amisulbrom_CONF63_water

Title:	amisulbrom_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423421
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_CONF63_water
Br	2.776191	-1.206944	3.083079
S	1.253615	-0.597022	-2.200143
S	-3.944682	-0.073014	-1.237824
F	-0.404157	4.086983	0.033017
O	1.935605	-1.787861	-2.634139
O	1.202462	0.575604	-3.036688
O	-4.350094	0.243842	-2.578239
O	-4.664976	-1.010949	-0.418992
N	1.894812	-0.126170	-0.713699
N	-2.384344	-0.855329	-1.385020
N	-1.388163	-0.220847	-1.996313
N	-3.620587	1.277247	-0.416926
N	-0.656788	-2.103073	-0.995279
C	1.315393	0.956338	-0.027235
C	2.432588	-1.033392	0.234981
C	1.508373	0.740353	1.340650
C	2.213562	-0.500700	1.459010
C	-0.392819	-1.014530	-1.729314
C	0.667969	2.088978	-0.504921
C	3.173749	-2.267313	-0.120041
C	1.048832	1.667875	2.269403
C	0.225686	2.979069	0.451524
C	0.394056	2.796993	1.818227
C	-1.936576	-1.971803	-0.778343
C	-2.987631	1.099702	0.891001
C	-3.190058	2.462393	-1.164594
H	0.526991	2.306394	-1.552471
H	3.908185	-2.086176	-0.901977
H	3.710298	-2.625987	0.755228
H	2.516598	-3.071845	-0.447262
H	1.196175	1.515726	3.330002
H	0.020832	3.536964	2.512825
H	-2.561534	-2.645938	-0.216314
H	-1.919366	0.883095	0.808195
H	-3.471372	0.312359	1.461531
H	-3.109120	2.026158	1.445598
H	-2.154303	2.395355	-1.493824
H	-3.300182	3.313385	-0.497708
H	-3.832227	2.632702	-2.022086

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	1.858207
S2	N9	1.685927
S2	O5	1.439292
S2	O6	1.441345
S2	C18	1.762594
S3	O8	1.438413
S3	O7	1.435782
S3	N10	1.751667
S3	N12	1.613108
F4	C22	1.341389
N9	C14	1.406692
N9	C15	1.418537
N10	N11	1.329896
N10	C24	1.347244
N11	C18	1.300742
N12	C25	1.463840
N12	C26	1.465924
N13	C24	1.304665
N13	C18	1.339184
C14	C19	1.389322
C14	C16	1.398213
C15	C20	1.482539
C15	C17	1.352768
C16	C21	1.390704
C16	C17	1.432310
C19	C22	1.379371
C19	H27	1.079123
C20	H29	1.087487
C20	H30	1.089125
C20	H28	1.087948
C21	H31	1.081540
C21	C23	1.381014
C22	C23	1.389020
C23	H32	1.081351
C24	H33	1.077454
C25	H35	1.086011
C25	H34	1.093145
C25	H36	1.086581
C26	H37	1.088887
C26	H38	1.086762
C26	H39	1.084748

Solvation input


CPCM Dielectric	-0.03263085Eh
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	-4548.40004399	Eh
Nuclear Repulsion	3559.72187901	Eh
Electronic Energy	-8108.12192300	Eh
One Electron Energy	-13377.00439834	Eh
Two Electron Energy	5268.88247534	Eh
Potential Energy	-9086.77812349	Eh
Kinetic Energy	4538.37807951	Eh
Virial Ratio	2.00220827
Dispersion correction	-0.028384158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.35980	32.75270	-0.60709
y	15.34711	-14.45559	0.89152
z	-25.61808	28.57678	2.95870
μ [Debye]			8.00455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40004399	Eh
Final Single Point Energy	-4548.42842815
CPCM Dielectric	-0.03263085	Eh
Nuclear Repulsion	3559.72187901	Eh
Dispersion correction	-0.028384158	Eh

Report data

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