amisulbrom_CONF41_water

Title:	amisulbrom_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423433
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_CONF41_water
Br	4.520198	1.207634	-0.070551
S	0.302518	-2.419403	0.260354
S	-4.063553	-0.035316	-1.631735
F	-1.533383	1.767894	3.176469
O	-0.460405	-2.782188	1.429041
O	1.009350	-3.420716	-0.495290
O	-4.000876	0.916089	-2.709255
O	-4.865432	-1.224338	-1.714628
N	1.390159	-1.222827	0.716023
N	-2.404552	-0.596824	-1.556003
N	-2.013772	-1.352070	-0.535439
N	-4.303364	0.703734	-0.224711
N	-0.299528	-0.935306	-1.937039
C	0.928435	-0.056328	1.342315
C	2.641258	-0.960964	0.109019
C	1.902823	0.930171	1.158913
C	2.953286	0.324325	0.398238
C	-0.755733	-1.514833	-0.820462
C	-0.252755	0.196878	2.028813
C	3.441812	-1.968709	-0.625724
C	1.715081	2.204858	1.683288
C	-0.402297	1.478231	2.516011
C	0.546366	2.482040	2.364278
C	-1.374550	-0.347190	-2.385946
C	-3.490938	1.887716	0.054922
C	-4.653609	-0.088719	0.956454
H	-1.018104	-0.542054	2.213509
H	3.548328	-2.893536	-0.062453
H	3.014950	-2.207645	-1.598843
H	4.439882	-1.574526	-0.799573
H	2.463632	2.975467	1.557696
H	0.364843	3.464717	2.777527
H	-1.451186	0.247220	-3.281071
H	-4.003466	2.464552	0.820679
H	-3.390529	2.518358	-0.822664
H	-2.498362	1.621092	0.422190
H	-5.284866	-0.931339	0.695875
H	-5.219508	0.558142	1.621797
H	-3.769248	-0.448767	1.481269

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	1.858820
S2	O5	1.442045
S2	O6	1.439874
S2	N9	1.679997
S2	C18	1.762471
S3	O7	1.438801
S3	N12	1.607302
S3	N10	1.753086
S3	O8	1.436543
F4	C22	1.341441
N9	C14	1.402195
N9	C15	1.415018
N10	N11	1.328404
N10	C24	1.346115
N11	C18	1.300151
N12	C25	1.462889
N12	C26	1.464856
N13	C24	1.305017
N13	C18	1.338177
C14	C16	1.398660
C14	C19	1.389461
C15	C20	1.481986
C15	C17	1.353875
C16	C21	1.391058
C16	C17	1.431485
C19	C22	1.378982
C19	H27	1.079765
C20	H30	1.087082
C20	H29	1.089157
C20	H28	1.088083
C21	C23	1.380751
C21	H31	1.081638
C22	C23	1.389466
C23	H32	1.081378
C24	H33	1.077240
C25	H36	1.091413
C25	H34	1.087110
C25	H35	1.085333
C26	H39	1.089569
C26	H37	1.084618
C26	H38	1.086900

Solvation input


CPCM Dielectric	-0.03263623Eh
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	-4548.40064466	Eh
Nuclear Repulsion	3500.67026288	Eh
Electronic Energy	-8049.07090754	Eh
One Electron Energy	-13259.32105176	Eh
Two Electron Energy	5210.25014422	Eh
Potential Energy	-9086.78228098	Eh
Kinetic Energy	4538.38163631	Eh
Virial Ratio	2.00220762
Dispersion correction	-0.026259895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.60466	52.40607	-0.19859
y	-7.79381	10.56682	2.77301
z	2.32720	-1.83610	0.49110
μ [Debye]			7.17590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40064466	Eh
Final Single Point Energy	-4548.42690456
CPCM Dielectric	-0.03263623	Eh
Nuclear Repulsion	3500.67026288	Eh
Dispersion correction	-0.026259895	Eh

Report data

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