amisulbrom_CONF42_water

Title:	amisulbrom_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423432
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_CONF42_water
Br	-0.277071	-0.696551	3.403277
S	2.064364	-1.112812	-1.581249
S	-2.991132	0.530648	-1.837959
F	3.173543	4.113772	-0.108580
O	2.373320	-2.520641	-1.567407
O	2.931939	-0.195572	-2.278602
O	-2.801867	1.907822	-2.201958
O	-3.989198	-0.285831	-2.475426
N	1.905325	-0.575843	-0.000836
N	-1.510390	-0.294263	-2.298040
N	-0.429026	-0.162442	-1.540765
N	-3.034313	0.382963	-0.240789
N	-0.022234	-1.516183	-3.293037
C	1.996532	0.776788	0.371184
C	1.099799	-1.261071	0.943532
C	1.299045	0.922243	1.575868
C	0.754815	-0.363146	1.893078
C	0.413980	-0.917872	-2.179566
C	2.653929	1.847131	-0.221290
C	0.762664	-2.701673	0.852093
C	1.238176	2.158601	2.210794
C	2.558437	3.054250	0.437196
C	1.871567	3.238874	1.630685
C	-1.260328	-1.101534	-3.343696
C	-3.067528	-0.967941	0.318499
C	-2.365660	1.385042	0.593337
H	3.220136	1.777397	-1.135854
H	0.170415	-2.947358	-0.030587
H	1.653656	-3.327182	0.842576
H	0.170697	-2.987719	1.717562
H	0.704204	2.280179	3.143521
H	1.842163	4.215453	2.094046
H	-1.987837	-1.353734	-4.097417
H	-3.623386	-1.649966	-0.318047
H	-3.577651	-0.921946	1.277328
H	-2.061125	-1.360596	0.471973
H	-2.548665	2.388163	0.224094
H	-1.293549	1.210742	0.661558
H	-2.804796	1.315340	1.585144

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	1.859206
S2	N9	1.676703
S2	O5	1.441398
S2	C18	1.766282
S2	O6	1.442330
S3	N10	1.756346
S3	N12	1.604565
S3	O7	1.436985
S3	O8	1.438450
F4	C22	1.341199
N9	C14	1.405819
N9	C15	1.417829
N10	N11	1.326722
N10	C24	1.344475
N11	C18	1.299769
N12	C26	1.465273
N12	C25	1.462480
N13	C24	1.306666
N13	C18	1.337190
C14	C16	1.399610
C14	C19	1.388823
C15	C17	1.351636
C15	C20	1.482348
C16	C21	1.391193
C16	C17	1.431445
C19	C22	1.378354
C19	H27	1.077906
C20	H30	1.086869
C20	H29	1.088678
C20	H28	1.090983
C21	H31	1.081613
C21	C23	1.380109
C22	C23	1.389350
C23	H32	1.081330
C24	H33	1.077483
C25	H36	1.091137
C25	H35	1.087058
C25	H34	1.085968
C26	H38	1.088327
C26	H37	1.084474
C26	H39	1.086913

Solvation input


CPCM Dielectric	-0.03400729Eh
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	-4548.39856690	Eh
Nuclear Repulsion	3611.92468804	Eh
Electronic Energy	-8160.32325493	Eh
One Electron Energy	-13480.85576049	Eh
Two Electron Energy	5320.53250555	Eh
Potential Energy	-9086.78350636	Eh
Kinetic Energy	4538.38493946	Eh
Virial Ratio	2.00220643
Dispersion correction	-0.028879021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.00443	7.65240	-2.35203
y	1.24875	-1.78375	-0.53500
z	-25.47719	27.93207	2.45488
μ [Debye]			8.74788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.3985669	Eh
Final Single Point Energy	-4548.42744592
CPCM Dielectric	-0.03400729	Eh
Nuclear Repulsion	3611.92468804	Eh
Dispersion correction	-0.028879021	Eh

Report data

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