amisulbrom_CONF83_water

Title:	amisulbrom_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423411
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_CONF83_water
Br	3.099916	2.058884	-0.759324
S	0.573817	-2.689589	0.617502
S	-2.827362	0.345602	-2.123050
F	-1.223468	0.805989	4.445813
O	0.103966	-3.137300	1.906495
O	1.428454	-3.547752	-0.163292
O	-2.041330	0.607513	-3.296864
O	-4.218402	-0.012499	-2.211699
N	1.325025	-1.208345	0.830560
N	-2.139766	-1.092372	-1.392728
N	-0.967685	-1.011196	-0.775784
N	-2.580213	1.493305	-1.027596
N	-1.804683	-3.097370	-0.642142
C	0.802701	-0.227753	1.691762
C	2.133119	-0.580111	-0.150443
C	1.337749	1.001291	1.291617
C	2.157446	0.738293	0.148631
C	-0.829638	-2.230517	-0.348997
C	-0.074815	-0.325079	2.764499
C	2.824115	-1.298462	-1.246859
C	1.005994	2.168762	1.971456
C	-0.379128	0.857513	3.404973
C	0.135015	2.095452	3.039382
C	-2.633947	-2.340133	-1.309378
C	-3.155789	1.298628	0.303287
C	-1.327406	2.253682	-1.052738
H	-0.505899	-1.250086	3.113180
H	2.128909	-1.763496	-1.945362
H	3.422031	-0.590656	-1.815311
H	3.495716	-2.068398	-0.870667
H	1.415401	3.124096	1.671917
H	-0.146331	2.983348	3.588670
H	-3.574452	-2.644913	-1.737484
H	-4.096606	0.758016	0.257554
H	-3.359006	2.278903	0.726601
H	-2.465434	0.766616	0.960777
H	-1.499889	3.162769	-0.482494
H	-1.066435	2.543066	-2.064980
H	-0.506049	1.699911	-0.600930

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	1.859191
S2	O6	1.441002
S2	N9	1.674452
S2	O5	1.443159
S2	C18	1.764810
S3	N10	1.753262
S3	O7	1.436761
S3	O8	1.439127
S3	N12	1.605716
F4	C22	1.341235
N9	C15	1.417766
N9	C14	1.405721
N10	N11	1.327020
N10	C24	1.344645
N11	C18	1.299210
N12	C26	1.465718
N12	C25	1.463023
N13	C24	1.306251
N13	C18	1.337191
C14	C19	1.389342
C14	C16	1.398907
C15	C20	1.481766
C15	C17	1.352119
C16	C17	1.430905
C16	C21	1.391126
C19	H27	1.078448
C19	C22	1.378890
C20	H29	1.087028
C20	H28	1.089713
C20	H30	1.088747
C21	C23	1.380016
C21	H31	1.081666
C22	C23	1.389422
C23	H32	1.081310
C24	H33	1.077365
C25	H34	1.086043
C25	H36	1.091751
C25	H35	1.086937
C26	H37	1.086907
C26	H38	1.084658
C26	H39	1.088770

Solvation input


CPCM Dielectric	-0.03348094Eh
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	-4548.39940401	Eh
Nuclear Repulsion	3602.50915378	Eh
Electronic Energy	-8150.90855779	Eh
One Electron Energy	-13462.16077070	Eh
Two Electron Energy	5311.25221291	Eh
Potential Energy	-9086.78724058	Eh
Kinetic Energy	4538.38783658	Eh
Virial Ratio	2.00220597
Dispersion correction	-0.028534544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.05967	33.34899	-0.71068
y	-11.42000	14.07508	2.65508
z	3.65369	-3.52025	0.13344
μ [Debye]			6.99447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39940401	Eh
Final Single Point Energy	-4548.42793855
CPCM Dielectric	-0.03348094	Eh
Nuclear Repulsion	3602.50915378	Eh
Dispersion correction	-0.028534544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License