butachlor_CONF570_gas

Title:	butachlor_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368826
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_CONF570_gas
Cl	-3.224369	1.817165	0.663268
O	2.161245	0.332339	0.702714
O	-0.181424	2.544749	2.222622
N	-0.061393	0.942111	0.618682
C	-0.621808	-0.209593	-0.008956
C	-0.614563	-1.440094	0.660409
C	-1.151231	-0.088560	-1.299538
C	-0.046107	-1.628654	2.044389
C	-1.158392	1.205820	-2.069764
C	1.274107	1.306675	0.235809
C	-1.178873	-2.540140	0.022607
C	-1.689522	-1.218133	-1.903976
C	3.636193	0.198055	-1.272413
C	3.477715	0.470757	0.221105
C	-1.711668	-2.435657	-1.249079
C	-0.692235	1.630583	1.619665
C	3.030467	-1.120211	-1.747867
C	1.119469	-2.612480	2.077310
C	-0.211815	1.178725	-3.268880
C	-2.121832	1.216321	1.933233
C	3.705062	-2.353680	-1.164072
H	-0.840923	-1.993308	2.702945
H	0.292552	-0.684308	2.465209
H	-0.916176	2.046502	-1.421043
H	-2.175502	1.393478	-2.421767
H	1.502313	2.291192	0.653802
H	1.310085	1.379893	-0.856576
H	-1.200428	-3.494432	0.535138
H	-2.115157	-1.133650	-2.896942
H	4.709528	0.210555	-1.489020
H	3.217793	1.022347	-1.857762
H	4.073025	-0.239988	0.796941
H	3.873721	1.470181	0.452213
H	-2.150635	-3.301795	-1.726805
H	1.961539	-1.146090	-1.519120
H	3.102774	-1.157782	-2.837801
H	1.504888	-2.714248	3.091870
H	1.928851	-2.260742	1.441380
H	0.828825	-3.605350	1.733546
H	-0.489200	0.401158	-3.980766
H	0.818362	0.982459	-2.967257
H	-0.228771	2.131901	-3.797668
H	-2.261441	0.140527	2.006572
H	-2.407920	1.685972	2.870239
H	3.266594	-3.265956	-1.568268
H	3.602067	-2.404567	-0.079838
H	4.771951	-2.370403	-1.395130

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	1.785893
O2	C14	1.408616
O2	C10	1.397979
O3	C16	1.208381
N4	C16	1.368913
N4	C5	1.426330
N4	C10	1.436335
C5	C6	1.400798
C5	C7	1.400193
C6	C8	1.508011
C6	C11	1.391164
C7	C12	1.389618
C7	C9	1.506227
C8	H23	1.087919
C8	C18	1.525636
C8	H22	1.094715
C9	H24	1.089153
C9	H25	1.092536
C9	C19	1.527947
C10	H26	1.093650
C10	H27	1.095427
C11	H28	1.083432
C11	C15	1.382741
C12	C15	1.382659
C12	H29	1.083644
C13	C14	1.526459
C13	H31	1.094143
C13	H30	1.095045
C13	C17	1.526691
C14	H33	1.099582
C14	H32	1.091393
C15	H34	1.082178
C16	C20	1.521080
C17	C21	1.522281
C17	H36	1.092976
C17	H35	1.093436
C18	H37	1.090063
C18	H39	1.090155
C18	H38	1.087762
C19	H40	1.090108
C19	H42	1.090160
C19	H41	1.091220
C20	H44	1.086462
C20	H43	1.087291
C21	H46	1.090303
C21	H47	1.091751
C21	H45	1.089897

Total SCF energy

	Value	Units
Total Energy	-1328.97332638	Eh
Nuclear Repulsion	2026.49823783	Eh
Electronic Energy	-3355.47156420	Eh
One Electron Energy	-5844.02779009	Eh
Two Electron Energy	2488.55622589	Eh
Potential Energy	-2653.28658825	Eh
Kinetic Energy	1324.31326187	Eh
Virial Ratio	2.00351885
Dispersion correction	-0.029622342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.48628	-28.06850	0.41777
y	-16.66234	15.64628	-1.01606
z	-12.51320	11.68178	-0.83142
μ [Debye]			3.50194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97332638	Eh
Final Single Point Energy	-1329.00294872
Nuclear Repulsion	2026.49823783	Eh
Dispersion correction	-0.029622342	Eh

Report data

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