amisulbrom_CONF27_gas

Title:	amisulbrom_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423513
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_CONF27_gas
Br	3.163527	0.160039	2.859975
S	0.910243	-1.449058	-1.987999
S	-4.198105	-0.565728	-0.704649
F	-0.526499	3.807127	-1.676864
O	1.595694	-2.709107	-1.993349
O	0.728903	-0.664646	-3.177831
O	-4.812713	-0.980148	-1.928492
O	-4.693811	-0.927624	0.594300
N	1.651194	-0.449555	-0.838895
N	-2.607516	-1.309967	-0.682954
N	-1.709045	-0.971144	-1.602489
N	-3.859459	1.010621	-0.764279
N	-0.821178	-2.392362	-0.103055
C	1.217808	0.864609	-0.636238
C	2.326201	-0.898655	0.316324
C	1.655281	1.258506	0.634389
C	2.348257	0.137393	1.189506
C	-0.663602	-1.648599	-1.212241
C	0.476798	1.715288	-1.449560
C	2.910771	-2.253828	0.471968
C	1.369264	2.534116	1.108993
C	0.201216	2.962420	-0.931765
C	0.629197	3.391593	0.319749
C	-2.065161	-2.158958	0.217118
C	-3.192189	1.612016	0.383032
C	-3.599955	1.651850	-2.050503
H	0.143583	1.449253	-2.440651
H	2.141304	-3.023030	0.524325
H	3.580089	-2.506097	-0.347817
H	3.481121	-2.288297	1.396555
H	1.716848	2.848096	2.083978
H	0.386068	4.390063	0.656241
H	-2.605390	-2.565053	1.056583
H	-3.425220	2.675085	0.385004
H	-2.106433	1.497250	0.328575
H	-3.560044	1.189201	1.313184
H	-4.142507	1.153441	-2.846445
H	-2.536880	1.653342	-2.289004
H	-3.954900	2.678895	-1.986147

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	1.858936
S2	O5	1.434432
S2	O6	1.436623
S2	N9	1.693651
S2	C18	1.765957
S3	N12	1.613417
S3	N10	1.756228
S3	O7	1.430831
S3	O8	1.436649
F4	C22	1.340996
N9	C15	1.411331
N9	C14	1.398542
N10	C24	1.350949
N10	N11	1.329510
N11	C18	1.305446
N12	C25	1.457137
N12	C26	1.460441
N13	C24	1.305558
N13	C18	1.344733
C14	C16	1.400368
C14	C19	1.390771
C15	C17	1.355112
C15	C20	1.484062
C16	C17	1.430128
C16	C21	1.390768
C19	H27	1.078920
C19	C22	1.378186
C20	H29	1.087968
C20	H30	1.086899
C20	H28	1.089262
C21	H31	1.081663
C21	C23	1.380533
C22	C23	1.390555
C23	H32	1.081333
C24	H33	1.077711
C25	H35	1.093162
C25	H34	1.088312
C25	H36	1.085943
C26	H38	1.089501
C26	H39	1.088554
C26	H37	1.084573

Total SCF energy

	Value	Units
Total Energy	-4548.37992046	Eh
Nuclear Repulsion	3533.52923565	Eh
Electronic Energy	-8081.90915612	Eh
One Electron Energy	-13324.63601513	Eh
Two Electron Energy	5242.72685901	Eh
Potential Energy	-9086.73396151	Eh
Kinetic Energy	4538.35404105	Eh
Virial Ratio	2.00220914
Dispersion correction	-0.027224973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.93930	38.51216	-0.42714
y	3.54019	-2.33470	1.20549
z	-26.76429	28.04651	1.28222
μ [Debye]			4.60322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37992046	Eh
Final Single Point Energy	-4548.40714544
Nuclear Repulsion	3533.52923565	Eh
Dispersion correction	-0.027224973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License