amisulbrom_CONF24_octanol

Title:	amisulbrom_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423484
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_CONF24_octanol
Br	4.585648	1.120751	-0.117481
S	0.237381	-2.344043	0.307372
S	-3.957864	0.244040	-1.760792
F	-1.403793	1.950685	3.193860
O	-0.554003	-2.629207	1.477056
O	0.913268	-3.390373	-0.412886
O	-3.722321	1.515283	-2.391087
O	-4.699222	-0.797330	-2.416353
N	1.372923	-1.178009	0.734558
N	-2.320803	-0.379616	-1.594096
N	-2.007844	-1.150532	-0.559093
N	-4.450592	0.414305	-0.252061
N	-0.244000	-0.884848	-1.929629
C	0.967080	0.009588	1.356942
C	2.625080	-0.972548	0.110969
C	1.975358	0.957069	1.148549
C	2.991625	0.302996	0.381741
C	-0.759625	-1.420695	-0.814719
C	-0.194582	0.315248	2.056127
C	3.374797	-2.016486	-0.627857
C	1.839257	2.245753	1.654512
C	-0.292078	1.608338	2.523888
C	0.688822	2.575614	2.342965
C	-1.261550	-0.222974	-2.411539
C	-5.102354	-0.688827	0.451063
C	-3.803846	1.403425	0.605303
H	-0.981845	-0.395343	2.259528
H	3.463527	-2.938056	-0.055534
H	2.918217	-2.253303	-1.588453
H	4.381755	-1.658472	-0.829122
H	2.612366	2.987872	1.506389
H	0.546284	3.571239	2.740987
H	-1.280818	0.366113	-3.314293
H	-4.380671	-1.276083	1.018244
H	-5.636692	-1.336316	-0.235911
H	-5.828954	-0.256247	1.135932
H	-3.252294	2.141848	0.030355
H	-3.124276	0.909618	1.298407
H	-4.571819	1.924868	1.173024

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	1.859800
S2	O5	1.440753
S2	O6	1.438889
S2	N9	1.682730
S2	C18	1.762294
S3	O7	1.438336
S3	N12	1.596258
S3	N10	1.759745
S3	O8	1.436601
F4	C22	1.342376
N9	C14	1.400877
N9	C15	1.413851
N10	C24	1.347133
N10	N11	1.327963
N11	C18	1.302453
N12	C26	1.460038
N12	C25	1.461533
N13	C24	1.306033
N13	C18	1.340159
C14	C16	1.399204
C14	C19	1.389873
C15	C20	1.482480
C15	C17	1.354506
C16	C21	1.391125
C16	C17	1.431295
C19	C22	1.378545
C19	H27	1.079859
C20	H30	1.087495
C20	H29	1.089629
C20	H28	1.088447
C21	C23	1.380680
C21	H31	1.081840
C22	C23	1.389432
C23	H32	1.081669
C24	H33	1.078128
C25	H35	1.084755
C25	H34	1.089674
C25	H36	1.088172
C26	H37	1.086298
C26	H38	1.089061
C26	H39	1.088114

Solvation input


CPCM Dielectric	-0.02667533Eh
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	-4548.40017222	Eh
Nuclear Repulsion	3490.80334180	Eh
Electronic Energy	-8039.20351402	Eh
One Electron Energy	-13239.83449203	Eh
Two Electron Energy	5200.63097802	Eh
Potential Energy	-9086.76006031	Eh
Kinetic Energy	4538.35988809	Eh
Virial Ratio	2.00221232
Dispersion correction	-0.025714898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.55467	54.84890	-0.70577
y	-10.48916	12.19621	1.70705
z	2.89875	-2.29318	0.60558
μ [Debye]			4.94107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40017222	Eh
Final Single Point Energy	-4548.42588712
CPCM Dielectric	-0.02667533	Eh
Nuclear Repulsion	3490.8033418	Eh
Dispersion correction	-0.025714898	Eh

Report data

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