butachlor_CONF419_gas

Title:	butachlor_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368849
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_CONF419_gas
Cl	-2.851782	2.214980	1.010715
O	2.202829	-0.003067	-0.413285
O	0.551346	2.333442	1.515967
N	-0.039012	0.659110	0.105937
C	-0.943179	-0.392445	-0.231559
C	-0.882689	-1.602352	0.480440
C	-1.852256	-0.203285	-1.274158
C	0.148114	-1.804321	1.565212
C	-1.914095	1.053981	-2.100779
C	1.142737	0.836602	-0.722288
C	-1.784737	-2.603210	0.148320
C	-2.732341	-1.239195	-1.578584
C	4.252895	-0.484022	0.723292
C	3.012119	0.386884	0.678459
C	-2.706415	-2.423560	-0.872335
C	-0.247518	1.494083	1.167770
C	5.298750	-0.223812	-0.359739
C	0.026753	-3.092546	2.363881
C	-1.450980	0.829936	-3.539870
C	-1.570081	1.353062	1.907055
C	4.896728	-0.606429	-1.778494
H	0.123352	-0.964858	2.266168
H	1.136683	-1.761117	1.103814
H	-1.330311	1.851964	-1.644101
H	-2.945212	1.414606	-2.108158
H	1.432379	1.890627	-0.675990
H	0.859092	0.594546	-1.745952
H	-1.773440	-3.541724	0.684837
H	-3.453967	-1.102737	-2.375307
H	3.953693	-1.537390	0.711160
H	4.719829	-0.317533	1.698421
H	2.463148	0.286064	1.622089
H	3.292104	1.445439	0.590803
H	-3.403602	-3.215026	-1.114220
H	5.586025	0.832069	-0.331409
H	6.200897	-0.780377	-0.091254
H	0.158014	-3.976255	1.739147
H	-0.938119	-3.174628	2.865666
H	0.798624	-3.124657	3.132025
H	-1.507318	1.756435	-4.111477
H	-2.067362	0.089508	-4.050085
H	-0.420912	0.474603	-3.583020
H	-1.898918	0.324946	2.036889
H	-1.466907	1.832258	2.876873
H	5.748014	-0.514430	-2.454029
H	4.098012	0.021841	-2.166015
H	4.548798	-1.639353	-1.825111

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	1.785801
O2	C10	1.387199
O2	C14	1.413831
O3	C16	1.209937
N4	C16	1.366801
N4	C5	1.427301
N4	C10	1.453957
C5	C6	1.405161
C5	C7	1.396143
C6	C11	1.387700
C6	C8	1.509992
C7	C12	1.392959
C7	C9	1.505936
C8	C18	1.520567
C8	H22	1.093915
C8	H23	1.091798
C9	H24	1.089098
C9	H25	1.092386
C9	C19	1.528285
C10	H26	1.094077
C10	H27	1.089465
C11	C15	1.386903
C11	H28	1.081104
C12	C15	1.379196
C12	H29	1.083574
C13	H31	1.093902
C13	H30	1.095104
C13	C17	1.527900
C13	C14	1.516579
C14	H33	1.098460
C14	H32	1.096345
C15	H34	1.082126
C16	C20	1.521710
C17	H35	1.094630
C17	C21	1.523445
C17	H36	1.093489
C18	H37	1.090167
C18	H39	1.089432
C18	H38	1.090644
C19	H40	1.090096
C19	H42	1.090488
C19	H41	1.090174
C20	H43	1.087204
C20	H44	1.086656
C21	H45	1.090642
C21	H47	1.090945
C21	H46	1.087586

Total SCF energy

	Value	Units
Total Energy	-1328.97536008	Eh
Nuclear Repulsion	1972.04326263	Eh
Electronic Energy	-3301.01862270	Eh
One Electron Energy	-5735.12154978	Eh
Two Electron Energy	2434.10292707	Eh
Potential Energy	-2653.28208427	Eh
Kinetic Energy	1324.30672419	Eh
Virial Ratio	2.00352534
Dispersion correction	-0.026744796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.38589	-26.54524	-0.15935
y	-15.52153	14.53841	-0.98311
z	-8.36446	8.22104	-0.14342
μ [Debye]			2.55760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97536008	Eh
Final Single Point Energy	-1329.00210487
Nuclear Repulsion	1972.04326263	Eh
Dispersion correction	-0.026744796	Eh

Report data

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