amisulbrom_CONF83_octanol

Title:	amisulbrom_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423450
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_CONF83_octanol
Br	3.279639	2.023418	-0.699756
S	0.584910	-2.676405	0.601934
S	-2.832833	0.338923	-2.145038
F	-1.218333	0.867730	4.382741
O	0.130294	-3.110533	1.899399
O	1.433061	-3.530485	-0.187672
O	-1.993414	0.627649	-3.273505
O	-4.214649	-0.031260	-2.293698
N	1.327851	-1.187284	0.790945
N	-2.157756	-1.100925	-1.406742
N	-0.975989	-1.015005	-0.805955
N	-2.644615	1.462893	-1.015126
N	-1.825841	-3.085755	-0.610475
C	0.834680	-0.205052	1.662454
C	2.186806	-0.582618	-0.157254
C	1.429243	1.007888	1.295247
C	2.260471	0.729630	0.164627
C	-0.833699	-2.224372	-0.349801
C	-0.075692	-0.282446	2.709980
C	2.867080	-1.310367	-1.255043
C	1.131249	2.175755	1.990856
C	-0.346640	0.900673	3.363724
C	0.231446	2.121088	3.035528
C	-2.663361	-2.343728	-1.286173
C	-3.320635	1.264703	0.263933
C	-1.402012	2.232255	-0.952292
H	-0.554745	-1.194867	3.029566
H	2.164916	-1.722558	-1.979857
H	3.512362	-0.620660	-1.793531
H	3.490770	-2.122440	-0.885405
H	1.588262	3.117891	1.718635
H	-0.024763	3.010140	3.595835
H	-3.613684	-2.649187	-1.692685
H	-4.265735	0.743169	0.140377
H	-3.536064	2.243651	0.686399
H	-2.692178	0.708898	0.963849
H	-1.629471	3.168579	-0.447461
H	-1.037932	2.471393	-1.946203
H	-0.627308	1.705311	-0.395762

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	1.860040
S2	O6	1.439545
S2	N9	1.674864
S2	O5	1.441721
S2	C18	1.767084
S3	N10	1.753275
S3	O7	1.435766
S3	O8	1.438246
S3	N12	1.604816
F4	C22	1.341391
N9	C15	1.415099
N9	C14	1.402685
N10	N11	1.328496
N10	C24	1.347120
N11	C18	1.300343
N12	C26	1.462849
N12	C25	1.460231
N13	C24	1.307139
N13	C18	1.339506
C14	C19	1.389992
C14	C16	1.399846
C15	C20	1.482408
C15	C17	1.353155
C16	C17	1.430618
C16	C21	1.391613
C19	H27	1.078953
C19	C22	1.378610
C20	H30	1.088616
C20	H28	1.090088
C20	H29	1.087223
C21	H31	1.081936
C21	C23	1.379845
C22	C23	1.389715
C23	H32	1.081666
C24	H33	1.077808
C25	H36	1.092593
C25	H35	1.087762
C25	H34	1.086498
C26	H39	1.089753
C26	H38	1.085173
C26	H37	1.087793

Solvation input


CPCM Dielectric	-0.02811907Eh
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	-4548.40030105	Eh
Nuclear Repulsion	3586.93246447	Eh
Electronic Energy	-8135.33276552	Eh
One Electron Energy	-13431.17823039	Eh
Two Electron Energy	5295.84546487	Eh
Potential Energy	-9086.75682805	Eh
Kinetic Energy	4538.35652700	Eh
Virial Ratio	2.00221309
Dispersion correction	-0.028026356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.24734	35.43097	-0.81637
y	-11.27806	13.72196	2.44391
z	3.33769	-3.19306	0.14463
μ [Debye]			6.55964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40030105	Eh
Final Single Point Energy	-4548.42832741
CPCM Dielectric	-0.02811907	Eh
Nuclear Repulsion	3586.93246447	Eh
Dispersion correction	-0.028026356	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License