pretilachlor_CONF1069_octanol

Title:	pretilachlor_CONF1069_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366443
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1069_octanol
Cl	-1.636391	-1.055763	2.974990
O	2.651836	-0.392167	-1.086143
O	1.620919	-1.374022	1.760030
N	0.394434	0.197593	0.689576
C	-0.855268	0.650853	0.171149
C	-1.373093	0.093450	-1.005062
C	-1.517188	1.691839	0.844597
C	1.554360	1.056658	0.475526
C	-0.701514	-1.031737	-1.751353
C	-0.955570	2.295379	2.107497
C	2.183124	0.915482	-0.894030
C	-2.582563	0.587465	-1.490534
C	-2.707978	2.167680	0.308826
C	0.543751	-0.970586	1.356070
C	-3.239849	1.619234	-0.847711
C	-0.427001	-0.710733	-3.217121
C	-1.998206	2.737888	3.125294
C	3.281489	-0.575108	-2.333827
C	-0.708376	-1.787416	1.628054
C	3.580116	-2.045001	-2.541585
C	4.298773	-2.283030	-3.860500
H	1.241670	2.095825	0.583008
H	2.288824	0.865830	1.256660
H	-1.340334	-1.918636	-1.696168
H	0.237019	-1.307479	-1.275937
H	-0.283840	1.583656	2.587034
H	-0.332745	3.156693	1.843174
H	1.457199	1.190820	-1.671936
H	3.002474	1.646260	-0.958050
H	-3.012522	0.157771	-2.387285
H	-3.238371	2.972274	0.801379
H	-4.173379	1.997538	-1.244797
H	0.098110	-1.539708	-3.693293
H	0.192298	0.180676	-3.321761
H	-1.344807	-0.542787	-3.781440
H	-2.599081	3.577246	2.775433
H	-1.505548	3.060505	4.043063
H	-2.676560	1.923544	3.382324
H	2.640808	-0.207166	-3.147882
H	4.213114	0.008435	-2.379876
H	-0.408855	-2.783318	1.944232
H	-1.375898	-1.876122	0.775235
H	4.192390	-2.414009	-1.714136
H	2.644981	-2.611857	-2.520746
H	5.257270	-1.761491	-3.893240
H	3.705410	-1.934626	-4.708186
H	4.498269	-3.343422	-4.015616

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.791861
O2	C18	1.409484
O2	C11	1.402335
O3	C14	1.219112
N4	C8	1.459191
N4	C14	1.353201
N4	C5	1.426873
C5	C7	1.405462
C5	C6	1.400826
C6	C12	1.393754
C6	C9	1.507984
C7	C13	1.389768
C7	C10	1.508175
C8	C11	1.513591
C8	H23	1.089047
C8	H22	1.090502
C9	H24	1.094407
C9	C16	1.525410
C9	H25	1.087611
C10	H26	1.089829
C10	H27	1.095281
C10	C17	1.522766
C11	H29	1.099759
C11	H28	1.099052
C12	H30	1.083358
C12	C15	1.381953
C13	H31	1.082265
C13	C15	1.386094
C14	C19	1.519542
C15	H32	1.082714
C16	H35	1.090426
C16	H33	1.090725
C16	H34	1.090454
C17	H37	1.090456
C17	H36	1.089943
C17	H38	1.090589
C18	H39	1.099336
C18	H40	1.100258
C18	C20	1.514241
C19	H41	1.086969
C19	H42	1.086625
C20	H43	1.093489
C20	H44	1.093726
C20	C21	1.520744
C21	H45	1.091692
C21	H47	1.090088
C21	H46	1.091804

Solvation input


CPCM Dielectric	-0.02972499Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99801199	Eh
Nuclear Repulsion	1979.74438643	Eh
Electronic Energy	-3308.74239841	Eh
One Electron Energy	-5751.29331931	Eh
Two Electron Energy	2442.55092090	Eh
Potential Energy	-2653.25349484	Eh
Kinetic Energy	1324.25548286	Eh
Virial Ratio	2.00358128
Dispersion correction	-0.027375478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08437	-14.83013	-0.74576
y	4.00609	-2.77307	1.23303
z	-25.61399	23.60501	-2.00898
μ [Debye]			6.28421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99801199	Eh
Final Single Point Energy	-1329.02538746
CPCM Dielectric	-0.02972499	Eh
Nuclear Repulsion	1979.74438643	Eh
Dispersion correction	-0.027375478	Eh

Report data

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