amisulbrom_CONF69_octanol

Title:	amisulbrom_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423459
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_CONF69_octanol
Br	2.374553	-1.559902	3.145977
S	1.490054	-0.361691	-2.198016
S	-3.737129	0.043553	-1.356117
F	-0.086242	4.226419	0.332927
O	2.240069	-1.481711	-2.697810
O	1.502164	0.913576	-2.866755
O	-4.120705	0.560854	-2.638350
O	-4.472638	-0.998228	-0.691925
N	1.948033	-0.086844	-0.597239
N	-2.180942	-0.726948	-1.600979
N	-1.148848	0.016991	-1.984030
N	-3.403345	1.251946	-0.349501
N	-0.512887	-2.104632	-1.594504
C	1.406179	0.985623	0.130166
C	2.314296	-1.116824	0.304023
C	1.461136	0.642259	1.485923
C	2.038153	-0.666447	1.550317
C	-0.184773	-0.858646	-1.965307
C	0.886386	2.203752	-0.292135
C	2.932096	-2.402745	-0.101342
C	0.994451	1.525346	2.454264
C	0.427689	3.042940	0.701037
C	0.465321	2.736718	2.055639
C	-1.794760	-1.996730	-1.364945
C	-2.839834	0.905330	0.953107
C	-2.988725	2.546576	-0.893320
H	0.842632	2.515822	-1.323921
H	3.288592	-2.922441	0.784920
H	2.223591	-3.064372	-0.599827
H	3.785489	-2.256862	-0.760608
H	1.036322	1.273645	3.505591
H	0.088748	3.444280	2.782026
H	-2.462056	-2.779706	-1.043498
H	-3.273978	-0.011036	1.343645
H	-3.081221	1.706476	1.647728
H	-1.753162	0.798347	0.907896
H	-3.150890	3.285309	-0.112082
H	-3.600981	2.825375	-1.744874
H	-1.939144	2.554099	-1.183378

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	1.859451
S2	N9	1.687534
S2	O5	1.437624
S2	O6	1.440022
S2	C18	1.762431
S3	O7	1.434870
S3	O8	1.437857
S3	N10	1.753667
S3	N12	1.607763
F4	C22	1.341735
N9	C14	1.404603
N9	C15	1.416785
N10	C24	1.348034
N10	N11	1.328680
N11	C18	1.302510
N12	C26	1.464143
N12	C25	1.460984
N13	C24	1.306728
N13	C18	1.340759
C14	C19	1.390094
C14	C16	1.399641
C15	C20	1.483102
C15	C17	1.353641
C16	C21	1.391158
C16	C17	1.431715
C19	C22	1.378778
C19	H27	1.078835
C20	H28	1.087490
C20	H30	1.088206
C20	H29	1.090054
C21	H31	1.081848
C21	C23	1.380689
C22	C23	1.389293
C23	H32	1.081707
C24	H33	1.077805
C25	H36	1.092861
C25	H35	1.087475
C25	H34	1.086613
C26	H37	1.087362
C26	H39	1.088949
C26	H38	1.085233

Solvation input


CPCM Dielectric	-0.02715983Eh
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	-4548.40047090	Eh
Nuclear Repulsion	3564.45532862	Eh
Electronic Energy	-8112.85579952	Eh
One Electron Energy	-13386.44357854	Eh
Two Electron Energy	5273.58777902	Eh
Potential Energy	-9086.75363285	Eh
Kinetic Energy	4538.35316195	Eh
Virial Ratio	2.00221387
Dispersion correction	-0.028244944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.58155	28.71999	-0.86156
y	17.44764	-17.04908	0.39856
z	-25.55171	28.26038	2.70867
μ [Debye]			7.29546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.4004709	Eh
Final Single Point Energy	-4548.42871584
CPCM Dielectric	-0.02715983	Eh
Nuclear Repulsion	3564.45532862	Eh
Dispersion correction	-0.028244944	Eh

Report data

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