butachlor_CONF134_gas

Title:	butachlor_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368927
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_CONF134_gas
Cl	-2.233938	1.681718	2.226869
O	2.307054	-0.860747	-0.040908
O	1.175535	1.564261	1.785164
N	0.145185	-0.100109	0.651937
C	-0.997735	-0.571425	-0.060386
C	-1.963685	-1.317840	0.626101
C	-1.134999	-0.290269	-1.424835
C	-1.822969	-1.711595	2.072411
C	-0.092371	0.439589	-2.229592
C	1.266212	-1.006621	0.862894
C	-3.091124	-1.741066	-0.068358
C	-2.282386	-0.728264	-2.078234
C	3.628985	1.140275	-0.474360
C	3.447019	-0.115057	0.358266
C	-3.258480	-1.442129	-1.408036
C	0.209693	1.155907	1.178684
C	3.911632	0.868910	-1.946270
C	-1.513187	-3.198667	2.237385
C	0.633416	-0.499945	-3.190169
C	-1.001578	2.054859	0.988066
C	3.926872	2.140192	-2.781881
H	-2.755165	-1.478653	2.591469
H	-1.055260	-1.118946	2.567739
H	0.643411	0.921209	-1.586282
H	-0.577547	1.236171	-2.800185
H	0.867317	-2.013610	0.737205
H	1.610588	-0.897009	1.896237
H	-3.854291	-2.302490	0.457444
H	-2.408618	-0.501532	-3.130381
H	4.460042	1.708099	-0.043370
H	2.748352	1.777855	-0.364431
H	4.320839	-0.764654	0.235326
H	3.383633	0.150681	1.416882
H	-4.149162	-1.766330	-1.930096
H	4.872110	0.353323	-2.040730
H	3.162268	0.182643	-2.343594
H	-0.579320	-3.472005	1.745635
H	-2.298081	-3.821160	1.807505
H	-1.421843	-3.460178	3.291678
H	-0.063344	-1.002555	-3.861503
H	1.180610	-1.263255	-2.638950
H	1.346758	0.050159	-3.804319
H	-0.685601	3.083435	1.140074
H	-1.474735	1.955623	0.014368
H	2.956790	2.639844	-2.752905
H	4.157659	1.931407	-3.826747
H	4.669579	2.851528	-2.416735

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	1.786779
O2	C14	1.419477
O2	C10	1.386178
O3	C16	1.211372
N4	C10	1.457041
N4	C16	1.363525
N4	C5	1.426818
C5	C7	1.399861
C5	C6	1.400521
C6	C11	1.390148
C6	C8	1.505542
C7	C12	1.391139
C7	C9	1.505789
C8	H23	1.089018
C8	C18	1.527928
C8	H22	1.092095
C9	H25	1.093396
C9	H24	1.089578
C9	C19	1.527154
C10	H27	1.094718
C10	H26	1.090386
C11	C15	1.382790
C11	H28	1.083554
C12	H29	1.083677
C12	C15	1.382580
C13	H31	1.092752
C13	H30	1.094912
C13	C17	1.523170
C13	C14	1.517312
C14	H32	1.095743
C14	H33	1.093299
C15	H34	1.082112
C16	C20	1.520404
C17	H35	1.094199
C17	C21	1.521393
C17	H36	1.091043
C18	H37	1.090247
C18	H39	1.090076
C18	H38	1.090116
C19	H42	1.090253
C19	H41	1.088993
C19	H40	1.090312
C20	H43	1.086700
C20	H44	1.087112
C21	H47	1.091304
C21	H46	1.090229
C21	H45	1.091582

Total SCF energy

	Value	Units
Total Energy	-1328.97451484	Eh
Nuclear Repulsion	1998.25135587	Eh
Electronic Energy	-3327.22587070	Eh
One Electron Energy	-5787.65578791	Eh
Two Electron Energy	2460.42991721	Eh
Potential Energy	-2653.29114706	Eh
Kinetic Energy	1324.31663223	Eh
Virial Ratio	2.00351720
Dispersion correction	-0.028736334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21502	-21.58676	-0.37174
y	-7.43736	6.90696	-0.53040
z	-18.52582	17.85068	-0.67514
μ [Debye]			2.37809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97451484	Eh
Final Single Point Energy	-1329.00325117
Nuclear Repulsion	1998.25135587	Eh
Dispersion correction	-0.028736334	Eh

Report data

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