amisulbrom_CONF73_water

Title:	amisulbrom_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423415
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_CONF73_water
Br	0.579412	-1.230909	3.518997
S	1.934822	-0.933523	-1.859202
S	-3.288970	-0.102804	-1.306259
F	1.586450	4.317797	-0.430442
O	2.235597	-2.336626	-1.987730
O	2.745828	0.038079	-2.551718
O	-4.023129	0.631514	-2.302344
O	-3.713304	-1.402747	-0.863718
N	1.913691	-0.524527	-0.233355
N	-1.747853	-0.348342	-2.112266
N	-0.668920	-0.602508	-1.382610
N	-2.920608	0.817412	-0.042196
N	-0.142987	-0.453022	-3.565825
C	1.662307	0.798097	0.169882
C	1.541145	-1.404944	0.813682
C	1.186586	0.750021	1.484009
C	1.134259	-0.633602	1.847585
C	0.248283	-0.645982	-2.301625
C	1.806749	2.000125	-0.511330
C	1.652174	-2.880892	0.743811
C	0.845406	1.921557	2.151532
C	1.456104	3.135554	0.188889
C	0.980830	3.128086	1.494433
C	-1.425791	-0.256211	-3.414811
C	-2.500442	0.177495	1.208292
C	-2.301799	2.115734	-0.311017
H	2.178786	2.084240	-1.520585
H	2.650733	-3.202193	0.454015
H	1.444206	-3.301317	1.724520
H	0.936492	-3.319588	0.049250
H	0.475955	1.896809	3.167827
H	0.723504	4.058211	1.982152
H	-2.136735	-0.052498	-4.198317
H	-3.136116	-0.668183	1.447399
H	-2.621570	0.916361	1.996304
H	-1.460435	-0.140146	1.171902
H	-1.220816	2.027839	-0.433179
H	-2.508272	2.763674	0.536566
H	-2.726729	2.582485	-1.194814

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	1.859637
S2	O6	1.442678
S2	O5	1.440723
S2	N9	1.676634
S2	C18	1.767154
S3	O8	1.437273
S3	N10	1.756410
S3	N12	1.606345
S3	O7	1.438888
F4	C22	1.340992
N9	C15	1.417819
N9	C14	1.405393
N10	N11	1.327062
N10	C24	1.344930
N11	C18	1.299130
N12	C25	1.466204
N12	C26	1.463157
N13	C18	1.337358
N13	C24	1.306570
C14	C19	1.389167
C14	C16	1.398410
C15	C20	1.481766
C15	C17	1.352583
C16	C21	1.390858
C16	C17	1.431551
C19	C22	1.379296
C19	H27	1.078927
C20	H28	1.088272
C20	H29	1.087105
C20	H30	1.089527
C21	C23	1.380518
C21	H31	1.081648
C22	C23	1.389383
C23	H32	1.081304
C24	H33	1.077415
C25	H35	1.086995
C25	H34	1.084631
C25	H36	1.088042
C26	H37	1.091409
C26	H39	1.086057
C26	H38	1.086671

Solvation input


CPCM Dielectric	-0.03308835Eh
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	-4548.39909783	Eh
Nuclear Repulsion	3621.19514595	Eh
Electronic Energy	-8169.59424378	Eh
One Electron Energy	-13499.35450279	Eh
Two Electron Energy	5329.76025900	Eh
Potential Energy	-9086.78151120	Eh
Kinetic Energy	4538.38241337	Eh
Virial Ratio	2.00220710
Dispersion correction	-0.029462471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.84469	12.42464	-1.42006
y	12.74664	-11.36939	1.37725
z	-27.44708	29.54927	2.10219
μ [Debye]			7.33720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39909783	Eh
Final Single Point Energy	-4548.4285603
CPCM Dielectric	-0.03308835	Eh
Nuclear Repulsion	3621.19514595	Eh
Dispersion correction	-0.029462471	Eh

Report data

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