amisulbrom_CONF88_octanol

Title:	amisulbrom_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423446
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_CONF88_octanol
Br	3.330414	1.748829	-0.786055
S	0.410545	-2.681448	0.678446
S	-3.436840	0.167230	-1.617544
F	-1.192261	1.094987	4.364786
O	-0.363322	-2.938922	1.864900
O	1.266543	-3.685696	0.107566
O	-3.437440	0.452472	-3.026821
O	-4.550547	-0.449016	-0.954987
N	1.335899	-1.300984	0.977068
N	-2.119428	-0.984518	-1.490679
N	-1.679817	-1.325737	-0.284443
N	-2.917285	1.430864	-0.772296
N	-0.417259	-2.257451	-1.894401
C	0.819444	-0.228390	1.725249
C	2.231310	-0.789558	0.001889
C	1.405449	0.945181	1.237279
C	2.274147	0.552273	0.167644
C	-0.666556	-2.086348	-0.588607
C	-0.068145	-0.207681	2.794274
C	2.997171	-1.637348	-0.944455
C	1.102387	2.175804	1.810785
C	-0.341766	1.032893	3.329580
C	0.212906	2.219453	2.865409
C	-1.359154	-1.543212	-2.452903
C	-3.128553	1.474565	0.674201
C	-1.722574	2.121971	-1.247467
H	-0.521634	-1.089798	3.217418
H	3.527026	-2.437043	-0.429906
H	2.369359	-2.084859	-1.715235
H	3.739160	-1.025910	-1.452518
H	1.553941	3.088482	1.445284
H	-0.046746	3.158745	3.334772
H	-1.527411	-1.408987	-3.509007
H	-2.331929	0.962932	1.215073
H	-4.084619	1.039567	0.946075
H	-3.143114	2.521991	0.967771
H	-1.673390	2.137677	-2.332511
H	-0.811368	1.668226	-0.848680
H	-1.772590	3.153204	-0.905232

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	1.859298
S2	O6	1.437759
S2	O5	1.439735
S2	N9	1.688531
S2	C18	1.766271
S3	N10	1.754478
S3	O7	1.437854
S3	O8	1.434951
S3	N12	1.606597
F4	C22	1.341212
N9	C14	1.406044
N9	C15	1.419257
N10	N11	1.328418
N10	C24	1.347602
N11	C18	1.302975
N12	C25	1.462497
N12	C26	1.459709
N13	C24	1.307374
N13	C18	1.340344
C14	C16	1.399566
C14	C19	1.389625
C15	C20	1.483529
C15	C17	1.352708
C16	C21	1.391111
C16	C17	1.432875
C19	C22	1.378566
C19	H27	1.078348
C20	H28	1.088586
C20	H29	1.090191
C20	H30	1.087443
C21	C23	1.380331
C21	H31	1.081884
C22	C23	1.389619
C23	H32	1.081661
C24	H33	1.077814
C25	H34	1.090376
C25	H36	1.087886
C25	H35	1.084989
C26	H37	1.086272
C26	H39	1.087689
C26	H38	1.093258

Solvation input


CPCM Dielectric	-0.02757280Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39910657	Eh
Nuclear Repulsion	3584.60598265	Eh
Electronic Energy	-8133.00508922	Eh
One Electron Energy	-13426.64117117	Eh
Two Electron Energy	5293.63608195	Eh
Potential Energy	-9086.74822305	Eh
Kinetic Energy	4538.34911648	Eh
Virial Ratio	2.00221446
Dispersion correction	-0.028225051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.26504	34.86081	0.59577
y	-8.08693	11.08123	2.99430
z	3.07591	-3.89430	-0.81839
μ [Debye]			8.03406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39910657	Eh
Final Single Point Energy	-4548.42733162
CPCM Dielectric	-0.0275728	Eh
Nuclear Repulsion	3584.60598265	Eh
Dispersion correction	-0.028225051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License