amisulbrom_CONF69_water

Title:	amisulbrom_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423418
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_CONF69_water
Br	2.289746	-1.577234	3.131793
S	1.469380	-0.395909	-2.195377
S	-3.749602	0.105163	-1.385563
F	-0.102322	4.214160	0.276308
O	2.190951	-1.539041	-2.688794
O	1.489120	0.857486	-2.906389
O	-4.107395	0.682238	-2.650639
O	-4.524781	-0.941167	-0.774507
N	1.977780	-0.084354	-0.616828
N	-2.211985	-0.696015	-1.636946
N	-1.169321	0.011719	-2.061379
N	-3.400931	1.265472	-0.320680
N	-0.539754	-2.058124	-1.429721
C	1.387310	0.972364	0.102699
C	2.328448	-1.114641	0.295327
C	1.392061	0.617565	1.455285
C	1.989847	-0.682178	1.531178
C	-0.209375	-0.854582	-1.916088
C	0.886327	2.193594	-0.329495
C	3.024603	-2.365218	-0.090655
C	0.887011	1.490288	2.413116
C	0.390856	3.025058	0.653238
C	0.374831	2.706152	2.004864
C	-1.825020	-1.926252	-1.246510
C	-2.769009	0.828392	0.925059
C	-2.952394	2.566255	-0.826752
H	0.887785	2.515987	-1.358945
H	3.400269	-2.855484	0.804212
H	2.368108	-3.073268	-0.594280
H	3.876669	-2.168956	-0.738215
H	0.890380	1.230062	3.462905
H	-0.028704	3.407635	2.722108
H	-2.495776	-2.676060	-0.860545
H	-3.243675	-0.066109	1.318119
H	-2.900964	1.617900	1.659919
H	-1.698254	0.646334	0.800620
H	-3.023541	3.265879	0.001689
H	-3.608549	2.921653	-1.614081
H	-1.926653	2.542749	-1.190930

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	1.858234
S2	N9	1.687410
S2	O5	1.439054
S2	O6	1.441155
S2	C18	1.762555
S3	O8	1.438436
S3	N10	1.751955
S3	N12	1.613030
S3	O7	1.435775
F4	C22	1.341367
N9	C14	1.408200
N9	C15	1.420030
N10	N11	1.329729
N10	C24	1.347466
N11	C18	1.301185
N12	C25	1.463636
N12	C26	1.466060
N13	C18	1.339484
N13	C24	1.304939
C14	C19	1.388949
C14	C16	1.398354
C15	C20	1.482416
C15	C17	1.352406
C16	C21	1.390741
C16	C17	1.432634
C19	C22	1.379343
C19	H27	1.078752
C20	H28	1.087324
C20	H29	1.089017
C20	H30	1.088058
C21	H31	1.081566
C21	C23	1.381059
C22	C23	1.388831
C23	H32	1.081369
C24	H33	1.077541
C25	H36	1.093228
C25	H35	1.086625
C25	H34	1.086249
C26	H39	1.088725
C26	H38	1.084774
C26	H37	1.086669

Solvation input


CPCM Dielectric	-0.03281422Eh
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	-4548.39972979	Eh
Nuclear Repulsion	3576.97169654	Eh
Electronic Energy	-8125.37142633	Eh
One Electron Energy	-13411.36271708	Eh
Two Electron Energy	5285.99129074	Eh
Potential Energy	-9086.77598121	Eh
Kinetic Energy	4538.37625141	Eh
Virial Ratio	2.00220860
Dispersion correction	-0.028860606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.26355	27.50545	-0.75809
y	17.56203	-17.13375	0.42828
z	-25.15253	28.21142	3.05889
μ [Debye]			8.08393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39972979	Eh
Final Single Point Energy	-4548.4285904
CPCM Dielectric	-0.03281422	Eh
Nuclear Repulsion	3576.97169654	Eh
Dispersion correction	-0.028860606	Eh

Report data

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