amisulbrom_CONF52_water

Title:	amisulbrom_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423428
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_CONF52_water
Br	2.405808	-1.492418	3.120802
S	1.414430	-0.431469	-2.205537
S	-3.799063	0.035337	-1.317039
F	-0.166157	4.200188	0.223323
O	2.135872	-1.578267	-2.690698
O	1.405275	0.807565	-2.941341
O	-4.197719	0.519695	-2.609028
O	-4.536159	-0.985568	-0.621013
N	1.956871	-0.082655	-0.645880
N	-2.249618	-0.749739	-1.554805
N	-1.221497	-0.040198	-2.009163
N	-3.453902	1.268646	-0.340102
N	-0.566537	-2.102824	-1.380874
C	1.371844	0.979777	0.069282
C	2.349918	-1.088842	0.275484
C	1.423198	0.653137	1.428098
C	2.042929	-0.635642	1.512159
C	-0.253338	-0.900306	-1.880808
C	0.838037	2.184015	-0.371718
C	3.051323	-2.338121	-0.105849
C	0.933538	1.537532	2.383174
C	0.358650	3.027367	0.608769
C	0.388796	2.736200	1.966444
C	-1.848945	-1.977500	-1.171993
C	-2.822809	0.930423	0.936413
C	-3.024729	2.539526	-0.931306
H	0.803855	2.485838	-1.406838
H	2.389513	-3.065115	-0.574424
H	3.880753	-2.144814	-0.782995
H	3.460588	-2.804609	0.787021
H	0.973164	1.298802	3.437332
H	-0.004054	3.445938	2.681511
H	-2.507302	-2.729449	-0.769440
H	-1.748653	0.759149	0.829465
H	-3.282930	0.056258	1.387654
H	-2.974248	1.766691	1.613574
H	-3.134266	3.297653	-0.160454
H	-3.666248	2.817894	-1.760655
H	-1.989034	2.514289	-1.265779

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	1.858354
S2	N9	1.687733
S2	O5	1.439099
S2	O6	1.441075
S2	C18	1.762585
S3	O7	1.436233
S3	O8	1.438753
S3	N10	1.753185
S3	N12	1.610774
F4	C22	1.341454
N9	C14	1.408004
N9	C15	1.419792
N10	N11	1.329256
N10	C24	1.347027
N11	C18	1.301381
N12	C26	1.465895
N12	C25	1.463613
N13	C18	1.339432
N13	C24	1.305338
C14	C19	1.389108
C14	C16	1.398468
C15	C20	1.482593
C15	C17	1.352404
C16	C21	1.390716
C16	C17	1.432510
C19	C22	1.379279
C19	H27	1.078767
C20	H30	1.087348
C20	H28	1.089071
C20	H29	1.088048
C21	H31	1.081578
C21	C23	1.381019
C22	C23	1.388873
C23	H32	1.081379
C24	H33	1.077455
C25	H34	1.092970
C25	H36	1.086658
C25	H35	1.086045
C26	H37	1.086723
C26	H39	1.088657
C26	H38	1.084830

Solvation input


CPCM Dielectric	-0.03263544Eh
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	-4548.39992007	Eh
Nuclear Repulsion	3570.92784725	Eh
Electronic Energy	-8119.32776732	Eh
One Electron Energy	-13399.34199122	Eh
Two Electron Energy	5280.01422391	Eh
Potential Energy	-9086.77102737	Eh
Kinetic Energy	4538.37110730	Eh
Virial Ratio	2.00220978
Dispersion correction	-0.028603355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54716	28.81184	-0.73532
y	17.15555	-16.58696	0.56859
z	-25.37625	28.35794	2.98169
μ [Debye]			7.93858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39992007	Eh
Final Single Point Energy	-4548.42852342
CPCM Dielectric	-0.03263544	Eh
Nuclear Repulsion	3570.92784725	Eh
Dispersion correction	-0.028603355	Eh

Report data

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