amisulbrom_CONF54_water

Title:	amisulbrom_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423426
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_CONF54_water
Br	4.089176	1.471548	-0.317499
S	0.330042	-2.543964	0.308260
S	-3.839579	0.155761	-1.579031
F	-1.692322	1.429343	3.427864
O	-0.457576	-2.920969	1.454923
O	1.113033	-3.518484	-0.405072
O	-3.777251	0.876704	-2.822151
O	-4.839240	-0.842828	-1.323187
N	1.347067	-1.288256	0.788551
N	-2.307918	-0.694319	-1.585153
N	-1.937774	-1.384811	-0.510886
N	-3.715857	1.159998	-0.323874
N	-0.264938	-1.270296	-2.015094
C	0.793302	-0.154382	1.409715
C	2.511623	-0.898230	0.079140
C	1.618993	0.934358	1.112935
C	2.678880	0.427009	0.293912
C	-0.717549	-1.700122	-0.830584
C	-0.341226	-0.018589	2.200097
C	3.391412	-1.835654	-0.658898
C	1.320246	2.197975	1.611135
C	-0.603764	1.253538	2.664044
C	0.191184	2.359195	2.390039
C	-1.298329	-0.618770	-2.473153
C	-4.081033	0.668103	1.007974
C	-2.591856	2.097086	-0.357304
H	-0.986909	-0.838522	2.475048
H	2.960142	-2.157683	-1.605688
H	4.331524	-1.338787	-0.886478
H	3.623341	-2.720780	-0.070013
H	1.953935	3.047300	1.394454
H	-0.074273	3.328734	2.788692
H	-1.361662	-0.104168	-3.417561
H	-4.234583	1.540994	1.635830
H	-3.308436	0.040258	1.449105
H	-5.015419	0.119213	0.974380
H	-2.495604	2.565532	-1.332340
H	-1.646433	1.617756	-0.091252
H	-2.794977	2.881987	0.365937

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	1.858446
S2	O6	1.439308
S2	N9	1.685770
S2	O5	1.441288
S2	C18	1.762521
S3	N12	1.612209
S3	O7	1.438399
S3	N10	1.751759
S3	O8	1.435952
F4	C22	1.341375
N9	C15	1.418300
N9	C14	1.406475
N10	C24	1.346671
N10	N11	1.329600
N11	C18	1.300222
N12	C26	1.463772
N12	C25	1.465992
N13	C18	1.338907
N13	C24	1.304684
C14	C19	1.389351
C14	C16	1.398284
C15	C17	1.352908
C15	C20	1.482394
C16	C17	1.432328
C16	C21	1.390748
C19	C22	1.379304
C19	H27	1.079257
C20	H29	1.087419
C20	H28	1.089086
C20	H30	1.088129
C21	C23	1.381110
C21	H31	1.081603
C22	C23	1.389064
C23	H32	1.081387
C24	H33	1.077373
C25	H34	1.086149
C25	H36	1.084198
C25	H35	1.088895
C26	H38	1.092870
C26	H37	1.086002
C26	H39	1.086465

Solvation input


CPCM Dielectric	-0.03278718Eh
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	-4548.40020800	Eh
Nuclear Repulsion	3555.15760064	Eh
Electronic Energy	-8103.55780864	Eh
One Electron Energy	-13367.89968735	Eh
Two Electron Energy	5264.34187870	Eh
Potential Energy	-9086.78278431	Eh
Kinetic Energy	4538.38257631	Eh
Virial Ratio	2.00220731
Dispersion correction	-0.028222329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.87356	45.24435	0.37079
y	-7.46462	10.55331	3.08870
z	3.17991	-3.01128	0.16863
μ [Debye]			7.91882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.400208	Eh
Final Single Point Energy	-4548.42843033
CPCM Dielectric	-0.03278718	Eh
Nuclear Repulsion	3555.15760064	Eh
Dispersion correction	-0.028222329	Eh

Report data

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