amisulbrom_CONF55_octanol

Title:	amisulbrom_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423468
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_CONF55_octanol
Br	4.054912	1.456857	-0.534807
S	0.328458	-2.531423	0.506010
S	-3.764804	0.150272	-1.569964
F	-1.515725	1.636287	3.515684
O	-0.435501	-2.773993	1.702765
O	1.107263	-3.574149	-0.105585
O	-3.623950	0.866912	-2.808893
O	-4.812265	-0.808186	-1.357962
N	1.341685	-1.219891	0.817522
N	-2.267391	-0.763232	-1.519175
N	-1.884427	-1.308532	-0.369961
N	-3.643870	1.137938	-0.310274
N	-0.349268	-1.652745	-1.976997
C	0.846076	-0.063695	1.440926
C	2.464436	-0.873922	0.026866
C	1.675797	1.000075	1.068757
C	2.672310	0.452757	0.198756
C	-0.737169	-1.825961	-0.705741
C	-0.247049	0.122258	2.279701
C	3.253904	-1.840872	-0.773433
C	1.427035	2.283692	1.543816
C	-0.462710	1.412762	2.714673
C	0.341651	2.492504	2.371242
C	-1.344326	-0.970215	-2.478984
C	-2.561305	2.119589	-0.324934
C	-4.070977	0.686478	1.015356
H	-0.897693	-0.673569	2.607626
H	2.706030	-2.203958	-1.642658
H	4.152296	-1.350604	-1.140959
H	3.567930	-2.700225	-0.183924
H	2.064992	3.113347	1.269901
H	0.115980	3.479508	2.751933
H	-1.440573	-0.619271	-3.493519
H	-2.455675	2.579717	-1.303400
H	-1.607022	1.679379	-0.026699
H	-2.817376	2.903760	0.383465
H	-4.379738	1.567535	1.573693
H	-3.267626	0.182329	1.551191
H	-4.925124	0.021296	0.945171

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	1.859548
S2	O6	1.438007
S2	O5	1.440381
S2	N9	1.686353
S2	C18	1.761130
S3	O8	1.435535
S3	N10	1.754798
S3	N12	1.605281
S3	O7	1.438179
F4	C22	1.341798
N9	C15	1.416122
N9	C14	1.403941
N10	C24	1.347637
N10	N11	1.328422
N11	C18	1.302567
N12	C25	1.461438
N12	C26	1.464080
N13	C24	1.306897
N13	C18	1.340359
C14	C19	1.390340
C14	C16	1.399483
C15	C17	1.353822
C15	C20	1.482812
C16	C17	1.431606
C16	C21	1.391128
C19	C22	1.378808
C19	H27	1.078987
C20	H30	1.088403
C20	H29	1.087449
C20	H28	1.089747
C21	C23	1.380686
C21	H31	1.081825
C22	C23	1.389527
C23	H32	1.081679
C24	H33	1.077825
C25	H35	1.092422
C25	H34	1.086403
C25	H36	1.087348
C26	H38	1.089338
C26	H37	1.087812
C26	H39	1.084878

Solvation input


CPCM Dielectric	-0.02677864Eh
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	-4548.40057818	Eh
Nuclear Repulsion	3548.99000559	Eh
Electronic Energy	-8097.39058378	Eh
One Electron Energy	-13355.63549524	Eh
Two Electron Energy	5258.24491146	Eh
Potential Energy	-9086.75111764	Eh
Kinetic Energy	4538.35053946	Eh
Virial Ratio	2.00221447
Dispersion correction	-0.027746895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.89419	45.05603	0.16184
y	-7.53842	10.24879	2.71036
z	4.74618	-4.80778	-0.06160
μ [Debye]			6.90324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40057818	Eh
Final Single Point Energy	-4548.42832508
CPCM Dielectric	-0.02677864	Eh
Nuclear Repulsion	3548.99000559	Eh
Dispersion correction	-0.027746895	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License