butachlor_CONF38_gas

Title:	butachlor_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368858
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
butachlor_CONF38_gas
Cl	-0.798696	2.736492	0.281917
O	2.232947	-1.040551	-0.209580
O	1.187292	0.817569	2.348347
N	0.126114	-0.414091	0.770587
C	-1.098548	-0.737895	0.111432
C	-2.090192	-1.418991	0.835014
C	-1.288821	-0.401756	-1.231944
C	-1.907123	-1.861716	2.264063
C	-0.246096	0.277170	-2.075677
C	1.233566	-1.363966	0.692067
C	-3.285955	-1.728896	0.199645
C	-2.501520	-0.737498	-1.829429
C	3.247564	1.189821	-0.258183
C	3.314271	-0.240834	0.247555
C	-3.495293	-1.389511	-1.125918
C	0.222332	0.634522	1.639512
C	3.406112	1.318394	-1.768069
C	-1.457962	-3.318798	2.365119
C	0.376313	-0.674512	-3.094783
C	-0.934558	1.621753	1.671534
C	3.145588	2.735306	-2.257730
H	-2.858545	-1.749683	2.789299
H	-1.195652	-1.232074	2.799199
H	0.536337	0.705568	-1.454462
H	-0.715208	1.114487	-2.597793
H	0.800624	-2.304828	0.352293
H	1.635316	-1.507803	1.700891
H	-4.062348	-2.241843	0.755172
H	-2.664915	-0.470006	-2.866629
H	4.042696	1.755141	0.238776
H	2.313869	1.658116	0.062577
H	4.229238	-0.713834	-0.123663
H	3.362968	-0.249985	1.340124
H	-4.434041	-1.631193	-1.606883
H	4.414652	1.005187	-2.055393
H	2.725286	0.629064	-2.271068
H	-0.488233	-3.474315	1.892911
H	-2.169553	-3.983884	1.875833
H	-1.371482	-3.627160	3.407112
H	-0.379363	-1.138787	-3.729651
H	0.934587	-1.467103	-2.598785
H	1.068934	-0.139044	-3.745055
H	-1.916582	1.157658	1.624431
H	-0.849105	2.213557	2.578770
H	3.822404	3.451177	-1.788084
H	2.126804	3.048428	-2.021279
H	3.275444	2.818866	-3.336992

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	C20	1.786655
O2	C14	1.420486
O2	C10	1.384315
O3	C16	1.211239
N4	C16	1.365239
N4	C10	1.461122
N4	C5	1.427982
C5	C7	1.397803
C5	C6	1.403859
C6	C11	1.389095
C6	C8	1.507216
C7	C12	1.392964
C7	C9	1.503363
C8	H23	1.090418
C8	C18	1.528086
C8	H22	1.092533
C9	H25	1.092598
C9	C19	1.526980
C9	H24	1.087030
C10	H27	1.095362
C10	H26	1.090003
C11	C15	1.384241
C11	H28	1.083749
C12	H29	1.083528
C12	C15	1.381171
C13	C17	1.523622
C13	H31	1.092691
C13	H30	1.094893
C13	C14	1.518879
C14	H32	1.094850
C14	H33	1.093692
C15	H34	1.082121
C16	C20	1.521199
C17	H35	1.094444
C17	C21	1.521605
C17	H36	1.091654
C18	H38	1.090001
C18	H37	1.089743
C18	H39	1.090099
C19	H42	1.090552
C19	H41	1.088983
C19	H40	1.090713
C20	H44	1.086559
C20	H43	1.087186
C21	H47	1.090253
C21	H46	1.091730
C21	H45	1.091384

Total SCF energy

	Value	Units
Total Energy	-1328.97477652	Eh
Nuclear Repulsion	2026.04891285	Eh
Electronic Energy	-3355.02368937	Eh
One Electron Energy	-5843.32048675	Eh
Two Electron Energy	2488.29679738	Eh
Potential Energy	-2653.28011284	Eh
Kinetic Energy	1324.30533632	Eh
Virial Ratio	2.00352595
Dispersion correction	-0.029940411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.54739	-13.40819	-0.86080
y	-10.25005	9.46194	-0.78811
z	-8.78015	8.81556	0.03540
μ [Debye]			2.96786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97477652	Eh
Final Single Point Energy	-1329.00471693
Nuclear Repulsion	2026.04891285	Eh
Dispersion correction	-0.029940411	Eh

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