pretilachlor_CONF895_octanol

Title:	pretilachlor_CONF895_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366292
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_CONF895_octanol
Cl	-1.974196	-2.699024	1.464964
O	3.045609	-0.056933	-1.315001
O	0.905815	-1.347412	2.213812
N	0.001573	0.073212	0.713967
C	-1.129510	0.819542	0.258464
C	-1.863683	0.366647	-0.843429
C	-1.451933	2.016451	0.911048
C	1.317117	0.445806	0.195906
C	-1.484998	-0.854971	-1.635073
C	-0.676947	2.542890	2.091563
C	2.058230	-0.674932	-0.525377
C	-2.965073	1.114657	-1.252510
C	-2.554004	2.737642	0.462265
C	-0.077944	-0.810729	1.730987
C	-3.312621	2.288147	-0.605555
C	-0.737045	-0.488880	-2.914884
C	-1.399549	2.327151	3.418320
C	3.949376	-0.970833	-1.893580
C	-1.457430	-1.170742	2.252593
C	4.961130	-0.217426	-2.733187
C	5.988963	-1.157851	-3.344141
H	1.154225	1.261033	-0.508096
H	1.938236	0.840426	1.004870
H	-2.392287	-1.403942	-1.896658
H	-0.879615	-1.536083	-1.038957
H	0.316416	2.098140	2.145627
H	-0.518796	3.614440	1.948215
H	2.513995	-1.366798	0.190952
H	1.367071	-1.260171	-1.145584
H	-3.554443	0.768478	-2.093673
H	-2.817058	3.665096	0.957673
H	-4.171549	2.856852	-0.938585
H	-0.459933	-1.386704	-3.469346
H	0.178312	0.066171	-2.704118
H	-1.351894	0.129104	-3.571059
H	-2.387219	2.790324	3.415885
H	-0.829869	2.766848	4.238018
H	-1.531412	1.268507	3.642927
H	4.464630	-1.546438	-1.110578
H	3.413902	-1.700082	-2.519202
H	-2.230861	-0.433022	2.065687
H	-1.391820	-1.361784	3.321131
H	4.442731	0.330310	-3.524934
H	5.465739	0.526673	-2.110713
H	6.706658	-0.611644	-3.956766
H	5.518110	-1.906882	-3.983557
H	6.552917	-1.688312	-2.574635

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	1.795286
O2	C11	1.407248
O2	C18	1.409525
O3	C14	1.220217
N4	C8	1.462146
N4	C14	1.349816
N4	C5	1.429629
C5	C7	1.400862
C5	C6	1.399390
C6	C9	1.504145
C6	C12	1.392812
C7	C13	1.391432
C7	C10	1.507102
C8	C11	1.524976
C8	H22	1.089379
C8	H23	1.093589
C9	H25	1.088924
C9	C16	1.526883
C9	H24	1.092231
C10	H27	1.092602
C10	C17	1.526100
C10	H26	1.089723
C11	H29	1.097662
C11	H28	1.095229
C12	C15	1.384348
C12	H30	1.083860
C13	H31	1.083881
C13	C15	1.384841
C14	C19	1.518112
C15	H32	1.082632
C16	H35	1.091105
C16	H34	1.091046
C16	H33	1.091012
C17	H37	1.090767
C17	H36	1.090884
C17	H38	1.090212
C18	H39	1.099955
C18	H40	1.099972
C18	C20	1.515324
C19	H42	1.087463
C19	H41	1.085062
C20	H44	1.093521
C20	H43	1.093442
C20	C21	1.521218
C21	H46	1.091606
C21	H47	1.091592
C21	H45	1.090292

Solvation input


CPCM Dielectric	-0.02598495Eh
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	-1328.99720585	Eh
Nuclear Repulsion	1924.68297315	Eh
Electronic Energy	-3253.68017900	Eh
One Electron Energy	-5640.52439815	Eh
Two Electron Energy	2386.84421915	Eh
Potential Energy	-2653.23854588	Eh
Kinetic Energy	1324.24134003	Eh
Virial Ratio	2.00359139
Dispersion correction	-0.025828228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.80453	-21.64319	-0.83866
y	10.73751	-9.35677	1.38074
z	-15.93867	15.23153	-0.70715
μ [Debye]			4.48240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99720585	Eh
Final Single Point Energy	-1329.02303407
CPCM Dielectric	-0.02598495	Eh
Nuclear Repulsion	1924.68297315	Eh
Dispersion correction	-0.025828228	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License