pretilachlor_CONF251_octanol

Title:	pretilachlor_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366369
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_CONF251_octanol
Cl	-3.134582	-2.228461	0.611477
O	2.209565	0.043379	-1.233746
O	-0.165547	-3.330156	1.578472
N	0.214470	-1.284610	0.702351
C	-0.275418	0.012243	0.359293
C	-0.859439	0.201606	-0.902091
C	-0.148064	1.058059	1.280086
C	1.548294	-1.712275	0.265223
C	-0.942369	-0.923542	-1.902277
C	0.452844	0.862783	2.650273
C	2.507806	-0.577477	-0.010118
C	-1.323834	1.472474	-1.220704
C	-0.632568	2.314306	0.918865
C	-0.542516	-2.188909	1.360390
C	-1.212672	2.520003	-0.318788
C	-2.070791	-0.808358	-2.916423
C	1.509828	1.899676	3.015374
C	2.746032	1.339783	-1.354704
C	-1.915511	-1.752548	1.838314
C	2.387219	1.912621	-2.710061
C	2.936867	3.320763	-2.878728
H	1.984910	-2.318437	1.059184
H	1.470441	-2.354537	-0.617291
H	-1.042283	-1.875483	-1.381137
H	0.011319	-0.982209	-2.434778
H	-0.350767	0.897205	3.393096
H	0.890483	-0.131616	2.734968
H	2.493700	0.141877	0.818222
H	3.520686	-1.002164	-0.031137
H	-1.780764	1.656882	-2.184072
H	-0.563260	3.138561	1.618004
H	-1.584890	3.501316	-0.585049
H	-2.109480	-1.708215	-3.531110
H	-1.941213	0.034033	-3.596361
H	-3.040747	-0.700408	-2.428880
H	1.937695	1.674397	3.992920
H	1.102022	2.909170	3.067419
H	2.325822	1.908564	2.290937
H	2.352339	1.988398	-0.557741
H	3.839636	1.321109	-1.236310
H	-2.024959	-0.686454	2.010601
H	-2.150054	-2.288283	2.755368
H	2.781883	1.263286	-3.496367
H	1.299529	1.924927	-2.823492
H	2.686344	3.726403	-3.859230
H	4.024347	3.340877	-2.785117
H	2.528666	4.001567	-2.129287

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	1.793811
O2	C18	1.408223
O2	C11	1.404164
O3	C14	1.221520
N4	C8	1.467333
N4	C14	1.350481
N4	C5	1.428113
C5	C7	1.399218
C5	C6	1.402864
C6	C12	1.390066
C6	C9	1.507716
C7	C13	1.394052
C7	C10	1.508852
C8	C11	1.511371
C8	H22	1.090156
C8	H23	1.094254
C9	H24	1.089845
C9	C16	1.521544
C9	H25	1.093856
C10	H27	1.089739
C10	C17	1.525012
C10	H26	1.094880
C11	H28	1.097186
C11	H29	1.098511
C12	C15	1.386768
C12	H30	1.082067
C13	C15	1.382251
C13	H31	1.083049
C14	C19	1.517873
C15	H32	1.082782
C16	H35	1.090947
C16	H33	1.090449
C16	H34	1.090288
C17	H36	1.090604
C17	H37	1.089997
C17	H38	1.091208
C18	H39	1.100384
C18	C20	1.514557
C18	H40	1.100153
C19	H41	1.085458
C19	H42	1.087663
C20	H44	1.093658
C20	C21	1.520995
C20	H43	1.093468
C21	H47	1.091689
C21	H45	1.090270
C21	H46	1.091687

Solvation input


CPCM Dielectric	-0.02662611Eh
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	-1328.99443651	Eh
Nuclear Repulsion	2015.41529148	Eh
Electronic Energy	-3344.40972799	Eh
One Electron Energy	-5822.25367626	Eh
Two Electron Energy	2477.84394827	Eh
Potential Energy	-2653.23936545	Eh
Kinetic Energy	1324.24492894	Eh
Virial Ratio	2.00358658
Dispersion correction	-0.029264934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23338	-21.17378	1.05960
y	22.78618	-20.30728	2.47890
z	-9.88794	10.21549	0.32755
μ [Debye]			6.90275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99443651	Eh
Final Single Point Energy	-1329.02370144
CPCM Dielectric	-0.02662611	Eh
Nuclear Repulsion	2015.41529148	Eh
Dispersion correction	-0.029264934	Eh

Report data

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