butachlor_CONF199_gas

Title:	butachlor_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368899
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_CONF199_gas
Cl	-0.883119	1.505008	2.533531
O	2.086994	-0.099049	-1.036579
O	0.362198	2.764257	-0.299249
N	-0.182968	0.597168	-0.691945
C	-1.154742	-0.442577	-0.581980
C	-1.033584	-1.431515	0.397693
C	-2.221168	-0.448334	-1.494122
C	0.153733	-1.557144	1.312175
C	-2.356336	0.575010	-2.593604
C	0.932286	0.406819	-1.611154
C	-2.045818	-2.384015	0.496062
C	-3.199424	-1.425679	-1.368392
C	4.288798	0.257345	-0.175900
C	2.893899	0.830169	-0.334509
C	-3.123375	-2.380558	-0.368198
C	-0.356069	1.813533	-0.090003
C	4.384589	-1.012525	0.666050
C	1.027761	-2.748677	0.928474
C	-3.255278	1.754279	-2.227074
C	-1.496569	1.934524	0.911934
C	3.992501	-0.815570	2.124208
H	-0.200640	-1.676599	2.338467
H	0.752591	-0.649695	1.302424
H	-2.774642	0.077266	-3.471410
H	-1.381114	0.952691	-2.903014
H	1.124274	1.359068	-2.117097
H	0.611579	-0.328356	-2.349463
H	-1.977727	-3.143580	1.265832
H	-4.029821	-1.437293	-2.064630
H	4.910610	1.036909	0.275885
H	4.706634	0.071258	-1.169056
H	2.458019	1.064533	0.644009
H	2.947383	1.776518	-0.885219
H	-3.898718	-3.129349	-0.272834
H	3.772236	-1.797889	0.218910
H	5.414646	-1.375742	0.622637
H	1.867366	-2.846643	1.616986
H	1.431065	-2.624693	-0.075227
H	0.468185	-3.684438	0.952908
H	-3.391228	2.413872	-3.084066
H	-2.832545	2.357636	-1.424137
H	-4.240298	1.416371	-1.904337
H	-1.811258	2.974666	0.944845
H	-2.351466	1.295719	0.708166
H	2.948454	-0.520425	2.235857
H	4.602222	-0.044138	2.598487
H	4.127751	-1.735047	2.694745

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	1.786164
O2	C14	1.416843
O2	C10	1.385420
O3	C16	1.209780
N4	C16	1.368153
N4	C5	1.427413
N4	C10	1.457727
C5	C7	1.403318
C5	C6	1.397296
C6	C8	1.503922
C6	C11	1.393395
C7	C9	1.508099
C7	C12	1.388523
C8	H23	1.087285
C8	C18	1.526729
C8	H22	1.092303
C9	C19	1.527454
C9	H25	1.090612
C9	H24	1.092370
C10	H27	1.090154
C10	H26	1.095270
C11	C15	1.381335
C11	H28	1.083569
C12	C15	1.384906
C12	H29	1.083716
C13	C14	1.516254
C13	H30	1.094751
C13	H31	1.093423
C13	C17	1.526639
C14	H32	1.096547
C14	H33	1.096229
C15	H34	1.082099
C16	C20	1.522911
C17	H35	1.091653
C17	H36	1.093082
C17	C21	1.522744
C18	H39	1.090583
C18	H38	1.088780
C18	H37	1.090221
C19	H41	1.089702
C19	H40	1.089945
C19	H42	1.090232
C20	H43	1.087202
C20	H44	1.086482
C21	H45	1.090693
C21	H47	1.090524
C21	H46	1.091699

Total SCF energy

	Value	Units
Total Energy	-1328.97592950	Eh
Nuclear Repulsion	2007.34626134	Eh
Electronic Energy	-3336.32219084	Eh
One Electron Energy	-5805.79531184	Eh
Two Electron Energy	2469.47312101	Eh
Potential Energy	-2653.27942924	Eh
Kinetic Energy	1324.30349974	Eh
Virial Ratio	2.00352822
Dispersion correction	-0.029407327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55648	-15.34141	-0.78493
y	-10.49128	9.80543	-0.68585
z	-7.05977	6.44751	-0.61226
μ [Debye]			3.07269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9759295	Eh
Final Single Point Energy	-1329.00533683
Nuclear Repulsion	2007.34626134	Eh
Dispersion correction	-0.029407327	Eh

Report data

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