amisulbrom_CONF53_octanol

Title:	amisulbrom_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423470
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_CONF53_octanol
Br	4.047497	1.479859	-0.493137
S	0.347472	-2.550257	0.478562
S	-3.802311	0.105353	-1.514134
F	-1.546446	1.565401	3.527547
O	-0.407921	-2.823012	1.674009
O	1.134760	-3.566679	-0.165040
O	-3.740586	0.746274	-2.799607
O	-4.823670	-0.842334	-1.171649
N	1.349518	-1.234964	0.812503
N	-2.298694	-0.796928	-1.498759
N	-1.901449	-1.365009	-0.364689
N	-3.613691	1.171119	-0.326104
N	-0.346094	-1.599417	-1.972462
C	0.836529	-0.088728	1.440220
C	2.476664	-0.871553	0.036511
C	1.655674	0.987470	1.080551
C	2.667084	0.456585	0.217596
C	-0.734854	-1.829729	-0.710304
C	-0.261356	0.077350	2.276711
C	3.292163	-1.825708	-0.752942
C	1.387914	2.265039	1.561576
C	-0.493675	1.361870	2.720910
C	0.296185	2.454495	2.385327
C	-1.361044	-0.935302	-2.457826
C	-2.515317	2.125967	-0.449495
C	-3.987787	0.802363	1.039894
H	-0.901536	-0.729405	2.598723
H	3.596206	-2.688428	-0.163073
H	2.769543	-2.184001	-1.639485
H	4.196723	-1.326390	-1.092213
H	2.016422	3.104542	1.295663
H	0.056105	3.435813	2.771930
H	-1.463286	-0.552557	-3.460235
H	-1.561912	1.695772	-0.132613
H	-2.739055	2.976664	0.189697
H	-2.422282	2.495117	-1.467149
H	-3.206907	0.232393	1.541624
H	-4.910890	0.231874	1.050145
H	-4.164431	1.727055	1.584282

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	1.859508
S2	O6	1.437762
S2	N9	1.686893
S2	O5	1.440176
S2	C18	1.761815
S3	O8	1.434776
S3	N10	1.753628
S3	N12	1.607125
S3	O7	1.437717
F4	C22	1.341795
N9	C15	1.415870
N9	C14	1.403939
N10	C24	1.348386
N10	N11	1.329148
N11	C18	1.302443
N12	C25	1.460611
N12	C26	1.463516
N13	C24	1.306427
N13	C18	1.340605
C14	C19	1.390198
C14	C16	1.399486
C15	C17	1.353884
C15	C20	1.482797
C16	C17	1.431601
C16	C21	1.391137
C19	C22	1.378868
C19	H27	1.079062
C20	H30	1.087498
C20	H29	1.089708
C20	H28	1.088427
C21	C23	1.380700
C21	H31	1.081895
C22	C23	1.389361
C23	H32	1.081705
C24	H33	1.077855
C25	H34	1.092915
C25	H36	1.086530
C25	H35	1.087341
C26	H37	1.089207
C26	H39	1.087482
C26	H38	1.085211

Solvation input


CPCM Dielectric	-0.02704662Eh
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	-4548.40064790	Eh
Nuclear Repulsion	3550.69679174	Eh
Electronic Energy	-8099.09743964	Eh
One Electron Energy	-13359.04774587	Eh
Two Electron Energy	5259.95030623	Eh
Potential Energy	-9086.75432164	Eh
Kinetic Energy	4538.35367374	Eh
Virial Ratio	2.00221379
Dispersion correction	-0.027875334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.36574	44.61925	0.25351
y	-7.25513	10.09306	2.83793
z	4.12090	-4.26160	-0.14070
μ [Debye]			7.25098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.4006479	Eh
Final Single Point Energy	-4548.42852323
CPCM Dielectric	-0.02704662	Eh
Nuclear Repulsion	3550.69679174	Eh
Dispersion correction	-0.027875334	Eh

Report data

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