amisulbrom_CONF38_water

Title:	amisulbrom_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423436
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_CONF38_water
Br	4.581189	1.183260	-0.000672
S	0.309291	-2.396953	0.225812
S	-4.110876	-0.103283	-1.658097
F	-1.487519	1.758067	3.215476
O	-0.444313	-2.780234	1.393937
O	1.008425	-3.382018	-0.557977
O	-4.070690	0.858704	-2.727070
O	-4.855972	-1.327034	-1.761842
N	1.403578	-1.212362	0.694271
N	-2.430844	-0.594958	-1.561168
N	-2.026565	-1.362147	-0.555175
N	-4.411580	0.613811	-0.252479
N	-0.311258	-0.851578	-1.924525
C	0.954903	-0.055650	1.345800
C	2.665912	-0.958224	0.108175
C	1.947649	0.918486	1.197249
C	2.995319	0.314705	0.431342
C	-0.760454	-1.474515	-0.828902
C	-0.228095	0.198742	2.029092
C	3.462269	-1.963286	-0.634662
C	1.777758	2.180872	1.756206
C	-0.357793	1.467350	2.553495
C	0.609600	2.458139	2.437951
C	-1.400965	-0.290656	-2.372596
C	-3.677980	1.841994	0.050031
C	-4.740960	-0.198746	0.920572
H	-1.008556	-0.530916	2.186597
H	4.464152	-1.574337	-0.798685
H	3.559460	-2.894654	-0.080208
H	3.039102	-2.189184	-1.612433
H	2.540908	2.941128	1.659087
H	0.442602	3.430889	2.879789
H	-1.487741	0.323532	-3.253394
H	-4.269539	2.412071	0.761817
H	-3.541744	2.456327	-0.834292
H	-2.704515	1.629707	0.496136
H	-5.367469	0.408823	1.568706
H	-3.847900	-0.495069	1.470382
H	-5.304320	-1.083409	0.645712

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	1.859034
S2	O5	1.441991
S2	O6	1.439954
S2	N9	1.679337
S2	C18	1.762858
S3	O7	1.438658
S3	N12	1.606365
S3	N10	1.753182
S3	O8	1.436488
F4	C22	1.341274
N9	C14	1.401350
N9	C15	1.414773
N10	N11	1.328173
N10	C24	1.345981
N11	C18	1.300227
N12	C25	1.462229
N12	C26	1.464510
N13	C24	1.304938
N13	C18	1.337990
C14	C16	1.398768
C14	C19	1.389636
C15	C20	1.481938
C15	C17	1.353992
C16	C21	1.391012
C16	C17	1.431355
C19	C22	1.378835
C19	H27	1.079967
C20	H28	1.087177
C20	H30	1.089099
C20	H29	1.088261
C21	C23	1.380669
C21	H31	1.081582
C22	C23	1.389555
C23	H32	1.081366
C24	H33	1.077294
C25	H36	1.091655
C25	H34	1.087000
C25	H35	1.085354
C26	H38	1.089796
C26	H39	1.084228
C26	H37	1.087075

Solvation input


CPCM Dielectric	-0.03300737Eh
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	-4548.40097199	Eh
Nuclear Repulsion	3487.01783769	Eh
Electronic Energy	-8035.41880968	Eh
One Electron Energy	-13232.11446172	Eh
Two Electron Energy	5196.69565203	Eh
Potential Energy	-9086.78308671	Eh
Kinetic Energy	4538.38211472	Eh
Virial Ratio	2.00220758
Dispersion correction	-0.025761194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.86030	53.52426	-0.33605
y	-7.91739	10.68502	2.76763
z	1.68536	-1.14306	0.54230
μ [Debye]			7.21924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40097199	Eh
Final Single Point Energy	-4548.42673318
CPCM Dielectric	-0.03300737	Eh
Nuclear Repulsion	3487.01783769	Eh
Dispersion correction	-0.025761194	Eh

Report data

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