butachlor_CONF364_gas

Title:	butachlor_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368862
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_CONF364_gas
Cl	-3.358302	1.648275	0.984159
O	2.237626	0.815430	-0.046918
O	-0.363282	2.612184	2.157900
N	-0.046597	1.044264	0.545128
C	-0.454464	-0.168962	-0.077689
C	-0.062586	-1.391210	0.485837
C	-1.200616	-0.119584	-1.260914
C	0.764724	-1.497772	1.741524
C	-1.587265	1.169849	-1.936236
C	1.161820	1.688793	0.045139
C	-0.460171	-2.565468	-0.145033
C	-1.577603	-1.319344	-1.855351
C	3.919275	-0.304860	-1.317650
C	2.536370	0.315193	-1.335930
C	-1.213665	-2.534545	-1.305045
C	-0.728989	1.611978	1.583903
C	4.060541	-1.543494	-0.435813
C	-0.019279	-2.023532	2.942662
C	-0.843345	1.381995	-3.253238
C	-2.043798	0.952919	1.975737
C	3.280060	-2.748183	-0.944483
H	1.223743	-0.543683	1.989572
H	1.594688	-2.180383	1.540326
H	-1.422603	2.020614	-1.277181
H	-2.662341	1.154423	-2.128504
H	1.410843	2.482128	0.747429
H	0.948238	2.146075	-0.930285
H	-0.161592	-3.518443	0.276116
H	-2.169125	-1.296278	-2.763024
H	4.636962	0.457228	-1.003216
H	4.178143	-0.563224	-2.349428
H	2.523533	1.134739	-2.067914
H	1.785630	-0.414405	-1.663464
H	-1.513666	-3.458505	-1.781835
H	5.119982	-1.805063	-0.377432
H	3.755717	-1.301330	0.584647
H	-0.816403	-1.342661	3.240984
H	0.637712	-2.146845	3.803522
H	-0.477770	-2.990710	2.735022
H	0.236409	1.413765	-3.103880
H	-1.142554	2.321596	-3.717833
H	-1.047310	0.581615	-3.964714
H	-2.072104	-0.123160	1.834934
H	-2.250143	1.196545	3.014745
H	3.428188	-3.614583	-0.298883
H	3.602614	-3.031865	-1.948199
H	2.207439	-2.556811	-0.988245

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	1.787363
O2	C10	1.388739
O2	C14	1.414580
O3	C16	1.209804
N4	C10	1.457971
N4	C16	1.366386
N4	C5	1.423437
C5	C7	1.399715
C5	C6	1.401792
C6	C11	1.391026
C6	C8	1.507497
C7	C9	1.506053
C7	C12	1.391006
C8	H23	1.093288
C8	C18	1.527683
C8	H22	1.087434
C9	H24	1.088700
C9	H25	1.092242
C9	C19	1.527389
C10	H27	1.098260
C10	H26	1.088395
C11	C15	1.383596
C11	H28	1.083825
C12	H29	1.083652
C12	C15	1.382751
C13	H31	1.094683
C13	H30	1.093033
C13	C14	1.515660
C13	C17	1.527025
C14	H32	1.098918
C14	H33	1.096906
C15	H34	1.082142
C16	C20	1.522043
C17	H35	1.092814
C17	C21	1.522883
C17	H36	1.092199
C18	H38	1.089919
C18	H39	1.090303
C18	H37	1.089949
C19	H41	1.090057
C19	H42	1.090141
C19	H40	1.090498
C20	H44	1.086954
C20	H43	1.085621
C21	H45	1.090592
C21	H46	1.091770
C21	H47	1.090438

Total SCF energy

	Value	Units
Total Energy	-1328.97209887	Eh
Nuclear Repulsion	2023.66904415	Eh
Electronic Energy	-3352.64114302	Eh
One Electron Energy	-5838.14046781	Eh
Two Electron Energy	2485.49932478	Eh
Potential Energy	-2653.28280582	Eh
Kinetic Energy	1324.31070694	Eh
Virial Ratio	2.00351986
Dispersion correction	-0.030232396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87270	-24.55754	0.31516
y	-17.33523	16.02731	-1.30792
z	-11.55791	10.56312	-0.99479
μ [Debye]			4.25293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97209887	Eh
Final Single Point Energy	-1329.00233127
Nuclear Repulsion	2023.66904415	Eh
Dispersion correction	-0.030232396	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License