pretilachlor_CONF69_octanol

Title:	pretilachlor_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366314
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_CONF69_octanol
Cl	-2.388281	-1.665620	2.542651
O	2.352220	-0.177637	-1.558589
O	0.089818	-3.199813	0.997921
N	0.284092	-0.997857	0.520719
C	-0.315467	0.243841	0.150234
C	-0.751161	0.440838	-1.167209
C	-0.410531	1.257180	1.116710
C	1.736500	-1.028794	0.667846
C	-0.690264	-0.619598	-2.238243
C	0.057549	1.046863	2.536096
C	2.503839	-1.220481	-0.629955
C	-1.272956	1.686966	-1.505382
C	-0.934151	2.487109	0.729439
C	-0.428860	-2.118563	0.769933
C	-1.358529	2.703549	-0.571104
C	-2.064798	-1.035627	-2.755992
C	-0.818089	1.699169	3.598190
C	3.023301	1.018387	-1.227294
C	-1.939743	-1.986494	0.833917
C	2.799430	2.041418	-2.322213
C	3.308246	1.610649	-3.689397
H	2.047890	-0.107260	1.161257
H	2.003625	-1.840962	1.343059
H	-0.158224	-1.503173	-1.889689
H	-0.107276	-0.229814	-3.076083
H	0.120613	-0.019297	2.751734
H	1.078891	1.430251	2.633369
H	3.562672	-1.362957	-0.369587
H	2.169475	-2.135563	-1.123988
H	-1.605542	1.864218	-2.521530
H	-1.011389	3.291265	1.449905
H	-1.757416	3.669047	-0.855676
H	-2.611690	-0.192761	-3.181127
H	-2.685004	-1.467855	-1.969538
H	-1.961411	-1.786095	-3.541109
H	-0.804718	2.787797	3.546057
H	-0.461739	1.424200	4.591569
H	-1.854867	1.370967	3.516294
H	2.664387	1.430043	-0.274924
H	4.099810	0.826490	-1.104904
H	-2.396202	-2.929625	0.543665
H	-2.360867	-1.183704	0.238592
H	1.734999	2.288797	-2.376578
H	3.307278	2.958767	-2.013103
H	4.370454	1.358713	-3.656339
H	3.185003	2.411274	-4.419988
H	2.773709	0.740140	-4.070598

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	1.795527
O2	C11	1.404590
O2	C18	1.410879
O3	C14	1.220699
N4	C8	1.460169
N4	C5	1.427776
N4	C14	1.351440
C5	C6	1.401532
C5	C7	1.403556
C6	C12	1.392647
C6	C9	1.508425
C7	C13	1.391719
C7	C10	1.509301
C8	H22	1.090708
C8	H23	1.089443
C8	C11	1.519816
C9	H24	1.088697
C9	C16	1.526594
C9	H25	1.092604
C10	H27	1.095257
C10	H26	1.089575
C10	C17	1.523249
C11	H28	1.099645
C11	H29	1.092357
C12	C15	1.383343
C12	H30	1.083784
C13	C15	1.385047
C13	H31	1.082453
C14	C19	1.517993
C15	H32	1.082718
C16	H35	1.091009
C16	H33	1.090987
C16	H34	1.090865
C17	H36	1.089958
C17	H37	1.090594
C17	H38	1.090565
C18	H39	1.097856
C18	H40	1.100307
C18	C20	1.515110
C19	H42	1.084541
C19	H41	1.087243
C20	H44	1.093155
C20	H43	1.094150
C20	C21	1.521068
C21	H47	1.090335
C21	H46	1.090849
C21	H45	1.092177

Solvation input


CPCM Dielectric	-0.02600817Eh
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	-1328.99535037	Eh
Nuclear Repulsion	2012.09141414	Eh
Electronic Energy	-3341.08676451	Eh
One Electron Energy	-5815.56822427	Eh
Two Electron Energy	2474.48145976	Eh
Potential Energy	-2653.23567766	Eh
Kinetic Energy	1324.24032729	Eh
Virial Ratio	2.00359076
Dispersion correction	-0.029142601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67307	-15.19694	0.47613
y	15.57838	-13.64635	1.93203
z	-17.56295	16.85548	-0.70747
μ [Debye]			5.36793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99535037	Eh
Final Single Point Energy	-1329.02449297
CPCM Dielectric	-0.02600817	Eh
Nuclear Repulsion	2012.09141414	Eh
Dispersion correction	-0.029142601	Eh

Report data

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