amisulbrom_CONF92_octanol

Title:	amisulbrom_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423443
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_CONF92_octanol
Br	4.747452	0.997206	-0.261016
S	0.164235	-2.131103	0.514993
S	-3.838486	0.636168	-1.647548
F	-0.848839	2.338964	3.525714
O	-0.574310	-2.191473	1.750093
O	0.782931	-3.300556	-0.049042
O	-3.381258	1.961626	-1.337197
O	-4.359057	0.300698	-2.945124
N	1.342125	-0.948407	0.702515
N	-2.408330	-0.381240	-1.558870
N	-1.948414	-0.752102	-0.370868
N	-4.769924	0.077963	-0.474177
N	-0.606931	-1.487121	-2.018529
C	1.123537	0.235224	1.416169
C	2.565060	-0.861052	0.002085
C	2.238140	1.055709	1.201485
C	3.108718	0.338085	0.322409
C	-0.879614	-1.414813	-0.708799
C	0.050423	0.650759	2.197239
C	3.101975	-1.913711	-0.894101
C	2.311310	2.309433	1.801299
C	0.163929	1.902379	2.761789
C	1.262961	2.735955	2.590690
C	-1.601595	-0.821746	-2.543164
C	-5.294223	-1.280649	-0.583686
C	-4.632377	0.587094	0.889442
H	-0.829781	0.055042	2.382447
H	4.047690	-1.576531	-1.311299
H	3.290712	-2.848319	-0.368570
H	2.436379	-2.121676	-1.731727
H	3.171648	2.948390	1.652744
H	1.287484	3.704899	3.070852
H	-1.776669	-0.639605	-3.591164
H	-5.439656	-1.571013	-1.620153
H	-6.264731	-1.306667	-0.092643
H	-4.632163	-1.998366	-0.096784
H	-5.619820	0.570021	1.346306
H	-4.280818	1.613455	0.895265
H	-3.954985	-0.031855	1.477005

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	1.860181
S2	O6	1.438242
S2	N9	1.679690
S2	O5	1.440335
S2	C18	1.760784
S3	O7	1.436041
S3	O8	1.437789
S3	N12	1.598740
S3	N10	1.757364
F4	C22	1.341599
N9	C14	1.399309
N9	C15	1.412021
N10	C24	1.346737
N10	N11	1.326804
N11	C18	1.302197
N12	C26	1.462050
N12	C25	1.460379
N13	C18	1.339768
N13	C24	1.306645
C14	C16	1.400580
C14	C19	1.390796
C15	C20	1.483077
C15	C17	1.355028
C16	C21	1.391745
C16	C17	1.430267
C19	C22	1.377735
C19	H27	1.078860
C20	H29	1.088713
C20	H30	1.089901
C20	H28	1.087254
C21	C23	1.379889
C21	H31	1.081904
C22	C23	1.389962
C23	H32	1.081670
C24	H33	1.078021
C25	H36	1.091107
C25	H35	1.087973
C25	H34	1.086152
C26	H39	1.089582
C26	H38	1.084917
C26	H37	1.088145

Solvation input


CPCM Dielectric	-0.02809554Eh
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	-4548.40212933	Eh
Nuclear Repulsion	3446.88000152	Eh
Electronic Energy	-7995.28213085	Eh
One Electron Energy	-13152.48559348	Eh
Two Electron Energy	5157.20346263	Eh
Potential Energy	-9086.76291523	Eh
Kinetic Energy	4538.36078590	Eh
Virial Ratio	2.00221255
Dispersion correction	-0.023993059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.89529	59.21606	-1.67923
y	-14.51762	14.52183	0.00421
z	0.93261	-1.26459	-0.33198
μ [Debye]			4.35090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40212933	Eh
Final Single Point Energy	-4548.42612239
CPCM Dielectric	-0.02809554	Eh
Nuclear Repulsion	3446.88000152	Eh
Dispersion correction	-0.023993059	Eh

Report data

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