pretilachlor_CONF95_octanol

Title:	pretilachlor_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366290
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_CONF95_octanol
Cl	-1.910748	-2.500151	1.634531
O	2.569122	0.799659	-1.106973
O	1.022875	-2.459243	0.032958
N	0.025153	-0.472326	-0.365899
C	-1.029291	0.439006	-0.037173
C	-2.305227	0.201809	-0.568765
C	-0.780733	1.545901	0.784688
C	0.590494	-0.400035	-1.716775
C	-2.621989	-0.962743	-1.469693
C	0.563444	1.844969	1.392987
C	2.102731	-0.324599	-1.806193
C	-3.329077	1.092923	-0.263464
C	-1.837748	2.406744	1.070227
C	0.292973	-1.552310	0.400241
C	-3.101399	2.188660	0.550720
C	-2.810348	-0.538843	-2.924200
C	1.178465	3.131718	0.849442
C	3.972775	0.949205	-1.112416
C	-0.352560	-1.624663	1.772236
C	4.723120	-0.082306	-0.281388
C	4.229861	-0.184445	1.153603
H	0.267757	-1.261905	-2.308124
H	0.163313	0.484516	-2.187065
H	-3.542964	-1.432297	-1.116851
H	-1.854866	-1.733982	-1.411785
H	0.442964	1.939408	2.475584
H	1.253273	1.018629	1.235006
H	2.559049	-1.247997	-1.443319
H	2.350498	-0.249469	-2.875455
H	-4.321438	0.913884	-0.661010
H	-1.664634	3.257900	1.718384
H	-3.910986	2.866880	0.788760
H	-3.635836	0.166423	-3.030097
H	-3.034646	-1.404210	-3.549528
H	-1.915459	-0.061704	-3.325394
H	2.168652	3.294239	1.277977
H	0.569324	4.002690	1.094756
H	1.284843	3.097209	-0.234438
H	4.355421	0.943777	-2.142889
H	4.164134	1.946343	-0.707042
H	-0.555552	-0.662194	2.231691
H	0.291265	-2.204139	2.429697
H	4.689485	-1.066110	-0.757071
H	5.775964	0.214132	-0.291169
H	3.215887	-0.582549	1.210569
H	4.232783	0.789539	1.648333
H	4.866861	-0.849587	1.738281

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	1.792594
O2	C18	1.411607
O2	C11	1.403704
O3	C14	1.220730
N4	C14	1.350949
N4	C5	1.431935
N4	C8	1.466186
C5	C7	1.400876
C5	C6	1.402450
C6	C12	1.391245
C6	C9	1.506051
C7	C13	1.392790
C7	C10	1.505417
C8	C11	1.516755
C8	H22	1.093925
C8	H23	1.089076
C9	H24	1.092325
C9	H25	1.089330
C9	C16	1.526683
C10	C17	1.526242
C10	H26	1.093367
C10	H27	1.087961
C11	H29	1.100161
C11	H28	1.092047
C12	H30	1.083918
C12	C15	1.383970
C13	H31	1.083763
C13	C15	1.383569
C14	C19	1.517998
C15	H32	1.082625
C16	H35	1.090617
C16	H34	1.090965
C16	H33	1.090892
C17	H37	1.090791
C17	H36	1.091112
C17	H38	1.089634
C18	H40	1.093266
C18	H39	1.099237
C18	C20	1.522380
C19	H42	1.087455
C19	H41	1.085657
C20	H44	1.093824
C20	C21	1.520834
C20	H43	1.093287
C21	H46	1.092434
C21	H47	1.090886
C21	H45	1.090814

Solvation input


CPCM Dielectric	-0.02444580Eh
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	-1328.99488554	Eh
Nuclear Repulsion	2003.38012953	Eh
Electronic Energy	-3332.37501506	Eh
One Electron Energy	-5798.74898442	Eh
Two Electron Energy	2466.37396935	Eh
Potential Energy	-2653.23926660	Eh
Kinetic Energy	1324.24438107	Eh
Virial Ratio	2.00358733
Dispersion correction	-0.028987884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53955	-19.37417	0.16538
y	15.63352	-14.05936	1.57416
z	-9.96321	9.63514	-0.32808
μ [Debye]			4.10873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99488554	Eh
Final Single Point Energy	-1329.02387342
CPCM Dielectric	-0.0244458	Eh
Nuclear Repulsion	2003.38012953	Eh
Dispersion correction	-0.028987884	Eh

Report data

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