pretilachlor_CONF1590_octanol

Title:	pretilachlor_CONF1590_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366400
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_CONF1590_octanol
Cl	-2.001949	-3.206449	2.342407
O	2.928445	0.014704	-1.298334
O	0.568818	-2.027678	1.739915
N	-0.080615	-0.177884	0.634958
C	-1.125491	0.704590	0.226149
C	-1.686434	0.568205	-1.049611
C	-1.551254	1.708196	1.106206
C	1.306893	0.233414	0.431175
C	-1.234227	-0.477154	-2.031633
C	-0.945339	1.905285	2.469707
C	2.121475	-0.739539	-0.425412
C	-2.688308	1.456527	-1.430123
C	-2.556050	2.574593	0.686291
C	-0.324465	-1.316076	1.320330
C	-3.121768	2.452609	-0.571782
C	-0.263224	0.087103	-3.066059
C	0.075604	3.040323	2.486986
C	3.648309	-0.790914	-2.203134
C	-1.796817	-1.642319	1.526194
C	4.346061	0.082531	-3.224079
C	5.352575	1.053811	-2.625118
H	1.272901	1.196699	-0.075919
H	1.789036	0.399534	1.397855
H	-2.110128	-0.875896	-2.548417
H	-0.772620	-1.320914	-1.518394
H	-1.743898	2.135805	3.178599
H	-0.473617	0.990496	2.830068
H	2.741479	-1.391226	0.201366
H	1.448832	-1.391983	-0.998070
H	-3.137288	1.357739	-2.411698
H	-2.901417	3.350575	1.359690
H	-3.906310	3.131447	-0.881409
H	-0.730340	0.879898	-3.652408
H	0.056354	-0.692219	-3.759352
H	0.629350	0.504334	-2.599785
H	-0.381422	3.987530	2.196593
H	0.902628	2.848276	1.802608
H	0.494044	3.167297	3.486323
H	4.384102	-1.409920	-1.668608
H	2.967149	-1.484366	-2.716933
H	-2.325422	-1.688689	0.574764
H	-2.278944	-0.879539	2.137630
H	4.851600	-0.585064	-3.926702
H	3.597473	0.627394	-3.806665
H	4.876208	1.783678	-1.969818
H	5.870403	1.609425	-3.408049
H	6.111127	0.528644	-2.040639

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	1.776172
O2	C11	1.407862
O2	C18	1.409215
O3	C14	1.216710
N4	C8	1.461462
N4	C5	1.427463
N4	C14	1.350807
C5	C6	1.400293
C5	C7	1.401071
C6	C9	1.503873
C6	C12	1.391997
C7	C10	1.505029
C7	C13	1.391613
C8	H22	1.089136
C8	H23	1.092945
C8	C11	1.530987
C9	C16	1.526850
C9	H25	1.090150
C9	H24	1.092366
C10	H27	1.090514
C10	H26	1.092412
C10	C17	1.526740
C11	H28	1.096336
C11	H29	1.098212
C12	C15	1.384491
C12	H30	1.083896
C13	C15	1.384798
C13	H31	1.083925
C14	C19	1.522050
C15	H32	1.082680
C16	H33	1.091112
C16	H34	1.090930
C16	H35	1.090037
C17	H37	1.090515
C17	H38	1.090820
C17	H36	1.091055
C18	H39	1.100126
C18	C20	1.513966
C18	H40	1.099474
C19	H42	1.090015
C19	H41	1.089400
C20	H43	1.093129
C20	C21	1.521581
C20	H44	1.093922
C21	H45	1.090435
C21	H46	1.090795
C21	H47	1.092162

Solvation input


CPCM Dielectric	-0.02767771Eh
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	-1328.99822269	Eh
Nuclear Repulsion	1924.62671588	Eh
Electronic Energy	-3253.62493858	Eh
One Electron Energy	-5640.20142298	Eh
Two Electron Energy	2386.57648441	Eh
Potential Energy	-2653.24440963	Eh
Kinetic Energy	1324.24618694	Eh
Virial Ratio	2.00358848
Dispersion correction	-0.025967694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.66179	-23.45223	-0.79044
y	20.05368	-18.32930	1.72438
z	-21.04553	19.67119	-1.37434
μ [Debye]			5.95405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99822269	Eh
Final Single Point Energy	-1329.02419039
CPCM Dielectric	-0.02767771	Eh
Nuclear Repulsion	1924.62671588	Eh
Dispersion correction	-0.025967694	Eh

Report data

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