butachlor_CONF168_gas

Title:	butachlor_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368905
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_CONF168_gas
Cl	-2.815477	1.418714	2.119921
O	2.180086	-0.188773	-0.103924
O	0.494881	2.288559	1.669205
N	-0.004264	0.291299	0.718848
C	-0.902088	-0.529863	-0.025825
C	-1.616456	-1.529554	0.646675
C	-1.009141	-0.367767	-1.413741
C	-1.493610	-1.773978	2.128105
C	-0.248104	0.685309	-2.179904
C	1.317065	-0.257525	0.979913
C	-2.459694	-2.351373	-0.092471
C	-1.855432	-1.221632	-2.113027
C	3.870685	0.865230	-1.402338
C	2.885416	1.024717	-0.262727
C	-2.578991	-2.203689	-1.461544
C	-0.302079	1.562836	1.118380
C	4.914416	-0.221312	-1.176049
C	-0.822457	-3.108160	2.450467
C	-1.137613	1.581175	-3.038569
C	-1.720053	2.048183	0.859318
C	5.921344	-0.306308	-2.313671
H	-2.493672	-1.760168	2.567583
H	-0.950758	-0.964004	2.612555
H	0.489137	0.187743	-2.815822
H	0.331331	1.310267	-1.504602
H	1.190623	-1.317505	1.200030
H	1.724848	0.240182	1.864151
H	-3.032244	-3.117659	0.416668
H	-1.944441	-1.120014	-3.187434
H	4.368419	1.829525	-1.546176
H	3.322166	0.666658	-2.328987
H	3.415017	1.281341	0.665358
H	2.206565	1.858958	-0.475173
H	-3.235825	-2.854872	-2.023280
H	5.440754	-0.025275	-0.236600
H	4.417946	-1.185078	-1.051120
H	-1.381547	-3.950671	2.043189
H	-0.749739	-3.251449	3.528688
H	0.185948	-3.162451	2.039123
H	-1.891682	2.092205	-2.438333
H	-1.664493	1.023796	-3.812437
H	-0.541352	2.344589	-3.538329
H	-1.724167	3.132622	0.928219
H	-2.119247	1.739135	-0.103530
H	5.429000	-0.523252	-3.263235
H	6.655896	-1.092496	-2.138640
H	6.466559	0.631409	-2.435286

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	1.784742
O2	C10	1.387168
O2	C14	1.412539
O3	C16	1.210466
N4	C16	1.365696
N4	C10	1.454398
N4	C5	1.426511
C5	C7	1.401444
C5	C6	1.400700
C6	C8	1.506476
C6	C11	1.390242
C7	C12	1.390789
C7	C9	1.508361
C8	H22	1.092454
C8	C18	1.527876
C8	H23	1.088778
C9	H25	1.087359
C9	H24	1.093384
C9	C19	1.526797
C10	H27	1.093561
C10	H26	1.089953
C11	C15	1.382173
C11	H28	1.083619
C12	H29	1.082866
C12	C15	1.382897
C13	C14	1.514894
C13	H31	1.094981
C13	H30	1.094666
C13	C17	1.523534
C14	H33	1.096326
C14	H32	1.098943
C15	H34	1.082136
C16	C20	1.520962
C17	H36	1.091300
C17	C21	1.521615
C17	H35	1.094544
C18	H37	1.090083
C18	H38	1.090129
C18	H39	1.090427
C19	H42	1.089995
C19	H40	1.090896
C19	H41	1.089562
C20	H44	1.087172
C20	H43	1.086633
C21	H45	1.091393
C21	H46	1.090089
C21	H47	1.091496

Total SCF energy

	Value	Units
Total Energy	-1328.97699218	Eh
Nuclear Repulsion	1962.86154393	Eh
Electronic Energy	-3291.83853612	Eh
One Electron Energy	-5716.71612059	Eh
Two Electron Energy	2424.87758447	Eh
Potential Energy	-2653.28812431	Eh
Kinetic Energy	1324.31113212	Eh
Virial Ratio	2.00352324
Dispersion correction	-0.026579540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.23909	-26.40137	-0.16228
y	-8.12649	7.53416	-0.59233
z	-17.47535	16.63281	-0.84253
μ [Debye]			2.65013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97699218	Eh
Final Single Point Energy	-1329.00357172
Nuclear Repulsion	1962.86154393	Eh
Dispersion correction	-0.026579540	Eh

Report data

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