amisulbrom_CONF71_water

Title:	amisulbrom_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423417
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_CONF71_water
Br	0.475287	-1.350440	3.512817
S	1.982439	-0.950243	-1.817766
S	-3.243031	-0.098642	-1.381608
F	1.655580	4.265121	-0.290888
O	2.245165	-2.357989	-1.974861
O	2.839495	0.014584	-2.462747
O	-3.963447	0.648871	-2.377454
O	-3.654754	-1.414339	-0.977164
N	1.925561	-0.582991	-0.183915
N	-1.681488	-0.300367	-2.154650
N	-0.634204	-0.638978	-1.414201
N	-2.921147	0.797292	-0.085721
N	-0.021790	-0.273459	-3.548194
C	1.674798	0.733506	0.239244
C	1.513745	-1.481193	0.833295
C	1.156288	0.663660	1.535695
C	1.081279	-0.726562	1.869261
C	0.318060	-0.597918	-2.296841
C	1.854171	1.947251	-0.412398
C	1.623850	-2.955685	0.739919
C	0.806253	1.825224	2.216001
C	1.493211	3.072159	0.299376
C	0.974958	3.043167	1.588215
C	-1.308679	-0.082112	-3.428006
C	-2.544486	0.129254	1.164114
C	-2.290355	2.098364	-0.310508
H	2.262023	2.048066	-1.406252
H	2.635507	-3.273040	0.492765
H	1.367963	-3.394575	1.701102
H	0.943322	-3.379715	0.002704
H	0.404980	1.785010	3.219664
H	0.712219	3.966058	2.086690
H	-1.987400	0.205879	-4.213313
H	-2.634515	0.870959	1.953311
H	-1.522055	-0.242198	1.138728
H	-3.227135	-0.681884	1.393678
H	-1.205371	2.011350	-0.392096
H	-2.528456	2.734560	0.537497
H	-2.680333	2.579072	-1.203041

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	1.859496
S2	O6	1.442718
S2	O5	1.440643
S2	N9	1.675583
S2	C18	1.767428
S3	O8	1.436715
S3	N10	1.754053
S3	O7	1.438570
S3	N12	1.607989
F4	C22	1.340870
N9	C15	1.418124
N9	C14	1.405386
N10	N11	1.326547
N10	C24	1.344640
N11	C18	1.299056
N12	C25	1.466368
N12	C26	1.463289
N13	C18	1.336659
N13	C24	1.306576
C14	C19	1.389240
C14	C16	1.398040
C15	C20	1.481543
C15	C17	1.352672
C16	C21	1.390889
C16	C17	1.431646
C19	C22	1.379251
C19	H27	1.079005
C20	H28	1.088691
C20	H29	1.087187
C20	H30	1.089223
C21	C23	1.380566
C21	H31	1.081655
C22	C23	1.389436
C23	H32	1.081313
C24	H33	1.077176
C25	H34	1.086767
C25	H36	1.084737
C25	H35	1.088111
C26	H38	1.086531
C26	H39	1.086176
C26	H37	1.091521

Solvation input


CPCM Dielectric	-0.03323531Eh
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	-4548.39916659	Eh
Nuclear Repulsion	3622.19901068	Eh
Electronic Energy	-8170.59817727	Eh
One Electron Energy	-13501.41146413	Eh
Two Electron Energy	5330.81328686	Eh
Potential Energy	-9086.79094861	Eh
Kinetic Energy	4538.39178202	Eh
Virial Ratio	2.00220505
Dispersion correction	-0.029477156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01011	11.53978	-1.47033
y	13.58807	-12.16879	1.41928
z	-27.41985	29.52611	2.10626
μ [Debye]			7.45945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39916659	Eh
Final Single Point Energy	-4548.42864375
CPCM Dielectric	-0.03323531	Eh
Nuclear Repulsion	3622.19901068	Eh
Dispersion correction	-0.029477156	Eh

Report data

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