amisulbrom_CONF18_gas

Title:	amisulbrom_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423517
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13BrFN5O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
amisulbrom_CONF18_gas
Br	3.262405	0.490866	2.706880
S	0.847835	-1.719630	-1.815425
S	-4.225210	-0.612418	-0.559573
F	-0.524284	3.549645	-2.172264
O	1.514094	-2.981128	-1.665010
O	0.646352	-1.100614	-3.096209
O	-4.862189	-1.174386	-1.711083
O	-4.701701	-0.802903	0.782315
N	1.633807	-0.586841	-0.832334
N	-2.638614	-1.358837	-0.467502
N	-1.756185	-1.154689	-1.440679
N	-3.879465	0.941471	-0.824248
N	-0.850618	-2.375962	0.216253
C	1.217364	0.747694	-0.794058
C	2.340394	-0.886303	0.352258
C	1.694543	1.301189	0.400367
C	2.395384	0.255709	1.079523
C	-0.708928	-1.786474	-0.984066
C	0.462621	1.492603	-1.693879
C	2.924758	-2.213771	0.666301
C	1.434410	2.632198	0.708263
C	0.214194	2.801235	-1.339936
C	0.681194	3.387117	-0.168417
C	-2.085644	-2.088149	0.526355
C	-3.177217	1.673101	0.221998
C	-3.653658	1.416840	-2.186279
H	0.100622	1.101855	-2.632188
H	3.558120	-2.580683	-0.138579
H	3.533414	-2.128417	1.562908
H	2.155013	-2.961546	0.853970
H	1.812316	3.068190	1.623204
H	0.457743	4.424737	0.038148
H	-2.612495	-2.375146	1.421660
H	-3.396244	2.731388	0.093686
H	-2.094449	1.535289	0.159102
H	-3.528890	1.378109	1.206280
H	-3.997284	2.448494	-2.237409
H	-4.225602	0.831993	-2.898391
H	-2.598609	1.376665	-2.455716

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C17	1.858848
S2	O5	1.434539
S2	O6	1.436727
S2	N9	1.693349
S2	C18	1.766108
S3	N10	1.755820
S3	O7	1.430918
S3	O8	1.436660
S3	N12	1.613742
F4	C22	1.340984
N9	C15	1.411453
N9	C14	1.398525
N10	C24	1.351082
N10	N11	1.329448
N11	C18	1.305525
N12	C25	1.457074
N12	C26	1.460169
N13	C24	1.305484
N13	C18	1.344745
C14	C19	1.390757
C14	C16	1.400253
C15	C17	1.355039
C15	C20	1.484007
C16	C17	1.430196
C16	C21	1.390703
C19	H27	1.078958
C19	C22	1.378227
C20	H28	1.087936
C20	H29	1.087038
C20	H30	1.089447
C21	H31	1.081674
C21	C23	1.380509
C22	C23	1.390613
C23	H32	1.081321
C24	H33	1.077734
C25	H35	1.093314
C25	H34	1.088305
C25	H36	1.086050
C26	H38	1.084560
C26	H39	1.089651
C26	H37	1.088578

Total SCF energy

	Value	Units
Total Energy	-4548.38003747	Eh
Nuclear Repulsion	3530.92346934	Eh
Electronic Energy	-8079.30350680	Eh
One Electron Energy	-13319.43829267	Eh
Two Electron Energy	5240.13478587	Eh
Potential Energy	-9086.73281916	Eh
Kinetic Energy	4538.35278169	Eh
Virial Ratio	2.00220945
Dispersion correction	-0.027137015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.82228	39.43579	-0.38649
y	0.47381	0.90790	1.38171
z	-25.99738	27.12359	1.12621
μ [Debye]			4.63615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.38003747	Eh
Final Single Point Energy	-4548.40717448
Nuclear Repulsion	3530.92346934	Eh
Dispersion correction	-0.027137015	Eh

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