pretilachlor_CONF21_gas

Title:	pretilachlor_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366598
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_CONF21_gas
Cl	-2.132736	-1.491372	2.758164
O	2.214031	0.399279	-1.124558
O	-0.156928	-3.525840	0.804337
N	0.143534	-1.320870	0.346612
C	-0.443111	-0.029469	0.184369
C	-1.193692	0.243073	-0.967246
C	-0.287814	0.934496	1.185868
C	1.576669	-1.509473	0.159424
C	-1.377327	-0.751742	-2.086492
C	0.545754	0.714788	2.418071
C	2.139563	-0.995540	-1.147574
C	-1.821775	1.479072	-1.075208
C	-0.918512	2.163254	1.028879
C	-0.601947	-2.402092	0.725774
C	-1.690205	2.435401	-0.085515
C	-0.877712	-0.232631	-3.432522
C	1.861534	1.490891	2.358876
C	2.864674	0.956995	-2.234905
C	-2.055330	-2.146292	1.097131
C	2.887027	2.465250	-2.092669
C	1.497374	3.083643	-2.050400
H	2.129979	-1.049187	0.983026
H	1.762902	-2.579897	0.215122
H	-2.439767	-1.000374	-2.174927
H	-0.870598	-1.688967	-1.860350
H	-0.026934	1.038528	3.290221
H	0.738734	-0.345590	2.575204
H	3.142406	-1.434662	-1.266440
H	1.539342	-1.356930	-1.995412
H	-2.425542	1.693948	-1.948687
H	-0.815677	2.910244	1.807281
H	-2.188671	3.390891	-0.183123
H	-1.422789	0.653899	-3.755576
H	-0.995669	-0.991054	-4.206533
H	0.176611	0.037001	-3.380806
H	2.435152	1.235015	1.468706
H	2.475037	1.283828	3.235967
H	1.683030	2.566257	2.327804
H	3.891539	0.568477	-2.315022
H	2.350674	0.678875	-3.168564
H	-2.575177	-3.100140	1.094906
H	-2.571479	-1.445748	0.446739
H	3.444824	2.730969	-1.190686
H	3.455002	2.870351	-2.934458
H	0.928958	2.840727	-2.950411
H	1.555501	4.170011	-1.982255
H	0.925514	2.725150	-1.196608

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	1.787160
O2	C18	1.402588
O2	C11	1.396995
O3	C14	1.211208
N4	C14	1.366948
N4	C5	1.427653
N4	C8	1.457562
C5	C7	1.398694
C5	C6	1.401381
C6	C12	1.390625
C6	C9	1.508672
C7	C13	1.390062
C7	C10	1.503806
C8	H22	1.093771
C8	H23	1.087930
C8	C11	1.513017
C9	C16	1.526725
C9	H24	1.094723
C9	H25	1.089176
C10	H27	1.089189
C10	C17	1.528763
C10	H26	1.092440
C11	H29	1.099862
C11	H28	1.101204
C12	C15	1.382522
C12	H30	1.083361
C13	C15	1.382551
C13	H31	1.083734
C14	C19	1.521730
C15	H32	1.082108
C16	H35	1.089483
C16	H33	1.089683
C16	H34	1.090052
C17	H36	1.089455
C17	H38	1.090523
C17	H37	1.090206
C18	C20	1.515112
C18	H40	1.101483
C18	H39	1.100825
C19	H42	1.086362
C19	H41	1.086311
C20	H44	1.093303
C20	C21	1.521622
C20	H43	1.093306
C21	H47	1.088348
C21	H46	1.090054
C21	H45	1.091845

Total SCF energy

	Value	Units
Total Energy	-1328.97084797	Eh
Nuclear Repulsion	2042.58432112	Eh
Electronic Energy	-3371.55516909	Eh
One Electron Energy	-5876.41644311	Eh
Two Electron Energy	2504.86127403	Eh
Potential Energy	-2653.28705307	Eh
Kinetic Energy	1324.31620510	Eh
Virial Ratio	2.00351475
Dispersion correction	-0.030920926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.11263	-17.86591	0.24672
y	18.07474	-17.00705	1.06769
z	-22.03996	20.91993	-1.12003
μ [Debye]			3.98284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97084797	Eh
Final Single Point Energy	-1329.00176889
Nuclear Repulsion	2042.58432112	Eh
Dispersion correction	-0.030920926	Eh

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