amisulbrom_CONF82_octanol

Title:	amisulbrom_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423451
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_CONF82_octanol
Br	3.231300	2.039115	-0.720029
S	0.596243	-2.683528	0.612451
S	-2.832435	0.318132	-2.135956
F	-1.208059	0.843693	4.405569
O	0.163440	-3.130517	1.912966
O	1.438308	-3.526107	-0.195796
O	-2.031108	0.535056	-3.307385
O	-4.229255	-0.014278	-2.216759
N	1.333789	-1.190995	0.799429
N	-2.170373	-1.111203	-1.365433
N	-0.975412	-1.029751	-0.791093
N	-2.564176	1.479852	-1.062334
N	-1.847709	-3.084865	-0.537984
C	0.835678	-0.211816	1.671688
C	2.177566	-0.578686	-0.157638
C	1.410780	1.007502	1.294879
C	2.237433	0.735509	0.159275
C	-0.839518	-2.231772	-0.314018
C	-0.064478	-0.297642	2.727297
C	2.859596	-1.301759	-1.257444
C	1.101070	2.174342	1.986790
C	-0.346373	0.884401	3.378415
C	0.210999	2.111499	3.039329
C	-2.690946	-2.343583	-1.207607
C	-3.192112	1.357164	0.250479
C	-1.298352	2.213303	-1.085105
H	-0.527440	-1.215456	3.055084
H	3.491541	-2.107980	-0.888707
H	2.158240	-1.721202	-1.978865
H	3.497108	-0.607285	-1.799335
H	1.542495	3.121648	1.706884
H	-0.053247	2.999401	3.597689
H	-3.653679	-2.643704	-1.588430
H	-3.376623	2.359102	0.631812
H	-2.545102	0.825623	0.951981
H	-4.148921	0.845904	0.190199
H	-0.511421	1.678071	-0.554279
H	-1.472815	3.169504	-0.596380
H	-0.980676	2.415400	-2.102954

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	1.860198
S2	O6	1.439540
S2	N9	1.675288
S2	O5	1.441685
S2	C18	1.767438
S3	O7	1.435767
S3	N10	1.753576
S3	O8	1.438100
S3	N12	1.604438
F4	C22	1.341345
N9	C15	1.415224
N9	C14	1.402762
N10	C24	1.347095
N10	N11	1.328319
N11	C18	1.300355
N12	C26	1.463140
N12	C25	1.460423
N13	C24	1.307265
N13	C18	1.339544
C14	C19	1.389949
C14	C16	1.399808
C15	C20	1.482421
C15	C17	1.353191
C16	C17	1.430710
C16	C21	1.391466
C19	C22	1.378639
C19	H27	1.078963
C20	H28	1.088721
C20	H29	1.090083
C20	H30	1.087364
C21	H31	1.081939
C21	C23	1.379860
C22	C23	1.389753
C23	H32	1.081648
C24	H33	1.077940
C25	H36	1.086510
C25	H35	1.092366
C25	H34	1.087814
C26	H37	1.089729
C26	H39	1.085255
C26	H38	1.087938

Solvation input


CPCM Dielectric	-0.02803985Eh
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	-4548.40017034	Eh
Nuclear Repulsion	3591.73249095	Eh
Electronic Energy	-8140.13266129	Eh
One Electron Energy	-13440.71649267	Eh
Two Electron Energy	5300.58383138	Eh
Potential Energy	-9086.75440273	Eh
Kinetic Energy	4538.35423239	Eh
Virial Ratio	2.00221356
Dispersion correction	-0.028215601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.19926	34.47239	-0.72687
y	-11.15406	13.65310	2.49905
z	3.15437	-3.04958	0.10478
μ [Debye]			6.62067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40017034	Eh
Final Single Point Energy	-4548.42838594
CPCM Dielectric	-0.02803985	Eh
Nuclear Repulsion	3591.73249095	Eh
Dispersion correction	-0.028215601	Eh

Report data

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