amisulbrom_CONF26_gas

Title:	amisulbrom_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423514
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_CONF26_gas
Br	3.070964	0.192100	2.870518
S	0.917903	-1.470376	-1.998698
S	-4.175843	-0.556727	-0.682251
F	-0.488420	3.804429	-1.796131
O	1.609904	-2.726702	-1.986670
O	0.736259	-0.701008	-3.198213
O	-4.807155	-0.947409	-1.905455
O	-4.665496	-0.928217	0.616294
N	1.650677	-0.452257	-0.859567
N	-2.594923	-1.321832	-0.682308
N	-1.696746	-0.978675	-1.600537
N	-3.813927	1.015313	-0.725796
N	-0.816378	-2.427950	-0.123640
C	1.212992	0.864439	-0.679655
C	2.296969	-0.889962	0.316821
C	1.618284	1.269753	0.598098
C	2.296639	0.153650	1.180972
C	-0.656089	-1.670939	-1.223468
C	0.497190	1.709935	-1.520625
C	2.881520	-2.242099	0.497586
C	1.324158	2.550742	1.052754
C	0.213087	2.963317	-1.022811
C	0.609070	3.403216	0.235494
C	-2.057162	-2.187966	0.204064
C	-3.573444	1.670831	-2.008594
C	-3.106900	1.584687	0.414226
H	0.189251	1.435033	-2.517403
H	3.561425	-2.503228	-0.310587
H	3.440468	-2.263518	1.429639
H	2.112785	-3.012216	0.550253
H	1.647640	2.873353	2.033223
H	0.362072	4.406311	0.555033
H	-2.598144	-2.600825	1.039777
H	-4.162539	1.208690	-2.793320
H	-2.520067	1.638590	-2.285092
H	-3.887961	2.708533	-1.912799
H	-3.314718	2.652723	0.436584
H	-2.025360	1.446413	0.334028
H	-3.463838	1.157131	1.346633

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	1.858931
S2	O5	1.434352
S2	O6	1.436579
S2	N9	1.694445
S2	C18	1.765972
S3	N12	1.613750
S3	O8	1.436657
S3	O7	1.430879
S3	N10	1.756330
F4	C22	1.340748
N9	C15	1.411796
N9	C14	1.399151
N10	N11	1.329520
N10	C24	1.350937
N11	C18	1.305518
N12	C26	1.457300
N12	C25	1.460516
N13	C24	1.305575
N13	C18	1.344760
C14	C19	1.390851
C14	C16	1.400426
C15	C17	1.354948
C15	C20	1.484133
C16	C17	1.430242
C16	C21	1.390739
C19	H27	1.078872
C19	C22	1.378223
C20	H28	1.087935
C20	H29	1.087016
C20	H30	1.089407
C21	H31	1.081683
C21	C23	1.380571
C22	C23	1.390556
C23	H32	1.081348
C24	H33	1.077743
C25	H35	1.089538
C25	H36	1.088542
C25	H34	1.084621
C26	H38	1.093289
C26	H37	1.088296
C26	H39	1.086090

Total SCF energy

	Value	Units
Total Energy	-4548.37979771	Eh
Nuclear Repulsion	3539.63277474	Eh
Electronic Energy	-8088.01257245	Eh
One Electron Energy	-13336.81466124	Eh
Two Electron Energy	5248.80208879	Eh
Potential Energy	-9086.73214596	Eh
Kinetic Energy	4538.35234825	Eh
Virial Ratio	2.00220949
Dispersion correction	-0.027410406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.88687	37.48415	-0.40272
y	3.23488	-2.02965	1.20523
z	-26.66594	27.96330	1.29735
μ [Debye]			4.61593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37979771	Eh
Final Single Point Energy	-4548.40720812
Nuclear Repulsion	3539.63277474	Eh
Dispersion correction	-0.027410406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License