amisulbrom_CONF12_gas

Title:	amisulbrom_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423519
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_CONF12_gas
Br	3.819573	1.717874	-0.101899
S	0.355669	-2.642078	0.192814
S	-3.944178	-0.095086	-1.688005
F	-1.902581	0.922817	3.656242
O	-0.419676	-3.089047	1.316675
O	1.235203	-3.513484	-0.531425
O	-3.829366	0.802855	-2.803488
O	-4.882302	-1.174059	-1.635379
N	1.249640	-1.297308	0.706294
N	-2.351679	-0.834976	-1.677926
N	-1.957489	-1.534152	-0.618201
N	-3.969654	0.726718	-0.299269
N	-0.303903	-1.380016	-2.134305
C	0.655231	-0.287105	1.470410
C	2.369810	-0.767000	0.030003
C	1.423641	0.871685	1.304243
C	2.485210	0.528759	0.409025
C	-0.730728	-1.839181	-0.944680
C	-0.481559	-0.300658	2.271390
C	3.244206	-1.547802	-0.880169
C	1.069291	2.046643	1.958565
C	-0.804705	0.889254	2.887202
C	-0.060269	2.056081	2.752495
C	-1.351723	-0.742263	-2.581568
C	-4.345285	0.052084	0.940064
C	-3.051897	1.848339	-0.150681
H	-1.080190	-1.182816	2.437228
H	4.108443	-0.943936	-1.144685
H	3.601413	-2.463590	-0.413853
H	2.731110	-1.819734	-1.801843
H	1.666947	2.940963	1.844077
H	-0.367154	2.951252	3.275781
H	-1.439813	-0.218160	-3.519170
H	-4.854732	0.777846	1.571757
H	-3.472072	-0.332147	1.466483
H	-5.028961	-0.766289	0.741967
H	-2.062992	1.525094	0.185277
H	-3.465279	2.520203	0.599192
H	-2.960768	2.403104	-1.079889

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	1.858914
S2	C18	1.766011
S2	O6	1.434382
S2	N9	1.694477
S2	O5	1.436664
S3	O8	1.430744
S3	N10	1.756016
S3	O7	1.436587
S3	N12	1.613877
F4	C22	1.340851
N9	C15	1.411870
N9	C14	1.399180
N10	C24	1.350954
N10	N11	1.329380
N11	C18	1.305593
N12	C25	1.460197
N12	C26	1.456842
N13	C18	1.344701
N13	C24	1.305642
C14	C16	1.400307
C14	C19	1.390699
C15	C17	1.354978
C15	C20	1.484127
C16	C17	1.430364
C16	C21	1.390765
C19	H27	1.078918
C19	C22	1.378237
C20	H28	1.086981
C20	H30	1.089356
C20	H29	1.087987
C21	H31	1.081716
C21	C23	1.380695
C22	C23	1.390617
C23	H32	1.081359
C24	H33	1.077748
C25	H34	1.088716
C25	H35	1.089611
C25	H36	1.084615
C26	H37	1.093292
C26	H39	1.086046
C26	H38	1.088391

Total SCF energy

	Value	Units
Total Energy	-4548.37987514	Eh
Nuclear Repulsion	3537.98381677	Eh
Electronic Energy	-8086.36369191	Eh
One Electron Energy	-13333.53680513	Eh
Two Electron Energy	5247.17311321	Eh
Potential Energy	-9086.73221812	Eh
Kinetic Energy	4538.35234298	Eh
Virial Ratio	2.00220951
Dispersion correction	-0.027324011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.24161	45.11255	-0.12906
y	-11.51028	13.32706	1.81678
z	1.35947	-1.20791	0.15156
μ [Debye]			4.64552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37987514	Eh
Final Single Point Energy	-4548.40719915
Nuclear Repulsion	3537.98381677	Eh
Dispersion correction	-0.027324011	Eh

Report data

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