amisulbrom_CONF54_octanol

Title:	amisulbrom_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423469
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_CONF54_octanol
Br	4.175612	1.445193	-0.236827
S	0.337781	-2.542820	0.334502
S	-3.824259	0.147582	-1.602369
F	-1.666909	1.476839	3.417295
O	-0.443368	-2.882644	1.495386
O	1.129712	-3.527001	-0.352416
O	-3.742202	0.884105	-2.834960
O	-4.816592	-0.864061	-1.372155
N	1.343279	-1.260180	0.766162
N	-2.285054	-0.694686	-1.591853
N	-1.912280	-1.343021	-0.493001
N	-3.728537	1.129995	-0.334247
N	-0.289984	-1.396408	-2.049986
C	0.821363	-0.135924	1.423319
C	2.521372	-0.887847	0.076112
C	1.685168	0.935725	1.169760
C	2.732866	0.423440	0.339773
C	-0.718998	-1.742634	-0.827476
C	-0.326266	0.016207	2.192668
C	3.357353	-1.820976	-0.716809
C	1.414025	2.194415	1.696592
C	-0.561400	1.283633	2.681775
C	0.273438	2.370720	2.454500
C	-1.307501	-0.725845	-2.520579
C	-4.122231	0.640605	0.987524
C	-2.684197	2.151563	-0.355999
H	-1.002799	-0.790014	2.431481
H	2.873976	-2.124540	-1.645157
H	4.288125	-1.326862	-0.985095
H	3.612521	-2.717955	-0.155326
H	2.076296	3.030020	1.513167
H	0.027169	3.338355	2.870616
H	-1.383420	-0.263512	-3.491290
H	-4.365354	1.510665	1.592677
H	-3.328068	0.074575	1.472606
H	-5.013138	0.024047	0.923537
H	-2.606102	2.616895	-1.334627
H	-1.710278	1.749612	-0.068513
H	-2.961698	2.925424	0.355692

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	1.859560
S2	O6	1.437923
S2	N9	1.685978
S2	O5	1.439905
S2	C18	1.762746
S3	N12	1.606995
S3	O7	1.438221
S3	N10	1.754616
S3	O8	1.435669
F4	C22	1.341815
N9	C15	1.415169
N9	C14	1.402927
N10	C24	1.348745
N10	N11	1.329201
N11	C18	1.302108
N12	C26	1.461068
N12	C25	1.463412
N13	C18	1.341065
N13	C24	1.306313
C14	C16	1.399601
C14	C19	1.389998
C15	C17	1.354149
C15	C20	1.482672
C16	C17	1.431428
C16	C21	1.391176
C19	C22	1.378725
C19	H27	1.079222
C20	H29	1.087411
C20	H28	1.089786
C20	H30	1.088552
C21	H31	1.081889
C21	C23	1.380741
C22	C23	1.389376
C23	H32	1.081720
C24	H33	1.077866
C25	H34	1.087347
C25	H35	1.089215
C25	H36	1.085336
C26	H38	1.092122
C26	H37	1.086437
C26	H39	1.087369

Solvation input


CPCM Dielectric	-0.02730999Eh
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	-4548.40091279	Eh
Nuclear Repulsion	3541.06889629	Eh
Electronic Energy	-8089.46980907	Eh
One Electron Energy	-13339.85119097	Eh
Two Electron Energy	5250.38138190	Eh
Potential Energy	-9086.74769262	Eh
Kinetic Energy	4538.34677983	Eh
Virial Ratio	2.00221537
Dispersion correction	-0.027627601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.16574	46.34309	0.17735
y	-7.19262	10.04171	2.84908
z	2.21964	-2.13987	0.07977
μ [Debye]			7.25864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40091279	Eh
Final Single Point Energy	-4548.42854039
CPCM Dielectric	-0.02730999	Eh
Nuclear Repulsion	3541.06889629	Eh
Dispersion correction	-0.027627601	Eh

Report data

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