amisulbrom_CONF88_water

Title:	amisulbrom_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423406
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_CONF88_water
Br	2.947458	1.838940	-0.929714
S	0.415840	-2.703292	0.680973
S	-3.401993	0.216678	-1.558328
F	-1.162533	0.940951	4.516542
O	-0.360194	-3.005717	1.857165
O	1.282589	-3.688824	0.089682
O	-3.473694	0.429968	-2.978342
O	-4.503715	-0.312636	-0.806881
N	1.336204	-1.325667	1.022720
N	-2.129671	-0.983489	-1.441518
N	-1.670167	-1.330283	-0.244283
N	-2.784910	1.505813	-0.814377
N	-0.432522	-2.255072	-1.882104
C	0.760962	-0.272790	1.763635
C	2.137739	-0.760073	-0.009844
C	1.204388	0.931688	1.210274
C	2.052783	0.583486	0.107265
C	-0.661724	-2.084315	-0.574631
C	-0.042614	-0.302079	2.895099
C	2.971115	-1.565699	-0.934886
C	0.828794	2.147346	1.770852
C	-0.391708	0.924887	3.419727
C	0.015405	2.141755	2.886661
C	-1.381765	-1.532813	-2.415607
C	-2.875362	1.586041	0.646206
C	-1.552322	2.055310	-1.377761
H	-0.372084	-1.209634	3.375278
H	3.547192	-2.316461	-0.397452
H	2.390137	-2.069266	-1.706381
H	3.676884	-0.912363	-1.442290
H	1.169850	3.085256	1.354115
H	-0.296683	3.067637	3.349832
H	-1.563491	-1.393682	-3.468453
H	-2.110292	0.985560	1.136890
H	-3.855594	1.280753	0.995022
H	-2.737184	2.629269	0.916452
H	-1.598606	2.110209	-2.460994
H	-0.673932	1.478302	-1.077523
H	-1.442238	3.068817	-1.001707

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	1.857938
S2	O6	1.439497
S2	N9	1.691659
S2	O5	1.441221
S2	C18	1.766584
S3	O8	1.434795
S3	N10	1.752954
S3	O7	1.437732
S3	N12	1.611249
F4	C22	1.340684
N9	C15	1.424269
N9	C14	1.410109
N10	N11	1.328451
N10	C24	1.345351
N11	C18	1.301788
N12	C25	1.465579
N12	C26	1.462403
N13	C24	1.306654
N13	C18	1.338349
C14	C19	1.388093
C14	C16	1.397713
C15	C17	1.351326
C15	C20	1.482987
C16	C17	1.434450
C16	C21	1.390375
C19	C22	1.379328
C19	H27	1.078322
C20	H28	1.088276
C20	H29	1.089183
C20	H30	1.087390
C21	C23	1.380820
C21	H31	1.081510
C22	C23	1.389485
C23	H32	1.081288
C24	H33	1.077435
C25	H36	1.086485
C25	H35	1.084310
C25	H34	1.089349
C26	H39	1.086615
C26	H37	1.085610
C26	H38	1.093000

Solvation input


CPCM Dielectric	-0.03356880Eh
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	-4548.39778104	Eh
Nuclear Repulsion	3619.60358905	Eh
Electronic Energy	-8168.00137008	Eh
One Electron Energy	-13496.44276320	Eh
Two Electron Energy	5328.44139312	Eh
Potential Energy	-9086.78520415	Eh
Kinetic Energy	4538.38742311	Eh
Virial Ratio	2.00220571
Dispersion correction	-0.029527795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.78555	30.63481	0.84926
y	-8.68767	11.95444	3.26677
z	3.94350	-4.84350	-0.90000
μ [Debye]			8.87923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39778104	Eh
Final Single Point Energy	-4548.42730883
CPCM Dielectric	-0.0335688	Eh
Nuclear Repulsion	3619.60358905	Eh
Dispersion correction	-0.029527795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License