amisulbrom_CONF43_water

Title:	amisulbrom_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423431
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_CONF43_water
Br	3.096291	1.873610	-1.169363
S	0.570080	-2.694733	0.709534
S	-2.937926	0.211950	-2.004602
F	-1.073537	1.064069	4.254584
O	0.372809	-3.158848	2.060250
O	1.196057	-3.544335	-0.270514
O	-2.412697	-0.045793	-3.315802
O	-4.348100	0.183280	-1.723702
N	1.415632	-1.242890	0.784601
N	-2.346263	-1.091017	-0.989509
N	-1.035526	-1.268379	-0.863934
N	-2.247507	1.527251	-1.376429
N	-2.163032	-2.540300	0.613494
C	0.902222	-0.187713	1.556485
C	2.193001	-0.704526	-0.270706
C	1.386768	1.006122	1.013044
C	2.190911	0.639660	-0.113941
C	-0.995672	-2.134830	0.104337
C	0.058850	-0.202110	2.660090
C	2.917236	-1.519637	-1.274231
C	1.035786	2.227303	1.578190
C	-0.267342	1.031823	3.184248
C	0.196190	2.238439	2.674631
C	-3.012204	-1.844899	-0.095535
C	-0.892973	1.878723	-1.815338
C	-2.521969	1.788690	0.037579
H	-0.319111	-1.100937	3.123434
H	3.635373	-0.890119	-1.794045
H	3.470619	-2.334351	-0.812064
H	2.251890	-1.940612	-2.027184
H	1.406229	3.158193	1.170562
H	-0.099856	3.170058	3.136899
H	-4.085354	-1.862811	-0.001718
H	-0.138764	1.222301	-1.385000
H	-0.710310	2.897262	-1.483649
H	-0.818457	1.863961	-2.897521
H	-1.902007	1.174181	0.695280
H	-3.569528	1.628259	0.274854
H	-2.298584	2.834343	0.230018

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	1.859102
S2	O6	1.440196
S2	O5	1.441788
S2	N9	1.681797
S2	C18	1.769558
S3	N12	1.612854
S3	N10	1.754481
S3	O8	1.438165
S3	O7	1.435807
F4	C22	1.340377
N9	C15	1.416973
N9	C14	1.404562
N10	C24	1.345736
N10	N11	1.328630
N11	C18	1.299952
N12	C26	1.463932
N12	C25	1.466607
N13	C24	1.306674
N13	C18	1.336554
C14	C19	1.389038
C14	C16	1.398340
C15	C20	1.481886
C15	C17	1.353298
C16	C17	1.432144
C16	C21	1.390633
C19	C22	1.379758
C19	H27	1.079552
C20	H29	1.087929
C20	H30	1.089423
C20	H28	1.087300
C21	H31	1.081640
C21	C23	1.381024
C22	C23	1.389422
C23	H32	1.081318
C24	H33	1.077392
C25	H36	1.084846
C25	H35	1.086649
C25	H34	1.088537
C26	H37	1.092952
C26	H39	1.086427
C26	H38	1.086010

Solvation input


CPCM Dielectric	-0.03346206Eh
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	-4548.39930333	Eh
Nuclear Repulsion	3629.56731504	Eh
Electronic Energy	-8177.96661837	Eh
One Electron Energy	-13516.16181750	Eh
Two Electron Energy	5338.19519913	Eh
Potential Energy	-9086.78216490	Eh
Kinetic Energy	4538.38286157	Eh
Virial Ratio	2.00220705
Dispersion correction	-0.030000391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83884	30.67559	-0.16326
y	-9.13909	12.18631	3.04721
z	5.33172	-5.29783	0.03389
μ [Debye]			7.75699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39930333	Eh
Final Single Point Energy	-4548.42930372
CPCM Dielectric	-0.03346206	Eh
Nuclear Repulsion	3629.56731504	Eh
Dispersion correction	-0.030000391	Eh

Report data

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