amisulbrom_CONF86_water

Title:	amisulbrom_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423408
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_CONF86_water
Br	3.487087	1.896537	-0.701594
S	0.545464	-2.652529	0.573625
S	-2.837962	0.461621	-2.080477
F	-1.340858	1.078630	4.133437
O	-0.002727	-3.032072	1.853722
O	1.402343	-3.569076	-0.133989
O	-1.928667	0.982198	-3.063552
O	-4.158953	0.011576	-2.431216
N	1.338988	-1.192732	0.775234
N	-2.103451	-1.015157	-1.488880
N	-0.979533	-0.935467	-0.786928
N	-2.873490	1.426248	-0.794910
N	-1.692765	-3.066435	-0.922671
C	0.834774	-0.163563	1.587026
C	2.262163	-0.645772	-0.149550
C	1.496135	1.013390	1.218587
C	2.373049	0.670094	0.141877
C	-0.792542	-2.182465	-0.476719
C	-0.140377	-0.170692	2.576872
C	2.957931	-1.427076	-1.199176
C	1.206584	2.214196	1.859568
C	-0.403392	1.043632	3.174597
C	0.243117	2.229313	2.847444
C	-2.523937	-2.290907	-1.565853
C	-3.636335	0.973019	0.368129
C	-1.689943	2.224012	-0.461315
H	-0.679074	-1.050703	2.891410
H	3.540813	-2.246901	-0.783739
H	2.267485	-1.836980	-1.936371
H	3.643670	-0.773814	-1.732420
H	1.714572	3.128659	1.584452
H	-0.012364	3.145873	3.361179
H	-3.414025	-2.601773	-2.087154
H	-3.014652	0.382792	1.044299
H	-4.505500	0.390144	0.078573
H	-3.990752	1.853077	0.898901
H	-1.238625	2.649260	-1.351269
H	-0.949787	1.639241	0.082002
H	-2.027485	3.045430	0.165420

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	1.859217
S2	N9	1.673719
S2	O5	1.443335
S2	O6	1.440492
S2	C18	1.764778
S3	N12	1.607622
S3	O7	1.436751
S3	O8	1.438949
S3	N10	1.752246
F4	C22	1.341433
N9	C15	1.416560
N9	C14	1.404431
N10	C24	1.345463
N10	N11	1.327508
N11	C18	1.298537
N12	C26	1.465775
N12	C25	1.462877
N13	C18	1.338162
N13	C24	1.306129
C14	C19	1.389520
C14	C16	1.399416
C15	C20	1.481973
C15	C17	1.352305
C16	C17	1.430432
C16	C21	1.391629
C19	H27	1.078679
C19	C22	1.378780
C20	H28	1.088325
C20	H29	1.090043
C20	H30	1.086894
C21	C23	1.379999
C21	H31	1.081658
C22	C23	1.389548
C23	H32	1.081331
C24	H33	1.077334
C25	H36	1.087121
C25	H35	1.085833
C25	H34	1.091817
C26	H38	1.088569
C26	H37	1.084685
C26	H39	1.086949

Solvation input


CPCM Dielectric	-0.03348061Eh
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	-4548.39970097	Eh
Nuclear Repulsion	3586.23438001	Eh
Electronic Energy	-8134.63408097	Eh
One Electron Energy	-13429.84828784	Eh
Two Electron Energy	5295.21420687	Eh
Potential Energy	-9086.78868794	Eh
Kinetic Energy	4538.38898697	Eh
Virial Ratio	2.00220579
Dispersion correction	-0.028116532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.44888	38.42680	-1.02208
y	-11.38511	13.65321	2.26810
z	4.77574	-4.46454	0.31120
μ [Debye]			6.37266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39970097	Eh
Final Single Point Energy	-4548.4278175
CPCM Dielectric	-0.03348061	Eh
Nuclear Repulsion	3586.23438001	Eh
Dispersion correction	-0.028116532	Eh

Report data

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