pretilachlor_CONF572_octanol

Title:	pretilachlor_CONF572_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366327
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_CONF572_octanol
Cl	-2.664899	-2.142885	1.680528
O	2.594759	0.262427	-1.052438
O	0.485267	-2.942571	0.893284
N	0.013673	-0.940992	-0.058407
C	-0.767636	0.255911	-0.058303
C	-1.957525	0.288708	-0.798125
C	-0.322622	1.380376	0.654496
C	0.784595	-1.274432	-1.258242
C	-2.466305	-0.876341	-1.605855
C	0.943519	1.398241	1.475718
C	1.524367	-0.113010	-1.877863
C	-2.702906	1.464079	-0.806263
C	-1.099257	2.535607	0.612237
C	-0.097154	-1.870340	0.919527
C	-2.280190	2.581389	-0.108285
C	-2.302317	-0.654386	-3.107870
C	0.716417	1.738905	2.946137
C	3.271692	1.412643	-1.505673
C	-1.019086	-1.556810	2.083733
C	4.447702	1.699884	-0.595762
C	5.491163	0.592562	-0.575952
H	1.499348	-2.053366	-0.999371
H	0.124264	-1.698981	-2.018511
H	-3.526929	-1.014693	-1.384015
H	-1.979809	-1.806248	-1.314320
H	1.464041	0.446108	1.404594
H	1.619415	2.143903	1.048235
H	1.886655	-0.447701	-2.860233
H	0.852153	0.734531	-2.067922
H	-3.631820	1.496133	-1.364001
H	-0.771945	3.415385	1.153309
H	-2.872200	3.487737	-0.122872
H	-2.870034	0.213685	-3.445954
H	-2.660757	-1.520209	-3.666289
H	-1.259353	-0.491001	-3.384006
H	0.269045	2.724622	3.076879
H	1.666732	1.740832	3.481642
H	0.066348	1.013219	3.436920
H	3.626730	1.268324	-2.537254
H	2.589152	2.274145	-1.524854
H	-1.103927	-0.505034	2.333169
H	-0.679626	-2.106399	2.958286
H	4.904844	2.631421	-0.938971
H	4.085735	1.893450	0.418436
H	5.885942	0.402264	-1.576286
H	5.083150	-0.345104	-0.197432
H	6.334291	0.861187	0.061717

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	1.792975
O2	C11	1.402861
O2	C18	1.409488
O3	C14	1.220484
N4	C14	1.353634
N4	C5	1.429343
N4	C8	1.464618
C5	C7	1.403760
C5	C6	1.401516
C6	C12	1.391818
C6	C9	1.506195
C7	C13	1.392662
C7	C10	1.509251
C8	H23	1.092835
C8	C11	1.509998
C8	H22	1.088404
C9	C16	1.527156
C9	H25	1.089219
C9	H24	1.092372
C10	H27	1.093430
C10	C17	1.526355
C10	H26	1.087455
C11	H28	1.099237
C11	H29	1.098326
C12	C15	1.383562
C12	H30	1.083965
C13	C15	1.384143
C13	H31	1.083467
C14	C19	1.517773
C15	H32	1.082661
C16	H35	1.091201
C16	H34	1.090853
C16	H33	1.090940
C17	H36	1.090355
C17	H37	1.090811
C17	H38	1.090907
C18	H39	1.100472
C18	H40	1.099279
C18	C20	1.514412
C19	H42	1.087255
C19	H41	1.084274
C20	H44	1.094114
C20	H43	1.092947
C20	C21	1.521632
C21	H47	1.090709
C21	H46	1.090399
C21	H45	1.092123

Solvation input


CPCM Dielectric	-0.02697669Eh
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	-1328.99632568	Eh
Nuclear Repulsion	1990.43524933	Eh
Electronic Energy	-3319.43157501	Eh
One Electron Energy	-5772.26181375	Eh
Two Electron Energy	2452.83023874	Eh
Potential Energy	-2653.24104729	Eh
Kinetic Energy	1324.24472160	Eh
Virial Ratio	2.00358816
Dispersion correction	-0.027986909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82044	-22.81175	0.00869
y	17.34495	-14.85568	2.48927
z	-11.87391	10.89910	-0.97481
μ [Debye]			6.79512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99632568	Eh
Final Single Point Energy	-1329.02431259
CPCM Dielectric	-0.02697669	Eh
Nuclear Repulsion	1990.43524933	Eh
Dispersion correction	-0.027986909	Eh

Report data

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