pretilachlor_CONF1154_octanol

Title:	pretilachlor_CONF1154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366433
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_CONF1154_octanol
Cl	-2.573090	-2.295613	1.353094
O	2.797870	-0.001010	-0.895821
O	0.634165	-2.928546	0.486993
N	0.002953	-0.906134	-0.319732
C	-0.782167	0.281816	-0.198884
C	-1.958104	0.388598	-0.960370
C	-0.334556	1.337171	0.609078
C	0.760732	-1.071079	-1.559508
C	-2.451005	-0.742294	-1.829912
C	0.907655	1.266248	1.463568
C	1.756932	0.030699	-1.835645
C	-2.666155	1.585217	-0.911666
C	-1.080754	2.513531	0.626997
C	-0.015948	-1.901986	0.595689
C	-2.229833	2.642193	-0.130323
C	-3.965923	-0.885908	-1.894717
C	0.650460	1.560510	2.939086
C	3.710833	1.058578	-1.069998
C	-0.930280	-1.727870	1.795065
C	4.771668	1.010270	0.008993
C	5.778449	2.137657	-0.163155
H	1.269230	-2.032212	-1.528174
H	0.069996	-1.106799	-2.404650
H	-2.030015	-1.685878	-1.484065
H	-2.068282	-0.600230	-2.846069
H	1.389008	0.295278	1.373794
H	1.630909	1.993833	1.083559
H	2.140927	-0.127246	-2.853826
H	1.260012	1.010975	-1.841629
H	-3.572154	1.699170	-1.492298
H	-0.747374	3.345703	1.235200
H	-2.790467	3.568175	-0.111637
H	-4.227873	-1.787081	-2.450247
H	-4.446849	-0.049833	-2.402430
H	-4.403228	-0.971679	-0.899406
H	1.576673	1.464612	3.507404
H	-0.072918	0.867763	3.372060
H	0.275605	2.571469	3.100260
H	4.183958	0.997239	-2.061607
H	3.186677	2.025361	-1.033629
H	-1.028187	-0.707988	2.151480
H	-0.571453	-2.356777	2.605866
H	4.297329	1.083780	0.991750
H	5.285365	0.045740	-0.024070
H	6.301587	2.064492	-1.118416
H	6.532413	2.117592	0.624170
H	5.294257	3.115546	-0.126642

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	1.793459
O2	C18	1.409456
O2	C11	1.402792
O3	C14	1.219954
N4	C14	1.352802
N4	C5	1.429071
N4	C8	1.462354
C5	C6	1.405024
C5	C7	1.402474
C6	C12	1.391260
C6	C9	1.509295
C7	C13	1.393182
C7	C10	1.509394
C8	H23	1.092088
C8	H22	1.087809
C8	C11	1.510821
C9	H25	1.095095
C9	C16	1.523089
C9	H24	1.089584
C10	H27	1.094022
C10	C17	1.526399
C10	H26	1.087448
C11	H28	1.099587
C11	H29	1.099048
C12	C15	1.384945
C12	H30	1.082106
C13	C15	1.382198
C13	H31	1.083311
C14	C19	1.518164
C15	H32	1.082637
C16	H35	1.090521
C16	H33	1.090571
C16	H34	1.089993
C17	H38	1.090198
C17	H36	1.090895
C17	H37	1.091165
C18	H40	1.100332
C18	C20	1.513911
C18	H39	1.100408
C19	H42	1.087051
C19	H41	1.084793
C20	H44	1.093296
C20	H43	1.093715
C20	C21	1.521264
C21	H46	1.090296
C21	H45	1.091581
C21	H47	1.091807

Solvation input


CPCM Dielectric	-0.02768833Eh
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	-1328.99628747	Eh
Nuclear Repulsion	1975.03933404	Eh
Electronic Energy	-3304.03562151	Eh
One Electron Energy	-5741.52546137	Eh
Two Electron Energy	2437.48983986	Eh
Potential Energy	-2653.23909714	Eh
Kinetic Energy	1324.24280968	Eh
Virial Ratio	2.00358958
Dispersion correction	-0.027034624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.65954	-20.59068	0.06885
y	19.57803	-17.02335	2.55468
z	-6.32365	5.61545	-0.70820
μ [Debye]			6.74064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99628747	Eh
Final Single Point Energy	-1329.02332209
CPCM Dielectric	-0.02768833	Eh
Nuclear Repulsion	1975.03933404	Eh
Dispersion correction	-0.027034624	Eh

Report data

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