amisulbrom_CONF103_octanol

Title:	amisulbrom_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423494
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_CONF103_octanol
Br	4.863728	0.767048	-0.357582
S	0.058133	-1.914678	0.682239
S	-4.036642	0.636467	-1.577556
F	-0.334367	2.627670	3.762801
O	-0.650630	-1.857510	1.934067
O	0.575647	-3.155931	0.172148
O	-3.845402	1.880150	-0.885346
O	-4.280177	0.578900	-2.994576
N	1.322992	-0.816026	0.766419
N	-2.508550	-0.215379	-1.448097
N	-2.084932	-0.602709	-0.249178
N	-5.063290	-0.297239	-0.771741
N	-0.630540	-1.207464	-1.853846
C	1.278289	0.363111	1.518486
C	2.506789	-0.844872	-0.003348
C	2.467495	1.057485	1.260656
C	3.200594	0.274334	0.314769
C	-0.966624	-1.193093	-0.555734
C	0.299571	0.879109	2.360966
C	2.855809	-1.909552	-0.974907
C	2.714328	2.278484	1.881139
C	0.584483	2.095039	2.942938
C	1.762874	2.801313	2.732736
C	-1.632789	-0.579019	-2.406308
C	-5.291865	-1.648556	-1.277425
C	-5.217924	-0.138605	0.674053
H	-0.636366	0.387807	2.576303
H	3.764303	-1.627022	-1.501060
H	3.040038	-2.868843	-0.494089
H	2.079502	-2.048120	-1.726924
H	3.633799	2.818904	1.699389
H	1.921749	3.748701	3.229875
H	-1.765449	-0.371646	-3.455706
H	-4.574211	-2.357280	-0.859125
H	-5.241832	-1.682734	-2.362072
H	-6.294282	-1.952191	-0.983570
H	-4.511889	-0.759766	1.225106
H	-6.231724	-0.442309	0.926712
H	-5.097288	0.897660	0.972018

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	1.860333
S2	N9	1.677495
S2	O6	1.438305
S2	C18	1.761644
S2	O5	1.439683
S3	O7	1.436132
S3	N10	1.754271
S3	O8	1.438947
S3	N12	1.604728
F4	C22	1.341699
N9	C14	1.399274
N9	C15	1.412356
N10	C24	1.348095
N10	N11	1.329242
N11	C18	1.301208
N12	C26	1.462668
N12	C25	1.460829
N13	C24	1.305626
N13	C18	1.340990
C14	C19	1.390653
C14	C16	1.401015
C15	C17	1.354690
C15	C20	1.482999
C16	C21	1.391677
C16	C17	1.430196
C19	C22	1.377807
C19	H27	1.078761
C20	H29	1.088745
C20	H30	1.089671
C20	H28	1.087208
C21	H31	1.081903
C21	C23	1.379794
C22	C23	1.389825
C23	H32	1.081634
C24	H33	1.077886
C25	H34	1.091921
C25	H35	1.086338
C25	H36	1.087835
C26	H38	1.088055
C26	H39	1.084980
C26	H37	1.089948

Solvation input


CPCM Dielectric	-0.02857875Eh
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	-4548.40280752	Eh
Nuclear Repulsion	3415.64490006	Eh
Electronic Energy	-7964.04770758	Eh
One Electron Energy	-13090.16368230	Eh
Two Electron Energy	5126.11597472	Eh
Potential Energy	-9086.74918501	Eh
Kinetic Energy	4538.34637749	Eh
Virial Ratio	2.00221588
Dispersion correction	-0.023465214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.72893	61.98200	-1.74693
y	-15.53262	14.90645	-0.62616
z	-1.05233	0.03638	-1.01595
μ [Debye]			5.37757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40280752	Eh
Final Single Point Energy	-4548.42627274
CPCM Dielectric	-0.02857875	Eh
Nuclear Repulsion	3415.64490006	Eh
Dispersion correction	-0.023465214	Eh

Report data

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