butachlor_CONF556_gas

Title:	butachlor_CONF556_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368828
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_CONF556_gas
Cl	-2.798510	2.181260	1.128583
O	2.312647	0.410655	-0.793815
O	0.508626	2.407638	1.376296
N	0.048680	0.739130	-0.087934
C	-0.698136	-0.426913	-0.430222
C	-0.394088	-1.650072	0.179418
C	-1.686573	-0.330782	-1.421863
C	0.661649	-1.810666	1.242444
C	-1.988661	0.971416	-2.122206
C	1.133604	1.114712	-0.982978
C	-1.109893	-2.778049	-0.209833
C	-2.372494	-1.485600	-1.779822
C	4.502691	0.189747	0.165546
C	3.158273	0.885828	0.233550
C	-2.089928	-2.700323	-1.180052
C	-0.201919	1.494630	1.022822
C	4.494166	-1.309232	0.469611
C	0.090949	-2.176486	2.611040
C	-3.468104	1.216084	-2.395215
C	-1.474859	1.180804	1.793777
C	4.019271	-2.202727	-0.669588
H	1.266339	-0.911569	1.330245
H	1.351919	-2.595977	0.923633
H	-1.440529	0.994986	-3.070435
H	-1.605308	1.805385	-1.536166
H	1.285486	2.194533	-0.893495
H	0.806268	0.888789	-1.998050
H	-0.881455	-3.733404	0.247605
H	-3.138331	-1.439451	-2.542600
H	5.141214	0.692511	0.897806
H	4.961752	0.371937	-0.811033
H	2.713402	0.721723	1.223345
H	3.297275	1.970080	0.133321
H	-2.631226	-3.589015	-1.476944
H	5.510225	-1.606527	0.742130
H	3.886545	-1.490594	1.362587
H	-0.562000	-1.394702	3.000201
H	0.893275	-2.321520	3.334527
H	-0.491176	-3.097302	2.575286
H	-3.612388	2.214434	-2.807232
H	-4.048801	1.145865	-1.476489
H	-3.885266	0.511195	-3.113913
H	-1.794584	0.144476	1.739024
H	-1.332348	1.471258	2.831392
H	2.984449	-2.008172	-0.941769
H	4.105719	-3.255387	-0.396691
H	4.626031	-2.048163	-1.563441

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	1.787581
O2	C10	1.386226
O2	C14	1.412923
O3	C16	1.209711
N4	C10	1.455756
N4	C16	1.366513
N4	C5	1.426377
C5	C6	1.400080
C5	C7	1.403425
C6	C11	1.391483
C6	C8	1.506783
C7	C12	1.390046
C7	C9	1.509125
C8	H22	1.087076
C8	C18	1.527278
C8	H23	1.093081
C9	H25	1.088993
C9	C19	1.524188
C9	H24	1.095510
C10	H26	1.094116
C10	H27	1.090212
C11	H28	1.083576
C11	C15	1.381244
C12	C15	1.383878
C12	H29	1.081881
C13	C14	1.515458
C13	H30	1.093932
C13	H31	1.094366
C13	C17	1.529531
C14	H33	1.097711
C14	H32	1.097513
C15	H34	1.082091
C16	C20	1.520932
C17	H35	1.093173
C17	C21	1.523691
C17	H36	1.095218
C18	H38	1.090044
C18	H37	1.090401
C18	H39	1.089977
C19	H40	1.089623
C19	H42	1.089688
C19	H41	1.089127
C20	H43	1.085909
C20	H44	1.086884
C21	H46	1.090889
C21	H45	1.087562
C21	H47	1.091339

Total SCF energy

	Value	Units
Total Energy	-1328.97419705	Eh
Nuclear Repulsion	1993.47960128	Eh
Electronic Energy	-3322.45379833	Eh
One Electron Energy	-5777.91288492	Eh
Two Electron Energy	2455.45908659	Eh
Potential Energy	-2653.28058642	Eh
Kinetic Energy	1324.30638938	Eh
Virial Ratio	2.00352472
Dispersion correction	-0.028413453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.49205	-20.56242	-0.07037
y	-16.38633	15.35472	-1.03161
z	-3.95390	3.71369	-0.24021
μ [Debye]			2.69823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97419705	Eh
Final Single Point Energy	-1329.0026105
Nuclear Repulsion	1993.47960128	Eh
Dispersion correction	-0.028413453	Eh

Report data

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