butachlor_CONF1183_gas

Title:	butachlor_CONF1183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368942
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_CONF1183_gas
Cl	-2.661960	1.224961	2.369117
O	1.953208	0.281254	-0.568132
O	0.537198	2.334511	1.469290
N	-0.053455	0.334479	0.581691
C	-1.032104	-0.483169	-0.058446
C	-1.562730	-1.572103	0.649983
C	-1.425592	-0.203516	-1.371058
C	-1.100446	-1.894403	2.049052
C	-0.842120	0.914338	-2.196980
C	1.306604	-0.122349	0.602114
C	-2.510416	-2.366864	0.018167
C	-2.397162	-1.012923	-1.953726
C	3.937822	0.502514	-1.860268
C	3.331678	0.005251	-0.562660
C	-2.933991	-2.085575	-1.269994
C	-0.319711	1.595714	1.046542
C	5.425551	0.186615	-1.990591
C	-2.159871	-2.518458	2.947897
C	-0.003115	0.387179	-3.359237
C	-1.775376	2.036050	1.047513
C	6.309952	0.884960	-0.964884
H	-0.732917	-0.987040	2.526966
H	-0.239724	-2.570113	1.990292
H	-0.218671	1.573974	-1.596830
H	-1.658278	1.528449	-2.589175
H	1.298862	-1.217022	0.683572
H	1.806378	0.282128	1.489060
H	-2.937747	-3.212381	0.539913
H	-2.729141	-0.797151	-2.962448
H	3.779114	1.581695	-1.939764
H	3.398856	0.045463	-2.694509
H	3.515073	-1.076402	-0.459583
H	3.810490	0.490745	0.299395
H	-3.685612	-2.706865	-1.739234
H	5.577349	-0.895469	-1.931153
H	5.750757	0.475617	-2.992543
H	-1.774171	-2.623564	3.961529
H	-2.460902	-3.512680	2.618159
H	-3.051614	-1.893714	2.992022
H	-0.590783	-0.236720	-4.033005
H	0.827950	-0.207554	-2.985714
H	0.406818	1.212280	-3.941983
H	-1.801200	3.104592	1.241966
H	-2.299125	1.820814	0.119136
H	7.364553	0.689326	-1.158853
H	6.104819	0.553405	0.053417
H	6.166127	1.966269	-0.992088

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	1.786207
O2	C14	1.405840
O2	C10	1.396591
O3	C16	1.207820
N4	C10	1.434876
N4	C5	1.426912
N4	C16	1.370289
C5	C7	1.398567
C5	C6	1.403286
C6	C8	1.508303
C6	C11	1.388865
C7	C9	1.507377
C7	C12	1.392333
C8	H23	1.095846
C8	H22	1.089398
C8	C18	1.523072
C9	H25	1.094104
C9	C19	1.527307
C9	H24	1.088112
C10	H27	1.095467
C10	H26	1.097727
C11	C15	1.384882
C11	H28	1.081540
C12	C15	1.380673
C12	H29	1.083646
C13	H30	1.093682
C13	C14	1.516070
C13	H31	1.093315
C13	C17	1.526471
C14	H32	1.101922
C14	H33	1.099138
C15	H34	1.082184
C16	C20	1.520808
C17	H35	1.094295
C17	H36	1.092332
C17	C21	1.523787
C18	H37	1.089615
C18	H39	1.089705
C18	H38	1.089873
C19	H42	1.090151
C19	H41	1.088070
C19	H40	1.090214
C20	H43	1.086398
C20	H44	1.087439
C21	H45	1.089991
C21	H46	1.090388
C21	H47	1.091171

Total SCF energy

	Value	Units
Total Energy	-1328.97539630	Eh
Nuclear Repulsion	1947.09221719	Eh
Electronic Energy	-3276.06761349	Eh
One Electron Energy	-5685.34463825	Eh
Two Electron Energy	2409.27702477	Eh
Potential Energy	-2653.27962852	Eh
Kinetic Energy	1324.30423223	Eh
Virial Ratio	2.00352726
Dispersion correction	-0.025602861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83255	-27.72479	0.10775
y	-8.86345	7.92931	-0.93414
z	-16.28531	15.50341	-0.78190
μ [Debye]			3.10847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9753963	Eh
Final Single Point Energy	-1329.00099916
Nuclear Repulsion	1947.09221719	Eh
Dispersion correction	-0.025602861	Eh

Report data

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