pretilachlor_CONF965_octanol

Title:	pretilachlor_CONF965_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366289
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_CONF965_octanol
Cl	-2.037682	-2.697360	1.292324
O	3.160118	-0.209427	-1.247377
O	0.935690	-1.518936	2.203014
N	0.077120	-0.042476	0.729481
C	-1.026837	0.763623	0.311172
C	-1.763585	0.400714	-0.821986
C	-1.318743	1.929851	1.031145
C	1.406306	0.309549	0.231279
C	-1.406781	-0.776741	-1.686479
C	-0.529044	2.367885	2.238276
C	2.113879	-0.809688	-0.523733
C	-2.839613	1.203174	-1.192707
C	-2.396817	2.707761	0.619959
C	-0.031720	-0.950264	1.723598
C	-3.160047	2.344235	-0.477064
C	-0.621045	-0.348883	-2.924276
C	-1.276925	2.155876	3.551348
C	4.027025	-1.147099	-1.845690
C	-1.424365	-1.291994	2.223567
C	5.048492	-0.423223	-2.697975
C	4.439933	0.339453	-3.865371
H	1.272556	1.153801	-0.444163
H	2.034827	0.655862	1.056737
H	-2.324703	-1.277573	-2.002023
H	-0.836165	-1.514581	-1.124791
H	0.434688	1.861674	2.286949
H	-0.303173	3.431744	2.131702
H	2.504691	-1.562160	0.169503
H	1.415347	-1.322368	-1.197611
H	-3.429919	0.927425	-2.058980
H	-2.637338	3.612161	1.166933
H	-3.999995	2.956409	-0.780192
H	-1.205340	0.326901	-3.550831
H	-0.354477	-1.215865	-3.530603
H	0.303579	0.166839	-2.660084
H	-0.683808	2.521075	4.390840
H	-1.488800	1.102112	3.734689
H	-2.227276	2.691384	3.561369
H	4.533559	-1.743396	-1.073710
H	3.458989	-1.853945	-2.468743
H	-2.156027	-0.496584	2.125877
H	-1.358480	-1.594255	3.265814
H	5.635976	0.252290	-2.069363
H	5.747744	-1.174519	-3.073989
H	5.215517	0.798761	-4.479647
H	3.775962	1.137167	-3.531102
H	3.861487	-0.323853	-4.511947

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	1.793997
O2	C18	1.410225
O2	C11	1.406624
O3	C14	1.220291
N4	C8	1.462485
N4	C14	1.350627
N4	C5	1.429510
C5	C6	1.399481
C5	C7	1.401306
C6	C9	1.503681
C6	C12	1.392556
C7	C13	1.391568
C7	C10	1.507536
C8	H22	1.089437
C8	H23	1.093779
C8	C11	1.524268
C9	H24	1.092237
C9	C16	1.527280
C9	H25	1.088808
C10	C17	1.525920
C10	H26	1.089678
C10	H27	1.092782
C11	H29	1.097679
C11	H28	1.095228
C12	H30	1.083941
C12	C15	1.384501
C13	H31	1.083960
C13	C15	1.384966
C14	C19	1.518621
C15	H32	1.082662
C16	H34	1.091031
C16	H33	1.091172
C16	H35	1.091190
C17	H36	1.090828
C17	H38	1.090888
C17	H37	1.090378
C18	C20	1.514523
C18	H40	1.100223
C18	H39	1.099136
C19	H42	1.087190
C19	H41	1.085150
C20	H44	1.093062
C20	C21	1.521457
C20	H43	1.093896
C21	H45	1.090793
C21	H46	1.090386
C21	H47	1.092078

Solvation input


CPCM Dielectric	-0.02543414Eh
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	-1328.99704728	Eh
Nuclear Repulsion	1940.10734849	Eh
Electronic Energy	-3269.10439577	Eh
One Electron Energy	-5671.43665372	Eh
Two Electron Energy	2402.33225796	Eh
Potential Energy	-2653.23974934	Eh
Kinetic Energy	1324.24270206	Eh
Virial Ratio	2.00359024
Dispersion correction	-0.026322595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.73267	-19.51061	-0.77794
y	13.18138	-11.82540	1.35598
z	-16.01256	15.38714	-0.62542
μ [Debye]			4.27976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99704728	Eh
Final Single Point Energy	-1329.02336987
CPCM Dielectric	-0.02543414	Eh
Nuclear Repulsion	1940.10734849	Eh
Dispersion correction	-0.026322595	Eh

Report data

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