amisulbrom_CONF127_octanol

Title:	amisulbrom_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423488
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_CONF127_octanol
Br	3.886897	1.157050	-1.313970
S	-0.097308	-1.706371	1.350098
S	-3.552647	0.091098	-2.276993
F	1.501919	2.069149	5.080132
O	-0.307455	-1.770447	2.772962
O	0.094359	-2.895412	0.563352
O	-4.716737	0.858970	-1.924878
O	-2.536732	0.598755	-3.155744
N	1.215472	-0.690846	1.088929
N	-2.759990	-0.088205	-0.720991
N	-1.770919	-0.964734	-0.599380
N	-3.947736	-1.404720	-2.690961
N	-2.117029	0.130954	1.333286
C	1.612145	0.335321	1.956873
C	1.888440	-0.552192	-0.146553
C	2.572022	1.096564	1.276415
C	2.712010	0.515367	-0.022540
C	-1.430986	-0.792253	0.646276
C	1.222942	0.650419	3.254597
C	1.700821	-1.448563	-1.314146
C	3.178785	2.183626	1.898519
C	1.845681	1.738275	3.826047
C	2.811755	2.507511	3.188102
C	-2.965812	0.564924	0.439239
C	-4.948501	-2.102706	-1.888175
C	-2.973304	-2.265815	-3.360274
H	0.488172	0.096536	3.816513
H	2.024703	-2.467089	-1.105196
H	0.666653	-1.484209	-1.656415
H	2.296894	-1.078905	-2.144793
H	3.927881	2.771271	1.384679
H	3.263514	3.345555	3.701560
H	-3.721971	1.320263	0.579087
H	-5.432052	-2.837735	-2.527979
H	-5.714859	-1.423087	-1.526744
H	-4.493086	-2.620082	-1.041514
H	-2.396589	-2.849908	-2.642981
H	-2.296729	-1.688887	-3.982263
H	-3.527807	-2.942356	-4.007478

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	1.860083
S2	N9	1.680146
S2	O6	1.438584
S2	O5	1.439725
S2	C18	1.763427
S3	N12	1.601542
S3	N10	1.755448
S3	O7	1.438304
S3	O8	1.435967
F4	C22	1.341782
N9	C15	1.413693
N9	C14	1.401319
N10	N11	1.327160
N10	C24	1.347247
N11	C18	1.302675
N12	C26	1.462526
N12	C25	1.460541
N13	C18	1.339757
N13	C24	1.306936
C14	C16	1.401384
C14	C19	1.390990
C15	C17	1.354005
C15	C20	1.483899
C16	C17	1.429920
C16	C21	1.391718
C19	C22	1.377603
C19	H27	1.078157
C20	H28	1.089016
C20	H29	1.089918
C20	H30	1.087164
C21	C23	1.379361
C21	H31	1.081898
C22	C23	1.389963
C23	H32	1.081685
C24	H33	1.077901
C25	H34	1.087860
C25	H36	1.091749
C25	H35	1.086195
C26	H37	1.090080
C26	H39	1.088143
C26	H38	1.085113

Solvation input


CPCM Dielectric	-0.02946507Eh
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	-4548.40259511	Eh
Nuclear Repulsion	3426.04818863	Eh
Electronic Energy	-7974.45078374	Eh
One Electron Energy	-13110.87081965	Eh
Two Electron Energy	5136.42003590	Eh
Potential Energy	-9086.74990016	Eh
Kinetic Energy	4538.34730504	Eh
Virial Ratio	2.00221563
Dispersion correction	-0.023660420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.71665	49.93836	-1.77829
y	-23.81877	22.88514	-0.93363
z	-3.05422	1.11436	-1.93986
μ [Debye]			7.09751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40259511	Eh
Final Single Point Energy	-4548.42625553
CPCM Dielectric	-0.02946507	Eh
Nuclear Repulsion	3426.04818863	Eh
Dispersion correction	-0.023660420	Eh

Report data

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