butachlor_CONF1356_gas

Title:	butachlor_CONF1356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368923
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_CONF1356_gas
Cl	-3.123963	2.441858	2.326143
O	2.059919	0.128052	0.847633
O	-0.287533	2.511267	1.784665
N	-0.107537	0.761123	0.352232
C	-0.712384	-0.376162	-0.259848
C	-0.854428	-1.567833	0.461995
C	-1.168306	-0.271193	-1.581402
C	-0.347893	-1.751423	1.868995
C	-1.004787	0.979008	-2.405946
C	1.280898	1.010920	0.094896
C	-1.492980	-2.639459	-0.154959
C	-1.787885	-1.371285	-2.161916
C	3.969058	0.026874	-0.714222
C	3.447492	0.305996	0.690935
C	-1.958784	-2.546946	-1.453241
C	-0.794599	1.579890	1.217157
C	3.552888	-1.327130	-1.276799
C	0.794453	-2.761630	1.943460
C	0.052605	0.819949	-3.498407
C	-2.269702	1.221316	1.376898
C	4.114048	-1.568187	-2.670819
H	-1.174238	-2.094952	2.498469
H	-0.005899	-0.809811	2.292996
H	-0.757021	1.833064	-1.775431
H	-1.962099	1.220462	-2.874878
H	1.504941	2.052727	0.345074
H	1.455490	0.869260	-0.977538
H	-1.627091	-3.561592	0.398035
H	-2.155285	-1.296663	-3.178756
H	5.061250	0.086832	-0.670874
H	3.667584	0.821083	-1.405809
H	3.909065	-0.388062	1.396407
H	3.741839	1.320009	0.997708
H	-2.458338	-3.390061	-1.912248
H	3.887708	-2.119366	-0.600349
H	2.462785	-1.404316	-1.306131
H	1.632655	-2.432762	1.332724
H	0.488013	-3.748074	1.594315
H	1.143831	-2.867793	2.970529
H	-0.210618	0.022139	-4.192857
H	1.028856	0.571659	-3.079853
H	0.159729	1.739657	-4.073497
H	-2.757851	1.130282	0.406763
H	-2.376733	0.260556	1.880721
H	3.764393	-0.809358	-3.373736
H	3.810331	-2.539262	-3.061550
H	5.204778	-1.537325	-2.674849

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	1.766508
O2	C14	1.407685
O2	C10	1.397477
O3	C16	1.202765
N4	C16	1.374965
N4	C5	1.426148
N4	C10	1.434006
C5	C7	1.401923
C5	C6	1.400469
C6	C11	1.391676
C6	C8	1.506629
C7	C9	1.506524
C7	C12	1.389632
C8	H23	1.087828
C8	H22	1.094119
C8	C18	1.526767
C9	C19	1.528675
C9	H24	1.090114
C9	H25	1.092997
C10	H26	1.094599
C10	H27	1.095748
C11	H28	1.083567
C11	C15	1.382414
C12	C15	1.383331
C12	H29	1.083750
C13	H30	1.094695
C13	H31	1.095421
C13	C14	1.524600
C13	C17	1.524145
C14	H32	1.091997
C14	H33	1.099533
C15	H34	1.082167
C16	C20	1.526441
C17	H35	1.094224
C17	H36	1.093226
C17	C21	1.521940
C18	H39	1.090049
C18	H38	1.090357
C18	H37	1.087996
C19	H42	1.089985
C19	H41	1.090826
C19	H40	1.089976
C20	H43	1.089834
C20	H44	1.090116
C21	H46	1.089909
C21	H47	1.091174
C21	H45	1.091866

Total SCF energy

	Value	Units
Total Energy	-1328.97432722	Eh
Nuclear Repulsion	1970.00648422	Eh
Electronic Energy	-3298.98081144	Eh
One Electron Energy	-5730.83509219	Eh
Two Electron Energy	2431.85428075	Eh
Potential Energy	-2653.28506264	Eh
Kinetic Energy	1324.31073542	Eh
Virial Ratio	2.00352152
Dispersion correction	-0.027084188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83874	-29.26929	0.56946
y	-19.19795	17.84061	-1.35734
z	-21.53681	20.06104	-1.47577
μ [Debye]			5.29801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97432722	Eh
Final Single Point Energy	-1329.00141141
Nuclear Repulsion	1970.00648422	Eh
Dispersion correction	-0.027084188	Eh

Report data

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