butachlor_CONF780_gas

Title:	butachlor_CONF780_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368804
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_CONF780_gas
Cl	-3.232172	0.700511	1.826074
O	2.075273	0.948984	-0.003367
O	-0.679939	3.003561	1.712326
N	-0.094703	1.038964	0.737092
C	-0.443192	-0.104570	-0.042456
C	-0.664531	-1.326722	0.599540
C	-0.494413	0.004502	-1.439011
C	-0.554481	-1.504261	2.090401
C	-0.209397	1.289610	-2.175664
C	1.292963	1.154586	1.128917
C	-0.966413	-2.439196	-0.178975
C	-0.797730	-1.134095	-2.177243
C	3.840475	-0.301120	-0.998597
C	3.379024	0.470205	0.222582
C	-1.034720	-2.347698	-1.556137
C	-0.984716	2.014553	1.085677
C	3.054764	-1.586065	-1.234697
C	0.679804	-2.313395	2.487314
C	-1.354131	1.752249	-3.074329
C	-2.430053	1.796038	0.665591
C	3.479395	-2.309443	-2.503695
H	-1.450325	-2.016510	2.448893
H	-0.547109	-0.540981	2.598260
H	0.686656	1.139141	-2.783556
H	0.049192	2.086658	-1.482173
H	1.525471	0.399601	1.893971
H	1.441205	2.142295	1.571730
H	-1.153617	-3.389200	0.307600
H	-0.834468	-1.072348	-3.258114
H	4.902073	-0.534706	-0.870347
H	3.776873	0.347705	-1.877698
H	3.401026	-0.192522	1.101289
H	4.064468	1.300858	0.435657
H	-1.269424	-3.222886	-2.147825
H	3.187804	-2.249653	-0.373975
H	1.987169	-1.364350	-1.284322
H	1.598775	-1.842806	2.134758
H	0.653105	-3.318279	2.065583
H	0.748288	-2.410321	3.570969
H	-2.266743	1.937143	-2.506365
H	-1.596021	1.020061	-3.844446
H	-1.089875	2.681203	-3.579408
H	-2.941795	2.753806	0.706545
H	-2.542335	1.359356	-0.322941
H	3.309358	-1.689719	-3.385779
H	2.916381	-3.232753	-2.639805
H	4.539590	-2.568437	-2.485364

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	1.786140
O2	C14	1.407142
O2	C10	1.391527
O3	C16	1.209841
N4	C10	1.446552
N4	C16	1.365800
N4	C5	1.427168
C5	C7	1.401744
C5	C6	1.398144
C6	C8	1.505423
C6	C11	1.390977
C7	C9	1.508441
C7	C12	1.390464
C8	H23	1.088983
C8	H22	1.092452
C8	C18	1.528299
C9	C19	1.527105
C9	H25	1.087696
C9	H24	1.093199
C10	H26	1.099714
C10	H27	1.092533
C11	C15	1.381887
C11	H28	1.083655
C12	H29	1.083256
C12	C15	1.383752
C13	H30	1.094532
C13	C14	1.516297
C13	H31	1.094458
C13	C17	1.524522
C14	H33	1.097825
C14	H32	1.100826
C15	H34	1.082190
C16	C20	1.520927
C17	H35	1.094939
C17	H36	1.091503
C17	C21	1.521165
C18	H39	1.090134
C18	H38	1.090120
C18	H37	1.090989
C19	H42	1.089904
C19	H40	1.090701
C19	H41	1.089812
C20	H44	1.086505
C20	H43	1.086681
C21	H45	1.091349
C21	H47	1.091525
C21	H46	1.089960

Total SCF energy

	Value	Units
Total Energy	-1328.97273308	Eh
Nuclear Repulsion	2020.02993377	Eh
Electronic Energy	-3349.00266686	Eh
One Electron Energy	-5831.05729652	Eh
Two Electron Energy	2482.05462966	Eh
Potential Energy	-2653.28386145	Eh
Kinetic Energy	1324.31112837	Eh
Virial Ratio	2.00352002
Dispersion correction	-0.029292102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.08077	-25.44972	0.63104
y	-13.12666	12.09760	-1.02906
z	-15.78458	14.99937	-0.78521
μ [Debye]			3.66031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97273308	Eh
Final Single Point Energy	-1329.00202519
Nuclear Repulsion	2020.02993377	Eh
Dispersion correction	-0.029292102	Eh

Report data

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