butachlor_CONF1307_gas

Title:	butachlor_CONF1307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368930
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_CONF1307_gas
Cl	-3.332980	2.078750	2.295255
O	2.214954	0.356948	0.757636
O	-0.529197	2.631316	1.870583
N	-0.000307	0.930627	0.459879
C	-0.388631	-0.261034	-0.218831
C	-0.318889	-1.494446	0.443568
C	-0.782570	-0.176666	-1.560269
C	0.095429	-1.632027	1.887120
C	-0.886355	1.131152	-2.301780
C	1.364308	1.355256	0.276629
C	-0.634276	-2.642787	-0.275855
C	-1.092100	-1.350401	-2.237998
C	3.579117	-0.183361	-1.223374
C	3.509713	0.356591	0.200441
C	-1.012262	-2.576969	-1.604881
C	-0.851210	1.639980	1.268732
C	3.024370	-1.592728	-1.386391
C	-0.928214	-2.366452	2.749673
C	0.168103	1.279376	-3.397269
C	-2.266645	1.071224	1.314059
C	3.101305	-2.085680	-2.823594
H	0.304345	-0.659126	2.325253
H	1.046438	-2.169306	1.919966
H	-0.819090	1.975393	-1.615413
H	-1.878251	1.195131	-2.757199
H	1.504494	2.298512	0.810382
H	1.536238	1.536335	-0.791631
H	-0.571545	-3.608105	0.211038
H	-1.405041	-1.298697	-3.274196
H	4.631356	-0.161208	-1.526194
H	3.067753	0.491136	-1.918521
H	4.108321	-0.278457	0.857324
H	3.956792	1.359805	0.240349
H	-1.250387	-3.483375	-2.145924
H	3.573680	-2.275963	-0.731038
H	1.986283	-1.622939	-1.052966
H	-1.104427	-3.386481	2.409298
H	-1.892796	-1.857294	2.757845
H	-0.581722	-2.424005	3.781326
H	0.085208	0.489031	-4.143454
H	1.178284	1.232986	-2.989443
H	0.061015	2.234174	-3.911904
H	-2.684128	0.998330	0.309567
H	-2.265004	0.065240	1.731341
H	2.523647	-1.441571	-3.489098
H	2.698655	-3.094082	-2.918341
H	4.128670	-2.103249	-3.191449

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	1.764915
O2	C14	1.409563
O2	C10	1.396991
O3	C16	1.203605
N4	C5	1.425307
N4	C16	1.371664
N4	C10	1.440855
C5	C7	1.400629
C5	C6	1.401764
C6	C11	1.391304
C6	C8	1.508121
C7	C9	1.506983
C7	C12	1.390244
C8	H23	1.092779
C8	H22	1.087264
C8	C18	1.526834
C9	H24	1.090123
C9	H25	1.093324
C9	C19	1.527726
C10	H27	1.097055
C10	H26	1.092829
C11	H28	1.082977
C11	C15	1.383299
C12	C15	1.382635
C12	H29	1.083657
C13	H31	1.095294
C13	H30	1.095170
C13	C14	1.524341
C13	C17	1.523363
C14	H33	1.099050
C14	H32	1.092297
C15	H34	1.082129
C16	C20	1.526104
C17	H36	1.090738
C17	C21	1.521339
C17	H35	1.094550
C18	H39	1.089806
C18	H38	1.090746
C18	H37	1.089663
C19	H42	1.089934
C19	H41	1.090385
C19	H40	1.090096
C20	H44	1.089096
C20	H43	1.090234
C21	H47	1.091377
C21	H45	1.091541
C21	H46	1.089944

Total SCF energy

	Value	Units
Total Energy	-1328.97172330	Eh
Nuclear Repulsion	1998.54496795	Eh
Electronic Energy	-3327.51669125	Eh
One Electron Energy	-5787.85609059	Eh
Two Electron Energy	2460.33939934	Eh
Potential Energy	-2653.28827395	Eh
Kinetic Energy	1324.31655065	Eh
Virial Ratio	2.00351515
Dispersion correction	-0.029076671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14363	-24.38418	0.75945
y	-18.03436	16.68818	-1.34618
z	-21.24490	19.71990	-1.52500
μ [Debye]			5.51904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9717233	Eh
Final Single Point Energy	-1329.00079997
Nuclear Repulsion	1998.54496795	Eh
Dispersion correction	-0.029076671	Eh

Report data

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