pretilachlor_CONF1340_octanol

Title:	pretilachlor_CONF1340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366424
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_CONF1340_octanol
Cl	-0.483520	-2.950376	1.545509
O	2.619035	-0.126456	-1.176131
O	1.642123	-0.859376	1.714342
N	0.399100	0.662611	0.595651
C	-0.861189	1.143403	0.123499
C	-1.416203	0.626889	-1.054558
C	-1.481252	2.186221	0.825879
C	1.569029	1.472053	0.258423
C	-0.814955	-0.525588	-1.816601
C	-0.949656	2.725255	2.128206
C	2.144967	1.190974	-1.113330
C	-2.600057	1.190078	-1.526363
C	-2.661900	2.717529	0.318326
C	0.556427	-0.457011	1.335983
C	-3.216404	2.230034	-0.853652
C	-1.732909	-1.744749	-1.869150
C	-1.710788	2.176760	3.331984
C	3.087540	-0.494516	-2.453296
C	-0.708942	-1.189293	1.752034
C	3.476128	-1.958510	-2.449132
C	2.323148	-2.903574	-2.144741
H	1.276590	2.522912	0.283346
H	2.330996	1.335216	1.025150
H	0.142426	-0.816696	-1.388663
H	-0.603716	-0.200095	-2.839690
H	0.111419	2.509021	2.249627
H	-1.039908	3.814039	2.118797
H	1.388273	1.378529	-1.888571
H	2.954871	1.914368	-1.287994
H	-3.038525	0.810962	-2.441947
H	-3.148260	3.528440	0.848191
H	-4.129126	2.662725	-1.243344
H	-1.242687	-2.564718	-2.396223
H	-2.665087	-1.529884	-2.393698
H	-1.988533	-2.103140	-0.871345
H	-1.624590	1.091620	3.401732
H	-2.772741	2.421658	3.278285
H	-1.319985	2.599505	4.258648
H	2.312304	-0.315050	-3.213310
H	3.953849	0.120679	-2.735691
H	-1.603342	-0.906485	1.206925
H	-0.880337	-1.003954	2.812686
H	3.887112	-2.185491	-3.436508
H	4.290683	-2.117424	-1.736447
H	2.642004	-3.943548	-2.230055
H	1.496161	-2.759227	-2.843932
H	1.934512	-2.767437	-1.134781

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	1.787423
O2	C11	1.401537
O2	C18	1.409296
O3	C14	1.218109
N4	C14	1.351442
N4	C8	1.462071
N4	C5	1.429131
C5	C7	1.401886
C5	C6	1.400945
C6	C9	1.506789
C6	C12	1.393303
C7	C13	1.390621
C7	C10	1.506389
C8	C11	1.514073
C8	H22	1.091076
C8	H23	1.089582
C9	H25	1.094202
C9	C16	1.527008
C9	H24	1.088326
C10	H27	1.092559
C10	C17	1.526188
C10	H26	1.089670
C11	H28	1.099437
C11	H29	1.099887
C12	C15	1.383449
C12	H30	1.083641
C13	H31	1.083919
C13	C15	1.385156
C14	C19	1.520031
C15	H32	1.082655
C16	H33	1.091088
C16	H34	1.090997
C16	H35	1.090597
C17	H38	1.090938
C17	H37	1.091147
C17	H36	1.090790
C18	C20	1.514694
C18	H40	1.099410
C18	H39	1.100373
C19	H41	1.084931
C19	H42	1.090280
C20	C21	1.521566
C20	H43	1.093316
C20	H44	1.093926
C21	H47	1.090683
C21	H46	1.092525
C21	H45	1.091097

Solvation input


CPCM Dielectric	-0.03322751Eh
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	-1328.99899202	Eh
Nuclear Repulsion	1998.88829919	Eh
Electronic Energy	-3327.88729122	Eh
One Electron Energy	-5789.62331922	Eh
Two Electron Energy	2461.73602800	Eh
Potential Energy	-2653.23289836	Eh
Kinetic Energy	1324.23390634	Eh
Virial Ratio	2.00359837
Dispersion correction	-0.028613319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26650	-4.67775	-1.41126
y	7.73598	-5.31263	2.42335
z	-13.62488	12.33934	-1.28554
μ [Debye]			7.84130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99899202	Eh
Final Single Point Energy	-1329.02760534
CPCM Dielectric	-0.03322751	Eh
Nuclear Repulsion	1998.88829919	Eh
Dispersion correction	-0.028613319	Eh

Report data

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