pretilachlor_CONF1377_gas

Title:	pretilachlor_CONF1377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366652
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_CONF1377_gas
Cl	-1.443570	-3.267971	2.333672
O	2.874458	0.435462	-1.631577
O	0.327730	-2.543565	0.168665
N	-0.360602	-0.432831	-0.229095
C	-1.362069	0.568404	-0.068650
C	-2.535903	0.492511	-0.829890
C	-1.151519	1.621347	0.829669
C	0.656356	-0.247877	-1.258397
C	-2.775086	-0.589617	-1.849062
C	0.111165	1.760330	1.634859
C	2.090350	-0.313796	-0.739283
C	-3.501609	1.479329	-0.664223
C	-2.141222	2.589811	0.961995
C	-0.434785	-1.638463	0.404430
C	-3.309503	2.522081	0.224446
C	-2.439710	-0.126643	-3.265866
C	1.114513	2.714365	0.987819
C	4.258556	0.256776	-1.489252
C	-1.550635	-1.748180	1.440183
C	4.849763	0.893359	-0.239081
C	6.363438	0.736987	-0.201627
H	0.516832	-0.974896	-2.063145
H	0.493303	0.742455	-1.683810
H	-3.826454	-0.884797	-1.810045
H	-2.201215	-1.488845	-1.622273
H	-0.145506	2.136959	2.627914
H	0.579072	0.787679	1.791679
H	2.130586	0.093996	0.279217
H	2.435309	-1.351880	-0.684645
H	-4.417700	1.424083	-1.240521
H	-1.992535	3.403903	1.661626
H	-4.072865	3.279309	0.346234
H	-3.037909	0.739009	-3.550750
H	-2.633088	-0.919863	-3.988049
H	-1.391194	0.156144	-3.355362
H	2.007195	2.811875	1.606311
H	0.684907	3.708713	0.863768
H	1.432585	2.369908	0.004161
H	4.514403	-0.813670	-1.509708
H	4.714446	0.708332	-2.374279
H	-2.527938	-1.700588	0.958734
H	-1.506021	-0.923028	2.151149
H	4.579542	1.952558	-0.215034
H	4.418654	0.441574	0.658505
H	6.786803	1.192884	0.692402
H	6.834932	1.208667	-1.065205
H	6.655900	-0.314291	-0.201694

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	1.766225
O2	C11	1.404422
O2	C18	1.402823
O3	C14	1.206741
N4	C14	1.363967
N4	C5	1.425184
N4	C8	1.458723
C5	C6	1.401118
C5	C7	1.399999
C6	C12	1.390627
C6	C9	1.505630
C7	C10	1.504001
C7	C13	1.391023
C8	C11	1.526487
C8	H22	1.093455
C8	H23	1.090101
C9	H24	1.092716
C9	C16	1.527794
C9	H25	1.090583
C10	C17	1.528251
C10	H27	1.090678
C10	H26	1.092652
C11	H29	1.095263
C11	H28	1.097841
C12	C15	1.383463
C12	H30	1.083695
C13	C15	1.383274
C13	H31	1.083668
C14	C19	1.526415
C15	H32	1.082104
C16	H35	1.089662
C16	H34	1.090019
C16	H33	1.090117
C17	H38	1.089680
C17	H36	1.090377
C17	H37	1.090265
C18	H40	1.093166
C18	H39	1.100786
C18	C20	1.522397
C19	H42	1.090110
C19	H41	1.090495
C20	C21	1.522192
C20	H43	1.093389
C20	H44	1.093447
C21	H46	1.091126
C21	H45	1.089205
C21	H47	1.091201

Total SCF energy

	Value	Units
Total Energy	-1328.97084207	Eh
Nuclear Repulsion	1921.29576014	Eh
Electronic Energy	-3250.26660221	Eh
One Electron Energy	-5633.46102416	Eh
Two Electron Energy	2383.19442195	Eh
Potential Energy	-2653.27552159	Eh
Kinetic Energy	1324.30467952	Eh
Virial Ratio	2.00352348
Dispersion correction	-0.025896979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07832	-22.43564	-0.35731
y	21.47990	-19.83288	1.64703
z	-13.76804	13.53092	-0.23712
μ [Debye]			4.32598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97084207	Eh
Final Single Point Energy	-1328.99673905
Nuclear Repulsion	1921.29576014	Eh
Dispersion correction	-0.025896979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License