amisulbrom_CONF34_water

Title:	amisulbrom_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423437
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_CONF34_water
Br	3.857034	-0.429485	2.722361
S	0.854745	-1.109315	-1.920049
S	-4.309792	-0.537693	-0.721951
F	-0.458953	3.931054	-0.414264
O	1.393979	-2.422745	-2.160415
O	0.671346	-0.176578	-3.004522
O	-4.866588	-1.338452	-1.777500
O	-4.760371	-0.663722	0.638817
N	1.798176	-0.350406	-0.754030
N	-2.632976	-1.038265	-0.583845
N	-1.760571	-0.706207	-1.528096
N	-4.235055	0.999151	-1.172557
N	-0.779024	-1.935566	0.085531
C	1.399678	0.887653	-0.229912
C	2.644599	-0.997849	0.177399
C	2.018443	1.033865	1.015687
C	2.790344	-0.153208	1.225287
C	-0.679918	-1.263856	-1.067340
C	0.551886	1.859034	-0.747561
C	3.282768	-2.315992	-0.048182
C	1.806363	2.181813	1.771870
C	0.359397	2.971602	0.043811
C	0.962149	3.158224	1.281544
C	-2.039582	-1.768298	0.378346
C	-3.594094	1.949318	-0.265471
C	-4.129704	1.341926	-2.592578
H	0.075875	1.794849	-1.714505
H	4.043002	-2.479564	0.711621
H	2.571845	-3.138092	0.021966
H	3.773550	-2.368497	-1.018056
H	2.285128	2.313684	2.732662
H	0.769510	4.059969	1.846387
H	-2.550758	-2.151744	1.245783
H	-2.526453	2.032520	-0.471446
H	-3.736126	1.672448	0.774544
H	-4.055556	2.921628	-0.417969
H	-4.556769	2.334280	-2.714225
H	-4.701610	0.656624	-3.208181
H	-3.093956	1.358210	-2.928435

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	1.858867
S2	O6	1.442122
S2	N9	1.680954
S2	O5	1.440016
S2	C18	1.762438
S3	N10	1.755380
S3	O7	1.437157
S3	O8	1.438956
S3	N12	1.603284
F4	C22	1.341670
N9	C15	1.415335
N9	C14	1.402245
N10	C24	1.345688
N10	N11	1.327766
N11	C18	1.300415
N12	C26	1.464600
N12	C25	1.461661
N13	C24	1.304885
N13	C18	1.337957
C14	C16	1.398487
C14	C19	1.389350
C15	C20	1.481772
C15	C17	1.353783
C16	C17	1.431400
C16	C21	1.390890
C19	H27	1.079670
C19	C22	1.378814
C20	H29	1.089119
C20	H28	1.087204
C20	H30	1.088246
C21	H31	1.081539
C21	C23	1.380759
C22	C23	1.389288
C23	H32	1.081342
C24	H33	1.077394
C25	H34	1.090507
C25	H36	1.087009
C25	H35	1.085570
C26	H38	1.084289
C26	H39	1.088962
C26	H37	1.087175

Solvation input


CPCM Dielectric	-0.03197276Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39994189	Eh
Nuclear Repulsion	3486.33999138	Eh
Electronic Energy	-8034.73993327	Eh
One Electron Energy	-13230.83192577	Eh
Two Electron Energy	5196.09199250	Eh
Potential Energy	-9086.78399214	Eh
Kinetic Energy	4538.38405025	Eh
Virial Ratio	2.00220693
Dispersion correction	-0.025619327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.47973	45.77222	-0.70751
y	8.81293	-6.92323	1.88970
z	-29.64537	31.04892	1.40355
μ [Debye]			6.24759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39994189	Eh
Final Single Point Energy	-4548.42556122
CPCM Dielectric	-0.03197276	Eh
Nuclear Repulsion	3486.33999138	Eh
Dispersion correction	-0.025619327	Eh

Report data

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