butachlor_CONF480_gas

Title:	butachlor_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368834
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_CONF480_gas
Cl	-2.602092	2.248071	1.172029
O	2.235269	0.215982	-1.186482
O	0.728122	2.477704	0.949608
N	0.071814	0.692739	-0.284960
C	-0.774802	-0.443083	-0.455614
C	-0.458151	-1.648652	0.180094
C	-1.882858	-0.335281	-1.309958
C	0.731003	-1.817983	1.087913
C	-2.190908	0.943112	-2.049798
C	1.061506	0.941311	-1.323969
C	-1.285849	-2.746271	-0.035300
C	-2.679620	-1.458827	-1.495425
C	4.494281	-0.035560	-0.487675
C	3.232017	0.795799	-0.365151
C	-2.387994	-2.654904	-0.862706
C	-0.027741	1.549118	0.774527
C	4.386901	-1.443601	0.096073
C	0.355228	-2.047140	2.549937
C	-3.675619	1.238683	-2.221853
C	-1.183791	1.319507	1.736446
C	4.334577	-1.470159	1.618119
H	1.398025	-0.963455	1.013815
H	1.313215	-2.673148	0.734637
H	-1.717872	0.898959	-3.037199
H	-1.729025	1.786468	-1.539287
H	1.249276	2.018271	-1.363314
H	0.616773	0.627919	-2.268799
H	-1.050987	-3.688446	0.445769
H	-3.541506	-1.403501	-2.146732
H	5.304659	0.505287	0.010922
H	4.769072	-0.092082	-1.544184
H	2.905010	0.855776	0.679480
H	3.429715	1.826779	-0.685078
H	-3.019255	-3.518982	-1.023876
H	3.509004	-1.942811	-0.319743
H	5.248359	-2.027338	-0.236669
H	-0.164705	-1.187981	2.974765
H	1.248667	-2.217276	3.151229
H	-0.294758	-2.913594	2.672179
H	-4.169924	0.533864	-2.890015
H	-3.811935	2.231596	-2.648991
H	-4.190905	1.213571	-1.262542
H	-1.492947	0.282703	1.829286
H	-0.902483	1.711155	2.710653
H	5.249292	-1.062611	2.051761
H	4.219096	-2.487786	1.992755
H	3.502468	-0.886008	2.013473

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	1.786722
O2	C10	1.386623
O2	C14	1.415726
O3	C16	1.210064
N4	C10	1.456303
N4	C16	1.365946
N4	C5	1.426875
C5	C6	1.399210
C5	C7	1.403322
C6	C11	1.391491
C6	C8	1.505621
C7	C12	1.389814
C7	C9	1.508823
C8	C18	1.526838
C8	H22	1.086567
C8	H23	1.093198
C9	H25	1.088672
C9	C19	1.523592
C9	H24	1.095752
C10	H26	1.093914
C10	H27	1.090278
C11	H28	1.083643
C11	C15	1.381185
C12	C15	1.384189
C12	H29	1.081716
C13	C14	1.516404
C13	H30	1.094453
C13	H31	1.093122
C13	C17	1.528029
C14	H33	1.097432
C14	H32	1.096259
C15	H34	1.082172
C16	C20	1.521335
C17	H35	1.092161
C17	H36	1.092509
C17	C21	1.523177
C18	H38	1.090290
C18	H37	1.090396
C18	H39	1.090031
C19	H41	1.089452
C19	H40	1.089747
C19	H42	1.089233
C20	H43	1.085891
C20	H44	1.087015
C21	H47	1.090845
C21	H46	1.090529
C21	H45	1.091258

Total SCF energy

	Value	Units
Total Energy	-1328.97526018	Eh
Nuclear Repulsion	1993.13458593	Eh
Electronic Energy	-3322.10984611	Eh
One Electron Energy	-5777.22167266	Eh
Two Electron Energy	2455.11182655	Eh
Potential Energy	-2653.28479808	Eh
Kinetic Energy	1324.30953789	Eh
Virial Ratio	2.00352314
Dispersion correction	-0.028515843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39785	-20.46216	-0.06431
y	-15.35817	14.28846	-1.06971
z	-0.66310	0.45958	-0.20352
μ [Debye]			2.77259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97526018	Eh
Final Single Point Energy	-1329.00377602
Nuclear Repulsion	1993.13458593	Eh
Dispersion correction	-0.028515843	Eh

Report data

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