amisulbrom_CONF81_gas

Title:	amisulbrom_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423499
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_CONF81_gas
Br	3.025644	2.175112	-0.771851
S	0.665530	-2.703028	0.591791
S	-2.990878	0.213540	-1.990201
F	-1.208736	0.663020	4.448008
O	0.415732	-3.219285	1.908837
O	1.428064	-3.439412	-0.377288
O	-2.459115	0.147895	-3.317687
O	-4.387347	0.058961	-1.691585
N	1.362401	-1.173467	0.765763
N	-2.301939	-1.149616	-1.119002
N	-1.004578	-1.155449	-0.832084
N	-2.371046	1.482517	-1.212662
N	-2.026336	-2.930914	0.088851
C	0.829284	-0.234207	1.653046
C	2.143384	-0.508003	-0.201790
C	1.310041	1.023747	1.269534
C	2.129668	0.808888	0.117428
C	-0.895656	-2.235838	-0.107541
C	-0.034313	-0.389357	2.731992
C	2.859699	-1.183191	-1.312050
C	0.943316	2.160620	1.982240
C	-0.380767	0.764665	3.402829
C	0.086235	2.028734	3.056015
C	-2.909265	-2.217297	-0.559136
C	-1.069588	2.015172	-1.607782
C	-2.721568	1.670155	0.189210
H	-0.406941	-1.345279	3.067277
H	2.174649	-1.602053	-2.048005
H	3.489562	-0.457377	-1.819982
H	3.495468	-1.990715	-0.954939
H	1.325260	3.132810	1.700579
H	-0.217579	2.888472	3.637271
H	-3.964037	-2.420084	-0.648350
H	-0.908734	1.891941	-2.673247
H	-0.258568	1.534325	-1.061749
H	-1.070804	3.080946	-1.385424
H	-3.732108	1.325446	0.388988
H	-2.685135	2.735970	0.407088
H	-2.018939	1.157290	0.851111

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	1.860150
S2	O6	1.436257
S2	N9	1.689808
S2	O5	1.436499
S2	C18	1.773311
S3	N12	1.612160
S3	N10	1.758357
S3	O7	1.431538
S3	O8	1.436382
F4	C22	1.337260
N9	C15	1.410296
N9	C14	1.397746
N10	N11	1.328722
N10	C24	1.349903
N11	C18	1.305399
N12	C26	1.457161
N12	C25	1.460696
N13	C18	1.341692
N13	C24	1.307173
C14	C19	1.390682
C14	C16	1.400235
C15	C20	1.483800
C15	C17	1.355098
C16	C17	1.430140
C16	C21	1.391013
C19	C22	1.379065
C19	H27	1.079377
C20	H29	1.086981
C20	H28	1.089206
C20	H30	1.088037
C21	H31	1.081835
C21	C23	1.380208
C22	C23	1.391489
C23	H32	1.081347
C24	H33	1.077787
C25	H34	1.084562
C25	H36	1.088723
C25	H35	1.089550
C26	H39	1.093083
C26	H38	1.088467
C26	H37	1.086244

Total SCF energy

	Value	Units
Total Energy	-4548.37824406	Eh
Nuclear Repulsion	3607.06535271	Eh
Electronic Energy	-8155.44359677	Eh
One Electron Energy	-13471.29294410	Eh
Two Electron Energy	5315.84934732	Eh
Potential Energy	-9086.72716423	Eh
Kinetic Energy	4538.34892017	Eh
Virial Ratio	2.00220991
Dispersion correction	-0.028978938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48894	31.30063	-0.18831
y	-11.49485	13.36385	1.86901
z	2.44249	-2.53163	-0.08915
μ [Debye]			4.78006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37824406	Eh
Final Single Point Energy	-4548.407223
Nuclear Repulsion	3607.06535271	Eh
Dispersion correction	-0.028978938	Eh

Report data

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