amisulbrom_CONF17_gas

Title:	amisulbrom_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423518
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_CONF17_gas
Br	3.783283	1.735300	-0.199079
S	0.365100	-2.644038	0.278873
S	-3.939634	-0.139861	-1.642461
F	-1.858558	1.000378	3.688763
O	-0.398505	-3.056627	1.423739
O	1.244838	-3.534245	-0.421720
O	-3.833804	0.706661	-2.798259
O	-4.892130	-1.201075	-1.524867
N	1.253884	-1.276280	0.739113
N	-2.357293	-0.902121	-1.630239
N	-1.952243	-1.557932	-0.547099
N	-3.925627	0.739906	-0.289857
N	-0.320831	-1.483400	-2.092766
C	0.665704	-0.250391	1.487057
C	2.356601	-0.755832	0.027302
C	1.422284	0.908944	1.276045
C	2.468873	0.550313	0.369561
C	-0.733135	-1.887338	-0.878260
C	-0.455707	-0.249874	2.309563
C	3.217613	-1.553175	-0.881296
C	1.072558	2.098239	1.906543
C	-0.775140	0.953676	2.900374
C	-0.041475	2.121251	2.721663
C	-1.370437	-0.856854	-2.551593
C	-2.980047	1.844726	-0.201185
C	-4.295222	0.125550	0.982501
H	-1.045679	-1.130618	2.509459
H	3.594450	-2.452570	-0.398925
H	2.685951	-1.854707	-1.783073
H	4.069415	-0.948668	-1.182125
H	1.662043	2.992812	1.757558
H	-0.344340	3.027509	3.227896
H	-1.468479	-0.373050	-3.509632
H	-3.376030	2.567329	0.509919
H	-2.874001	2.344985	-1.159249
H	-2.000122	1.514523	0.153455
H	-3.424343	-0.271593	1.503076
H	-5.013885	-0.672425	0.831006
H	-4.761467	0.893593	1.597080

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	1.858822
S2	C18	1.765693
S2	O6	1.434307
S2	N9	1.694851
S2	O5	1.436677
S3	O8	1.430822
S3	N10	1.756415
S3	N12	1.613606
S3	O7	1.436547
F4	C22	1.340721
N9	C15	1.411923
N9	C14	1.399223
N10	C24	1.350862
N10	N11	1.329416
N11	C18	1.305527
N12	C26	1.460455
N12	C25	1.456918
N13	C18	1.344688
N13	C24	1.305663
C14	C16	1.400356
C14	C19	1.390712
C15	C17	1.354903
C15	C20	1.484132
C16	C17	1.430272
C16	C21	1.390776
C19	H27	1.078766
C19	C22	1.378270
C20	H30	1.086965
C20	H29	1.089398
C20	H28	1.087933
C21	H31	1.081642
C21	C23	1.380587
C22	C23	1.390480
C23	H32	1.081343
C24	H33	1.077737
C25	H36	1.093186
C25	H35	1.085998
C25	H34	1.088405
C26	H39	1.088569
C26	H37	1.089565
C26	H38	1.084524

Total SCF energy

	Value	Units
Total Energy	-4548.37985885	Eh
Nuclear Repulsion	3540.73132430	Eh
Electronic Energy	-8089.11118314	Eh
One Electron Energy	-13339.00864239	Eh
Two Electron Energy	5249.89745924	Eh
Potential Energy	-9086.73563137	Eh
Kinetic Energy	4538.35577253	Eh
Virial Ratio	2.00220875
Dispersion correction	-0.027408162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.64240	44.53427	-0.10813
y	-11.51701	13.34432	1.82731
z	2.11232	-2.03733	0.07499
μ [Debye]			4.65668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37985885	Eh
Final Single Point Energy	-4548.40726701
Nuclear Repulsion	3540.7313243	Eh
Dispersion correction	-0.027408162	Eh

Report data

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