amisulbrom_CONF53_water

Title:	amisulbrom_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423427
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_CONF53_water
Br	3.984980	1.486988	-0.548594
S	0.339873	-2.549315	0.443893
S	-3.833434	0.110841	-1.481054
F	-1.578910	1.529158	3.511591
O	-0.420544	-2.867871	1.626034
O	1.114753	-3.558789	-0.228545
O	-3.806944	0.731978	-2.778235
O	-4.854102	-0.826412	-1.104104
N	1.358337	-1.262200	0.832642
N	-2.332616	-0.793489	-1.488792
N	-1.935287	-1.409169	-0.379038
N	-3.613214	1.201837	-0.313283
N	-0.319858	-1.449013	-1.950100
C	0.812962	-0.107076	1.422991
C	2.478616	-0.886954	0.046997
C	1.599760	0.979886	1.029583
C	2.627290	0.450579	0.183424
C	-0.734943	-1.777092	-0.719601
C	-0.276684	0.047861	2.270605
C	3.343114	-1.846235	-0.680946
C	1.304759	2.261071	1.483311
C	-0.535581	1.335851	2.691003
C	0.219557	2.440498	2.318439
C	-1.357039	-0.810114	-2.417868
C	-2.449272	2.077535	-0.462227
C	-3.937229	0.824429	1.065790
H	-0.888779	-0.768949	2.620591
H	3.618597	-2.694558	-0.057761
H	2.877213	-2.225547	-1.589207
H	4.262083	-1.345596	-0.976131
H	1.908863	3.109457	1.191418
H	-0.040701	3.423246	2.687012
H	-1.447053	-0.368862	-3.396787
H	-1.516843	1.575743	-0.191147
H	-2.588156	2.926168	0.201627
H	-2.370667	2.463370	-1.474275
H	-3.174079	0.191290	1.515289
H	-4.896970	0.321424	1.113509
H	-4.020608	1.746137	1.635040

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	1.858310
S2	O6	1.439323
S2	N9	1.686730
S2	O5	1.441239
S2	C18	1.762179
S3	O8	1.436070
S3	N10	1.752235
S3	N12	1.613214
S3	O7	1.438468
F4	C22	1.341368
N9	C15	1.418828
N9	C14	1.407216
N10	C24	1.347297
N10	N11	1.329844
N11	C18	1.300837
N12	C25	1.464169
N12	C26	1.466037
N13	C24	1.304892
N13	C18	1.339425
C14	C19	1.389166
C14	C16	1.398323
C15	C17	1.352668
C15	C20	1.482389
C16	C17	1.432469
C16	C21	1.390802
C19	C22	1.379377
C19	H27	1.079041
C20	H30	1.087326
C20	H29	1.088981
C20	H28	1.088073
C21	C23	1.381049
C21	H31	1.081620
C22	C23	1.388986
C23	H32	1.081376
C24	H33	1.077538
C25	H34	1.093025
C25	H36	1.085951
C25	H35	1.086356
C26	H38	1.084617
C26	H39	1.086528
C26	H37	1.088720

Solvation input


CPCM Dielectric	-0.03254930Eh
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	-4548.39974976	Eh
Nuclear Repulsion	3562.79491380	Eh
Electronic Energy	-8111.19466356	Eh
One Electron Energy	-13383.12412725	Eh
Two Electron Energy	5271.92946369	Eh
Potential Energy	-9086.77406930	Eh
Kinetic Energy	4538.37431954	Eh
Virial Ratio	2.00220904
Dispersion correction	-0.028458558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.27935	43.74162	0.46227
y	-7.35395	10.46557	3.11162
z	4.86641	-4.94151	-0.07510
μ [Debye]			7.99818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39974976	Eh
Final Single Point Energy	-4548.42820832
CPCM Dielectric	-0.0325493	Eh
Nuclear Repulsion	3562.7949138	Eh
Dispersion correction	-0.028458558	Eh

Report data

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