amisulbrom_CONF60_water

Title:	amisulbrom_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423423
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_CONF60_water
Br	4.290334	1.347585	-0.273234
S	0.325913	-2.492458	0.315643
S	-3.988895	0.030346	-1.494638
F	-1.652547	1.651504	3.204145
O	-0.431022	-2.859781	1.486484
O	1.069508	-3.477863	-0.424869
O	-3.990818	0.755733	-2.736362
O	-4.900401	-1.047682	-1.234588
N	1.375165	-1.253736	0.763250
N	-2.396511	-0.700749	-1.510139
N	-1.988576	-1.402475	-0.458006
N	-3.945408	1.042009	-0.241342
N	-0.321998	-1.142764	-1.952925
C	0.853823	-0.087098	1.345764
C	2.583098	-0.934512	0.095723
C	1.741897	0.956112	1.065975
C	2.807348	0.384607	0.298561
C	-0.751617	-1.635043	-0.784621
C	-0.309144	0.115640	2.077946
C	3.441070	-1.926538	-0.594519
C	1.480965	2.241158	1.529393
C	-0.534388	1.408048	2.503994
C	0.325240	2.469451	2.250144
C	-1.392053	-0.539092	-2.392646
C	-2.940935	2.105173	-0.302558
C	-4.217050	0.513961	1.098879
H	-1.003340	-0.668554	2.340248
H	3.594121	-2.818814	0.009088
H	3.034223	-2.229808	-1.558410
H	4.417873	-1.486308	-0.780251
H	2.162921	3.056385	1.328916
H	0.087049	3.457941	2.618244
H	-1.484859	0.001275	-3.320123
H	-2.950929	2.602969	-1.267440
H	-1.933216	1.736455	-0.096211
H	-3.199209	2.843992	0.451153
H	-5.062556	-0.164708	1.083680
H	-4.484146	1.359782	1.726474
H	-3.354971	0.007413	1.530646

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	1.858366
S2	O6	1.439554
S2	N9	1.683958
S2	O5	1.441785
S2	C18	1.762615
S3	N12	1.611243
S3	O7	1.438078
S3	N10	1.752263
S3	O8	1.435484
F4	C22	1.341552
N9	C15	1.416545
N9	C14	1.404338
N10	C24	1.346806
N10	N11	1.328839
N11	C18	1.300320
N12	C25	1.463910
N12	C26	1.465884
N13	C18	1.338598
N13	C24	1.304911
C14	C19	1.389131
C14	C16	1.398301
C15	C17	1.353332
C15	C20	1.482115
C16	C17	1.432036
C16	C21	1.390750
C19	C22	1.379337
C19	H27	1.079662
C20	H30	1.087402
C20	H29	1.089304
C20	H28	1.088082
C21	C23	1.381050
C21	H31	1.081596
C22	C23	1.389236
C23	H32	1.081363
C24	H33	1.077415
C25	H35	1.092717
C25	H34	1.085771
C25	H36	1.086572
C26	H38	1.086567
C26	H39	1.089125
C26	H37	1.084298

Solvation input


CPCM Dielectric	-0.03312702Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40067799	Eh
Nuclear Repulsion	3536.40704310	Eh
Electronic Energy	-8084.80772110	Eh
One Electron Energy	-13330.54053076	Eh
Two Electron Energy	5245.73280967	Eh
Potential Energy	-9086.78757907	Eh
Kinetic Energy	4538.38690107	Eh
Virial Ratio	2.00220646
Dispersion correction	-0.027660815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.85171	48.08827	0.23656
y	-6.75520	9.88084	3.12564
z	3.31390	-3.11635	0.19756
μ [Debye]			7.98329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40067799	Eh
Final Single Point Energy	-4548.42833881
CPCM Dielectric	-0.03312702	Eh
Nuclear Repulsion	3536.4070431	Eh
Dispersion correction	-0.027660815	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License