butachlor_CONF1213_gas

Title:	butachlor_CONF1213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368937
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_CONF1213_gas
Cl	-2.692342	1.630354	2.062345
O	2.187793	-0.172014	-0.062836
O	0.520041	2.362740	1.351671
N	0.037870	0.252150	0.672952
C	-0.802469	-0.634936	-0.063712
C	-1.534220	-1.605152	0.636610
C	-0.837609	-0.558258	-1.461806
C	-1.462875	-1.722913	2.139157
C	-0.064185	0.457134	-2.266506
C	1.338451	-0.231447	1.041953
C	-2.312435	-2.494990	-0.094714
C	-1.634810	-1.468524	-2.148925
C	4.318491	-0.541990	-1.058615
C	3.489278	-0.625718	0.206538
C	-2.364754	-2.429345	-1.475961
C	-0.268023	1.568461	0.897976
C	4.468374	0.871115	-1.609940
C	-2.792870	-2.037174	2.814402
C	-0.960381	1.442057	-3.015528
C	-1.702442	1.987898	0.617554
C	5.355122	0.917825	-2.845861
H	-1.071544	-0.799303	2.563091
H	-0.737268	-2.502623	2.395499
H	0.548236	-0.084536	-2.992046
H	0.642794	1.001050	-1.645232
H	1.234111	-1.268547	1.389868
H	1.717773	0.371877	1.872952
H	-2.886618	-3.253924	0.419970
H	-1.669453	-1.428661	-3.231238
H	3.880595	-1.194957	-1.819761
H	5.307208	-0.954887	-0.835074
H	3.469662	-1.664464	0.569933
H	3.953510	-0.019834	0.999731
H	-2.972475	-3.134292	-2.028166
H	3.484231	1.279221	-1.847289
H	4.885145	1.520128	-0.833816
H	-3.176273	-3.022649	2.551159
H	-3.547532	-1.298878	2.546703
H	-2.676312	-2.019277	3.897698
H	-0.359652	2.125418	-3.615721
H	-1.557529	2.048739	-2.334228
H	-1.652627	0.934715	-3.687632
H	-1.723508	3.062920	0.460157
H	-2.165725	1.480196	-0.223137
H	5.450699	1.933692	-3.229380
H	4.948798	0.300843	-3.649192
H	6.360675	0.552451	-2.630069

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	1.787501
O2	C14	1.404376
O2	C10	1.394802
O3	C16	1.207379
N4	C10	1.435806
N4	C16	1.369993
N4	C5	1.426802
C5	C7	1.400636
C5	C6	1.402580
C6	C8	1.508842
C6	C11	1.390059
C7	C12	1.391491
C7	C9	1.508890
C8	H23	1.095520
C8	C18	1.524337
C8	H22	1.088997
C9	H25	1.087035
C9	H24	1.093103
C9	C19	1.527833
C10	H26	1.098867
C10	H27	1.094735
C11	C15	1.383795
C11	H28	1.081927
C12	H29	1.083601
C12	C15	1.381621
C13	C14	1.514997
C13	H30	1.094286
C13	H31	1.094539
C13	C17	1.524234
C14	H33	1.100801
C14	H32	1.100652
C15	H34	1.082222
C16	C20	1.520566
C17	H36	1.094205
C17	C21	1.521842
C17	H35	1.091523
C18	H39	1.089696
C18	H37	1.089704
C18	H38	1.089155
C19	H40	1.089995
C19	H41	1.090330
C19	H42	1.090103
C20	H43	1.086688
C20	H44	1.085888
C21	H46	1.091378
C21	H45	1.090049
C21	H47	1.091422

Total SCF energy

	Value	Units
Total Energy	-1328.97561362	Eh
Nuclear Repulsion	1957.12569234	Eh
Electronic Energy	-3286.10130596	Eh
One Electron Energy	-5705.32752588	Eh
Two Electron Energy	2419.22621991	Eh
Potential Energy	-2653.28342677	Eh
Kinetic Energy	1324.30781315	Eh
Virial Ratio	2.00352471
Dispersion correction	-0.025722158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.48927	-22.41191	0.07736
y	-8.18326	7.04687	-1.13639
z	-16.44441	15.75233	-0.69208
μ [Debye]			3.38769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97561362	Eh
Final Single Point Energy	-1329.00133578
Nuclear Repulsion	1957.12569234	Eh
Dispersion correction	-0.025722158	Eh

Report data

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