amisulbrom_CONF34_octanol

Title:	amisulbrom_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423479
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_CONF34_octanol
Br	3.847718	-0.294177	2.736511
S	0.879857	-1.146425	-1.925592
S	-4.319168	-0.600739	-0.857146
F	-0.400119	3.975151	-0.615623
O	1.454965	-2.448394	-2.135731
O	0.718175	-0.214001	-3.011746
O	-4.807515	-1.251149	-2.039620
O	-4.845963	-0.889112	0.449140
N	1.754050	-0.371322	-0.717918
N	-2.654738	-1.128731	-0.687401
N	-1.754666	-0.752247	-1.589697
N	-4.202061	0.977759	-1.101639
N	-0.820245	-2.055443	-0.012380
C	1.392557	0.904487	-0.270521
C	2.597893	-0.982263	0.236835
C	2.033704	1.112246	0.956036
C	2.777593	-0.078861	1.230479
C	-0.683616	-1.336122	-1.134664
C	0.555800	1.861888	-0.832645
C	3.193064	-2.332143	0.091067
C	1.861845	2.311563	1.639996
C	0.403816	3.026749	-0.111423
C	1.035236	3.276884	1.101048
C	-2.089262	-1.906570	0.257355
C	-3.659353	1.805251	-0.029618
C	-4.021860	1.504640	-2.453205
H	0.057865	1.747357	-1.783703
H	3.902144	-2.499125	0.898370
H	2.447132	-3.124124	0.147266
H	3.735262	-2.439414	-0.847046
H	2.359495	2.491551	2.583530
H	0.877111	4.218709	1.608992
H	-2.626841	-2.326929	1.091629
H	-2.573121	1.892024	-0.102842
H	-3.920036	1.414890	0.949874
H	-4.095668	2.797818	-0.118073
H	-4.478660	2.491686	-2.479973
H	-4.523351	0.885380	-3.189517
H	-2.967326	1.593234	-2.714836

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	1.860016
S2	O6	1.440585
S2	N9	1.680320
S2	O5	1.438760
S2	C18	1.762385
S3	N10	1.754399
S3	O7	1.435187
S3	O8	1.437726
S3	N12	1.601608
F4	C22	1.341639
N9	C15	1.413108
N9	C14	1.399475
N10	C24	1.348095
N10	N11	1.328912
N11	C18	1.301965
N12	C26	1.461782
N12	C25	1.458939
N13	C24	1.305881
N13	C18	1.340004
C14	C16	1.399527
C14	C19	1.390238
C15	C20	1.482448
C15	C17	1.354901
C16	C21	1.391294
C16	C17	1.430883
C19	H27	1.079615
C19	C22	1.378463
C20	H29	1.089407
C20	H28	1.087389
C20	H30	1.088826
C21	C23	1.380432
C21	H31	1.081808
C22	C23	1.389728
C23	H32	1.081686
C24	H33	1.077825
C25	H34	1.092150
C25	H36	1.087835
C25	H35	1.086159
C26	H38	1.084957
C26	H39	1.090111
C26	H37	1.087953

Solvation input


CPCM Dielectric	-0.02736302Eh
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	-4548.40208144	Eh
Nuclear Repulsion	3477.68994668	Eh
Electronic Energy	-8026.09202812	Eh
One Electron Energy	-13213.50316423	Eh
Two Electron Energy	5187.41113611	Eh
Potential Energy	-9086.75973272	Eh
Kinetic Energy	4538.35765129	Eh
Virial Ratio	2.00221323
Dispersion correction	-0.025376876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.55076	45.75592	-0.79484
y	7.62253	-5.86036	1.76217
z	-28.40404	29.97946	1.57543
μ [Debye]			6.33871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40208144	Eh
Final Single Point Energy	-4548.42745831
CPCM Dielectric	-0.02736302	Eh
Nuclear Repulsion	3477.68994668	Eh
Dispersion correction	-0.025376876	Eh

Report data

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