amisulbrom_CONF23_water

Title:	amisulbrom_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423438
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_CONF23_water
Br	3.953107	-0.024001	2.594890
S	0.747860	-1.426016	-1.739217
S	-4.354645	-0.561776	-0.444397
F	-0.466038	3.814080	-1.041999
O	1.266057	-2.769284	-1.775588
O	0.525748	-0.688251	-2.958026
O	-5.005946	-1.563353	-1.243216
O	-4.710316	-0.353569	0.934260
N	1.744791	-0.496265	-0.756301
N	-2.681599	-1.073389	-0.298794
N	-1.849367	-0.935633	-1.324432
N	-4.275825	0.823042	-1.248279
N	-0.803637	-1.849835	0.450101
C	1.377546	0.817226	-0.429945
C	2.626511	-0.991178	0.234574
C	2.049689	1.159793	0.747655
C	2.822726	0.013948	1.119737
C	-0.751572	-1.408836	-0.812245
C	0.516224	1.701273	-1.067683
C	3.248726	-2.335746	0.204252
C	1.878195	2.420324	1.309880
C	0.363973	2.932015	-0.464651
C	1.020679	3.313423	0.698624
C	-2.049651	-1.616015	0.758325
C	-3.491388	1.909845	-0.664000
C	-4.322029	0.817881	-2.712162
H	0.002803	1.485902	-1.992745
H	2.538655	-3.127736	0.438222
H	3.697861	-2.552879	-0.762877
H	4.039245	-2.380579	0.949321
H	2.397544	2.702853	2.215621
H	0.858924	4.299504	1.111924
H	-2.524242	-1.822197	1.703347
H	-3.493784	1.871543	0.421371
H	-3.942560	2.851977	-0.964475
H	-2.463225	1.881087	-1.023816
H	-3.343239	0.629027	-3.150251
H	-4.663286	1.802710	-3.020994
H	-5.036711	0.090253	-3.080269

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	1.858838
S2	N9	1.680605
S2	O5	1.440215
S2	O6	1.441918
S2	C18	1.762915
S3	N10	1.755571
S3	O7	1.437171
S3	O8	1.438940
S3	N12	1.603172
F4	C22	1.341748
N9	C15	1.415699
N9	C14	1.402368
N10	C24	1.345846
N10	N11	1.327976
N11	C18	1.300542
N12	C26	1.464621
N12	C25	1.462144
N13	C24	1.304693
N13	C18	1.338173
C14	C16	1.398524
C14	C19	1.389289
C15	C20	1.481868
C15	C17	1.353622
C16	C21	1.390843
C16	C17	1.431430
C19	H27	1.079688
C19	C22	1.378968
C20	H30	1.087225
C20	H28	1.089124
C20	H29	1.088213
C21	H31	1.081625
C21	C23	1.380794
C22	C23	1.389224
C23	H32	1.081359
C24	H33	1.077411
C25	H36	1.089685
C25	H35	1.086947
C25	H34	1.086049
C26	H39	1.084304
C26	H38	1.087070
C26	H37	1.088861

Solvation input


CPCM Dielectric	-0.03188305Eh
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	-4548.39955321	Eh
Nuclear Repulsion	3488.22142576	Eh
Electronic Energy	-8036.62097896	Eh
One Electron Energy	-13234.57311035	Eh
Two Electron Energy	5197.95213139	Eh
Potential Energy	-9086.78549780	Eh
Kinetic Energy	4538.38594460	Eh
Virial Ratio	2.00220643
Dispersion correction	-0.025745099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.54879	46.95278	-0.59601
y	3.96994	-1.94789	2.02205
z	-29.75011	30.64772	0.89761
μ [Debye]			5.82377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39955321	Eh
Final Single Point Energy	-4548.4252983
CPCM Dielectric	-0.03188305	Eh
Nuclear Repulsion	3488.22142576	Eh
Dispersion correction	-0.025745099	Eh

Report data

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