amisulbrom_CONF86_gas

Title:	amisulbrom_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423498
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_CONF86_gas
Br	3.434982	2.025447	-0.591601
S	0.616269	-2.677125	0.521574
S	-2.884362	0.377360	-2.126531
F	-1.365571	0.860048	4.204942
O	0.167893	-3.122113	1.813189
O	1.468208	-3.490991	-0.299449
O	-2.012322	0.791956	-3.182584
O	-4.238041	-0.054138	-2.338485
N	1.343354	-1.171711	0.727156
N	-2.163136	-1.070160	-1.445167
N	-0.969240	-0.994209	-0.863817
N	-2.808202	1.429887	-0.905221
N	-1.821455	-3.062763	-0.659230
C	0.829915	-0.201394	1.591848
C	2.261127	-0.568790	-0.159473
C	1.464242	1.007942	1.281647
C	2.347542	0.736450	0.191319
C	-0.815773	-2.207887	-0.410375
C	-0.141328	-0.281492	2.583957
C	2.985210	-1.286708	-1.237713
C	1.153781	2.164546	1.990083
C	-0.431627	0.891969	3.246679
C	0.192546	2.106111	2.978305
C	-2.669553	-2.315215	-1.313337
C	-3.596283	1.150952	0.287242
C	-1.582731	2.190819	-0.673813
H	-0.637099	-1.198572	2.862276
H	3.558096	-2.129135	-0.856089
H	2.310521	-1.665383	-2.004640
H	3.675364	-0.597749	-1.717439
H	1.653578	3.097050	1.764387
H	-0.075501	2.983751	3.550256
H	-3.629113	-2.614601	-1.702480
H	-3.056499	0.503781	0.984139
H	-4.550162	0.700017	0.029964
H	-3.799115	2.097438	0.784926
H	-1.039526	2.343994	-1.600104
H	-0.930828	1.690683	0.042321
H	-1.867876	3.164901	-0.279650

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	1.859302
S2	O6	1.436056
S2	N9	1.684395
S2	O5	1.437819
S2	C18	1.771851
S3	N10	1.754918
S3	O8	1.436510
S3	N12	1.614067
S3	O7	1.430941
F4	C22	1.338484
N9	C15	1.411358
N9	C14	1.397436
N10	C24	1.350555
N10	N11	1.330084
N11	C18	1.304675
N12	C26	1.460940
N12	C25	1.456312
N13	C24	1.306122
N13	C18	1.343182
C14	C19	1.390686
C14	C16	1.400389
C15	C20	1.484016
C15	C17	1.354317
C16	C17	1.429245
C16	C21	1.391402
C19	H27	1.079021
C19	C22	1.378581
C20	H28	1.087896
C20	H29	1.089393
C20	H30	1.086791
C21	H31	1.081804
C21	C23	1.379844
C22	C23	1.391315
C23	H32	1.081309
C24	H33	1.077877
C25	H35	1.086011
C25	H36	1.088424
C25	H34	1.093555
C26	H39	1.088810
C26	H37	1.084689
C26	H38	1.089936

Total SCF energy

	Value	Units
Total Energy	-4548.37861942	Eh
Nuclear Repulsion	3576.83488577	Eh
Electronic Energy	-8125.21350519	Eh
One Electron Energy	-13411.08721815	Eh
Two Electron Energy	5285.87371295	Eh
Potential Energy	-9086.73307250	Eh
Kinetic Energy	4538.35445307	Eh
Virial Ratio	2.00220877
Dispersion correction	-0.027816361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.65525	38.00721	-0.64803
y	-11.75469	13.35829	1.60360
z	3.31315	-3.18365	0.12950
μ [Debye]			4.40858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37861942	Eh
Final Single Point Energy	-4548.40643579
Nuclear Repulsion	3576.83488577	Eh
Dispersion correction	-0.027816361	Eh

Report data

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