amisulbrom_CONF51_octanol

Title:	amisulbrom_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423471
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_CONF51_octanol
Br	3.937227	1.512282	-0.601275
S	0.358802	-2.574384	0.540734
S	-3.704165	0.149092	-1.527424
F	-1.488655	1.534813	3.643506
O	-0.397502	-2.818755	1.741583
O	1.156723	-3.603340	-0.068730
O	-3.602585	0.770259	-2.820288
O	-4.774913	-0.743161	-1.185427
N	1.348027	-1.240600	0.840160
N	-2.244958	-0.823718	-1.489461
N	-1.848579	-1.340874	-0.331478
N	-3.471934	1.215345	-0.348275
N	-0.359325	-1.774267	-1.959817
C	0.838372	-0.097215	1.476973
C	2.435927	-0.862888	0.015360
C	1.623650	0.990017	1.076511
C	2.608379	0.469974	0.176636
C	-0.722286	-1.897605	-0.675075
C	-0.228091	0.058577	2.355017
C	3.231813	-1.809081	-0.803453
C	1.353474	2.267096	1.557689
C	-0.464260	1.342515	2.798593
C	0.292974	2.445344	2.423681
C	-1.348357	-1.083484	-2.461896
C	-2.322364	2.109051	-0.465535
C	-3.880377	0.882159	1.017320
H	-0.843885	-0.755084	2.705011
H	2.674508	-2.184856	-1.661417
H	4.109859	-1.296549	-1.189329
H	3.578986	-2.660875	-0.221737
H	1.956404	3.114652	1.260054
H	0.051618	3.425806	2.811624
H	-1.458943	-0.762937	-3.485005
H	-1.407224	1.643841	-0.091006
H	-2.527282	2.997517	0.126745
H	-2.168806	2.426544	-1.493277
H	-4.008442	1.821128	1.550800
H	-3.137441	0.273628	1.530917
H	-4.834663	0.365671	1.022929

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	1.859405
S2	O6	1.437663
S2	O5	1.440053
S2	N9	1.687365
S2	C18	1.762093
S3	O8	1.435123
S3	N10	1.754162
S3	N12	1.606617
S3	O7	1.437938
F4	C22	1.341731
N9	C15	1.416505
N9	C14	1.404496
N10	C24	1.347962
N10	N11	1.328718
N11	C18	1.302515
N12	C25	1.460812
N12	C26	1.463792
N13	C24	1.306694
N13	C18	1.340714
C14	C19	1.390171
C14	C16	1.399680
C15	C17	1.353614
C15	C20	1.482960
C16	C17	1.431751
C16	C21	1.391207
C19	C22	1.378779
C19	H27	1.078769
C20	H30	1.088336
C20	H29	1.087453
C20	H28	1.089907
C21	C23	1.380715
C21	H31	1.081879
C22	C23	1.389314
C23	H32	1.081692
C24	H33	1.077837
C25	H34	1.092782
C25	H36	1.086571
C25	H35	1.087271
C26	H39	1.085105
C26	H37	1.087504
C26	H38	1.089057

Solvation input


CPCM Dielectric	-0.02696109Eh
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	-4548.40044163	Eh
Nuclear Repulsion	3560.92968476	Eh
Electronic Energy	-8109.33012638	Eh
One Electron Energy	-13379.42701113	Eh
Two Electron Energy	5270.09688475	Eh
Potential Energy	-9086.75407694	Eh
Kinetic Energy	4538.35363532	Eh
Virial Ratio	2.00221376
Dispersion correction	-0.028144571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.74118	43.02845	0.28726
y	-7.53780	10.31840	2.78060
z	4.82440	-5.03143	-0.20703
μ [Debye]			7.12479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40044163	Eh
Final Single Point Energy	-4548.4285862
CPCM Dielectric	-0.02696109	Eh
Nuclear Repulsion	3560.92968476	Eh
Dispersion correction	-0.028144571	Eh

Report data

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