19	C20	1.384639
C20	H46	1.082677

Solvation input


CPCM Dielectric	-0.02094277Eh
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	-852.12330199	Eh
Nuclear Repulsion	1629.04032755	Eh
Electronic Energy	-2481.16362954	Eh
One Electron Energy	-4392.59666713	Eh
Two Electron Energy	1911.43303759	Eh
Potential Energy	-1700.16612515	Eh
Kinetic Energy	848.04282316	Eh
Virial Ratio	2.00481164
Dispersion correction	-0.022326165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41118	-12.69930	0.71187
y	1.47622	-2.77611	-1.29989
z	3.65103	-2.71699	0.93404
μ [Debye]			4.45280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12330199	Eh
Final Single Point Energy	-852.14562816
CPCM Dielectric	-0.02094277	Eh
Nuclear Repulsion	1629.04032755	Eh
Dispersion correction	-0.022326165	Eh

Report data

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