amisulbrom_CONF86_octanol

Title:	amisulbrom_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423447
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_CONF86_octanol
Br	3.580955	1.899507	-0.626687
S	0.571950	-2.651893	0.540010
S	-2.865617	0.441706	-2.093148
F	-1.332664	1.037406	4.119947
O	0.071123	-3.057723	1.830044
O	1.413337	-3.540778	-0.217515
O	-1.940032	0.939445	-3.070184
O	-4.184916	-0.010062	-2.444839
N	1.352150	-1.183943	0.735686
N	-2.143685	-1.026040	-1.465944
N	-0.992786	-0.939294	-0.807873
N	-2.906498	1.420198	-0.820338
N	-1.746449	-3.056209	-0.831665
C	0.856807	-0.170371	1.567793
C	2.306271	-0.636285	-0.153939
C	1.537189	1.006180	1.233608
C	2.429078	0.672983	0.166101
C	-0.809368	-2.176821	-0.453600
C	-0.131038	-0.189319	2.545589
C	3.029116	-1.410803	-1.191162
C	1.252797	2.194900	1.899331
C	-0.385689	1.012808	3.170185
C	0.278793	2.197905	2.876881
C	-2.591688	-2.296292	-1.477000
C	-3.712602	1.009309	0.325693
C	-1.736301	2.235747	-0.493280
H	-0.680940	-1.071776	2.834596
H	3.602287	-2.232314	-0.763898
H	2.362931	-1.819581	-1.950495
H	3.728971	-0.753837	-1.701843
H	1.775892	3.109610	1.653956
H	0.030076	3.105128	3.410806
H	-3.508346	-2.607396	-1.950834
H	-3.145858	0.369080	1.005958
H	-4.616368	0.492811	0.014967
H	-4.013118	1.906972	0.861429
H	-1.257077	2.611984	-1.391141
H	-1.010987	1.681622	0.102301
H	-2.090617	3.090182	0.079075

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	1.860025
S2	O6	1.439407
S2	N9	1.673881
S2	O5	1.442121
S2	C18	1.766633
S3	N10	1.751813
S3	O8	1.438169
S3	N12	1.605977
S3	O7	1.434939
F4	C22	1.341423
N9	C15	1.414818
N9	C14	1.401818
N10	N11	1.328590
N10	C24	1.346985
N11	C18	1.300240
N12	C26	1.463369
N12	C25	1.460144
N13	C18	1.339544
N13	C24	1.307042
C14	C19	1.390065
C14	C16	1.399597
C15	C20	1.482638
C15	C17	1.353399
C16	C17	1.430405
C16	C21	1.391805
C19	H27	1.079188
C19	C22	1.378433
C20	H28	1.089018
C20	H29	1.089719
C20	H30	1.087289
C21	H31	1.081911
C21	C23	1.379963
C22	C23	1.389971
C23	H32	1.081661
C24	H33	1.077760
C25	H35	1.086330
C25	H36	1.087714
C25	H34	1.092636
C26	H39	1.087745
C26	H37	1.085064
C26	H38	1.089886

Solvation input


CPCM Dielectric	-0.02838959Eh
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	-4548.40067808	Eh
Nuclear Repulsion	3573.35491947	Eh
Electronic Energy	-8121.75559755	Eh
One Electron Energy	-13404.22091886	Eh
Two Electron Energy	5282.46532131	Eh
Potential Energy	-9086.76370317	Eh
Kinetic Energy	4538.36302509	Eh
Virial Ratio	2.00221173
Dispersion correction	-0.027673151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.51057	39.45770	-1.05287
y	-11.21581	13.41224	2.19642
z	4.06649	-3.75139	0.31510
μ [Debye]			6.24274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40067808	Eh
Final Single Point Energy	-4548.42835123
CPCM Dielectric	-0.02838959	Eh
Nuclear Repulsion	3573.35491947	Eh
Dispersion correction	-0.027673151	Eh

Report data

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