pretilachlor_CONF1645_gas

Title:	pretilachlor_CONF1645_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366628
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_CONF1645_gas
Cl	-2.144979	-3.063464	1.058439
O	3.243828	0.175162	-1.156698
O	0.645247	-1.972217	1.594083
N	0.052806	-0.012297	0.639797
C	-0.935515	0.910612	0.187239
C	-1.626570	0.683451	-1.009928
C	-1.147206	2.076393	0.936517
C	1.445036	0.317381	0.355202
C	-1.459361	-0.566935	-1.838016
C	-0.482373	2.312274	2.267120
C	1.916671	-0.229784	-0.983031
C	-2.516680	1.660152	-1.449583
C	-2.042846	3.023778	0.458384
C	-0.216218	-1.183715	1.283661
C	-2.721433	2.822346	-0.730691
C	-2.772844	-1.295072	-2.113416
C	-1.362809	1.867389	3.433224
C	3.790605	-0.221897	-2.386609
C	-1.670901	-1.452501	1.645425
C	5.236268	0.224927	-2.466580
C	6.124007	-0.406020	-1.403385
H	1.543498	1.403915	0.349837
H	2.076175	-0.073701	1.152762
H	-0.770844	-1.261512	-1.359378
H	-0.993583	-0.296916	-2.790730
H	0.478292	1.802323	2.329975
H	-0.267164	3.378164	2.369822
H	1.825556	-1.325017	-0.992110
H	1.280225	0.159390	-1.791946
H	-3.052035	1.509287	-2.378717
H	-2.206956	3.931400	1.027129
H	-3.410132	3.572192	-1.097171
H	-2.587459	-2.197421	-2.695462
H	-3.473665	-0.680828	-2.678136
H	-3.261991	-1.597643	-1.188957
H	-1.565114	0.797170	3.394652
H	-2.323402	2.382577	3.424146
H	-0.878631	2.074912	4.387438
H	3.732863	-1.315601	-2.500987
H	3.217940	0.212702	-3.220127
H	-2.377598	-0.727571	1.252105
H	-1.752787	-1.465097	2.732103
H	5.607184	-0.033421	-3.461988
H	5.280534	1.314907	-2.397395
H	6.101506	-1.495357	-1.467353
H	5.804142	-0.127826	-0.400584
H	7.160873	-0.091512	-1.521988

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	1.778905
O2	C18	1.403318
O2	C11	1.398387
O3	C14	1.208395
N4	C8	1.458762
N4	C14	1.363508
N4	C5	1.425955
C5	C7	1.401883
C5	C6	1.400845
C6	C9	1.509024
C6	C12	1.392673
C7	C13	1.388640
C7	C10	1.506037
C8	H22	1.090999
C8	C11	1.520755
C8	H23	1.089671
C9	H24	1.088847
C9	H25	1.094314
C9	C16	1.526848
C10	H27	1.092238
C10	H26	1.089439
C10	C17	1.527380
C11	H28	1.099054
C11	H29	1.100392
C12	C15	1.381819
C12	H30	1.082892
C13	H31	1.083596
C13	C15	1.383819
C14	C19	1.522899
C15	H32	1.082073
C16	H35	1.088778
C16	H33	1.089669
C16	H34	1.089658
C17	H36	1.089855
C17	H38	1.089963
C17	H37	1.090064
C18	H39	1.101183
C18	C20	1.515252
C18	H40	1.100715
C19	H42	1.089832
C19	H41	1.086115
C20	H43	1.093233
C20	H44	1.093070
C20	C21	1.522024
C21	H45	1.091446
C21	H47	1.089988
C21	H46	1.088722

Total SCF energy

	Value	Units
Total Energy	-1328.97183878	Eh
Nuclear Repulsion	1924.03743646	Eh
Electronic Energy	-3253.00927524	Eh
One Electron Energy	-5638.91904223	Eh
Two Electron Energy	2385.90976699	Eh
Potential Energy	-2653.27042216	Eh
Kinetic Energy	1324.29858338	Eh
Virial Ratio	2.00352885
Dispersion correction	-0.025487161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41382	-18.00148	-0.58766
y	13.39789	-11.86970	1.52820
z	-10.20205	9.56531	-0.63674
μ [Debye]			4.46530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97183878	Eh
Final Single Point Energy	-1328.99732594
Nuclear Repulsion	1924.03743646	Eh
Dispersion correction	-0.025487161	Eh

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