amisulbrom_CONF50_gas

Title:	amisulbrom_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423508
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_CONF50_gas
Br	3.926808	1.545922	-0.482008
S	0.331835	-2.590418	0.481535
S	-3.659548	0.208726	-1.676608
F	-1.545525	1.423786	3.702028
O	-0.466285	-2.839886	1.649606
O	1.151800	-3.600469	-0.121831
O	-3.446000	0.930680	-2.900134
O	-4.756784	-0.686493	-1.471062
N	1.312659	-1.249493	0.825891
N	-2.202636	-0.770670	-1.601220
N	-1.858293	-1.347664	-0.454146
N	-3.495471	1.183498	-0.401075
N	-0.267029	-1.655818	-2.012439
C	0.802537	-0.133567	1.500464
C	2.406520	-0.845544	0.027987
C	1.599250	0.965501	1.155571
C	2.588612	0.479267	0.243846
C	-0.698367	-1.865498	-0.756098
C	-0.274660	-0.006763	2.371050
C	3.194124	-1.760511	-0.835537
C	1.334981	2.220613	1.693309
C	-0.508460	1.256826	2.869757
C	0.266324	2.367785	2.554864
C	-1.239076	-0.953856	-2.529716
C	-3.963242	0.747663	0.912256
C	-2.370983	2.110834	-0.392920
H	-0.895463	-0.835814	2.672126
H	2.616548	-2.108275	-1.691411
H	4.063555	-1.228456	-1.213186
H	3.542553	-2.634341	-0.289293
H	1.956874	3.068692	1.440147
H	0.031016	3.327532	2.994061
H	-1.297111	-0.570545	-3.535326
H	-4.824723	0.095805	0.816332
H	-4.266960	1.635202	1.464542
H	-3.180962	0.229727	1.466020
H	-1.462264	1.646349	-0.000542
H	-2.631958	2.948953	0.250298
H	-2.182351	2.502540	-1.388318

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	1.858867
S2	O6	1.434084
S2	O5	1.436530
S2	N9	1.696666
S2	C18	1.765945
S3	O8	1.430941
S3	N10	1.757126
S3	N12	1.613718
S3	O7	1.436606
F4	C22	1.340170
N9	C15	1.412925
N9	C14	1.400201
N10	C24	1.350596
N10	N11	1.329388
N11	C18	1.305663
N12	C26	1.457564
N12	C25	1.460685
N13	C24	1.305834
N13	C18	1.344772
C14	C19	1.390810
C14	C16	1.400590
C15	C17	1.354576
C15	C20	1.484304
C16	C17	1.430560
C16	C21	1.390793
C19	C22	1.378415
C19	H27	1.078596
C20	H30	1.087825
C20	H29	1.087020
C20	H28	1.089520
C21	C23	1.380567
C21	H31	1.081702
C22	C23	1.390567
C23	H32	1.081378
C24	H33	1.077751
C25	H36	1.089438
C25	H35	1.088572
C25	H34	1.084560
C26	H37	1.093379
C26	H39	1.086201
C26	H38	1.088247

Total SCF energy

	Value	Units
Total Energy	-4548.37929291	Eh
Nuclear Repulsion	3558.00368218	Eh
Electronic Energy	-8106.38297509	Eh
One Electron Energy	-13373.47131386	Eh
Two Electron Energy	5267.08833877	Eh
Potential Energy	-9086.73287525	Eh
Kinetic Energy	4538.35358234	Eh
Virial Ratio	2.00220911
Dispersion correction	-0.027969684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.06277	43.17971	0.11695
y	-8.07188	9.86539	1.79351
z	3.79341	-3.88510	-0.09169
μ [Debye]			4.57436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37929291	Eh
Final Single Point Energy	-4548.40726259
Nuclear Repulsion	3558.00368218	Eh
Dispersion correction	-0.027969684	Eh

Report data

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