amisulbrom_CONF124_octanol

Title:	amisulbrom_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423491
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_CONF124_octanol
Br	3.944098	0.934757	-1.408268
S	-0.182722	-1.566800	1.397676
S	-3.675723	0.039525	-2.275065
F	1.778743	2.167027	5.009796
O	-0.397181	-1.538551	2.821370
O	-0.052487	-2.807666	0.681107
O	-4.766661	0.926149	-1.972128
O	-2.686805	0.355645	-3.267071
N	1.178276	-0.634514	1.083359
N	-2.806188	0.008609	-0.751469
N	-1.892539	-0.933452	-0.556004
N	-4.184768	-1.468563	-2.459499
N	-2.025570	0.437851	1.219676
C	1.679498	0.367810	1.923772
C	1.835998	-0.578525	-0.166505
C	2.687271	1.030422	1.209880
C	2.750324	0.416241	-0.079594
C	-1.465521	-0.629415	0.635905
C	1.345502	0.740099	3.221677
C	1.542319	-1.472925	-1.313588
C	3.396963	2.073451	1.797628
C	2.070595	1.780954	3.758586
C	3.085329	2.452488	3.086573
C	-2.884462	0.827352	0.314979
C	-3.305104	-2.472131	-3.059719
C	-5.153903	-1.988041	-1.497525
H	0.576330	0.264129	3.808220
H	1.802339	-2.509324	-1.103458
H	0.496433	-1.440739	-1.618490
H	2.130280	-1.155255	-2.171246
H	4.182320	2.585537	1.257769
H	3.617146	3.259049	3.572912
H	-3.560257	1.664215	0.382291
H	-3.939503	-3.204548	-3.554287
H	-2.698727	-2.975458	-2.306912
H	-2.657201	-2.031278	-3.809882
H	-4.658734	-2.421422	-0.626375
H	-5.731247	-2.764571	-1.994111
H	-5.846757	-1.217196	-1.172969

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	1.859927
S2	N9	1.679365
S2	O6	1.438812
S2	O5	1.440033
S2	C18	1.761976
S3	N10	1.754535
S3	O7	1.438061
S3	O8	1.435955
S3	N12	1.602333
F4	C22	1.341550
N9	C15	1.413468
N9	C14	1.400775
N10	N11	1.326816
N10	C24	1.346766
N11	C18	1.302087
N12	C25	1.463291
N12	C26	1.460984
N13	C18	1.339216
N13	C24	1.306860
C14	C16	1.401536
C14	C19	1.390938
C15	C17	1.353922
C15	C20	1.483913
C16	C17	1.429663
C16	C21	1.391769
C19	C22	1.377465
C19	H27	1.078056
C20	H28	1.088985
C20	H29	1.089898
C20	H30	1.087285
C21	C23	1.379190
C21	H31	1.081881
C22	C23	1.390052
C23	H32	1.081617
C24	H33	1.077761
C25	H35	1.089839
C25	H36	1.084838
C25	H34	1.087885
C26	H39	1.086087
C26	H37	1.091748
C26	H38	1.087622

Solvation input


CPCM Dielectric	-0.02918179Eh
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	-4548.40240996	Eh
Nuclear Repulsion	3419.39152601	Eh
Electronic Energy	-7967.79393597	Eh
One Electron Energy	-13097.52171907	Eh
Two Electron Energy	5129.72778310	Eh
Potential Energy	-9086.76330925	Eh
Kinetic Energy	4538.36089929	Eh
Virial Ratio	2.00221259
Dispersion correction	-0.023653807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.76891	51.90268	-1.86622
y	-21.91130	20.99861	-0.91270
z	-0.39805	-1.27594	-1.67399
μ [Debye]			6.78144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40240996	Eh
Final Single Point Energy	-4548.42606377
CPCM Dielectric	-0.02918179	Eh
Nuclear Repulsion	3419.39152601	Eh
Dispersion correction	-0.023653807	Eh

Report data

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