amisulbrom_CONF71_octanol

Title:	amisulbrom_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423456
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_CONF71_octanol
Br	0.522386	-1.339306	3.532344
S	1.977143	-0.894073	-1.821355
S	-3.264129	-0.018175	-1.436440
F	1.699953	4.331444	-0.192668
O	2.343621	-2.278033	-1.970105
O	2.762523	0.132015	-2.460600
O	-3.908766	0.821677	-2.409760
O	-3.791380	-1.309382	-1.091962
N	1.878408	-0.523987	-0.188929
N	-1.707068	-0.324964	-2.194009
N	-0.638615	-0.490519	-1.424257
N	-2.875158	0.797655	-0.113082
N	-0.089986	-0.653574	-3.595211
C	1.668475	0.788053	0.263594
C	1.487602	-1.433643	0.822719
C	1.189057	0.701941	1.575641
C	1.097947	-0.692266	1.885756
C	0.292696	-0.676765	-2.312129
C	1.850513	2.013156	-0.366940
C	1.549674	-2.908718	0.690697
C	0.881450	1.856087	2.288947
C	1.533328	3.129181	0.378112
C	1.054931	3.083454	1.682064
C	-1.373208	-0.424085	-3.494383
C	-2.529348	0.079175	1.113547
C	-2.246091	2.107816	-0.264073
H	2.224746	2.126212	-1.372581
H	2.543141	-3.253818	0.410662
H	1.301434	-3.364379	1.646198
H	0.837506	-3.290951	-0.040674
H	0.510223	1.801629	3.303751
H	0.826575	4.000835	2.207668
H	-2.077208	-0.325385	-4.304512
H	-2.786008	0.724399	1.951112
H	-1.466663	-0.152597	1.148245
H	-3.103555	-0.836294	1.210174
H	-1.159029	2.021188	-0.305294
H	-2.521128	2.713701	0.596387
H	-2.598461	2.618635	-1.155649

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	1.860426
S2	O6	1.441635
S2	O5	1.439367
S2	N9	1.676761
S2	C18	1.767892
S3	N12	1.602546
S3	O7	1.438145
S3	N10	1.758542
S3	O8	1.436619
F4	C22	1.341264
N9	C15	1.415498
N9	C14	1.403673
N10	N11	1.327222
N10	C24	1.346202
N11	C18	1.300132
N12	C25	1.463016
N12	C26	1.461179
N13	C18	1.339135
N13	C24	1.307475
C14	C19	1.389816
C14	C16	1.399544
C15	C20	1.482272
C15	C17	1.353336
C16	C21	1.391215
C16	C17	1.431183
C19	C22	1.378848
C19	H27	1.078956
C20	H28	1.088343
C20	H29	1.087305
C20	H30	1.090041
C21	C23	1.380157
C21	H31	1.081944
C22	C23	1.389693
C23	H32	1.081663
C24	H33	1.077806
C25	H34	1.087981
C25	H35	1.088219
C25	H36	1.084958
C26	H37	1.091287
C26	H39	1.086282
C26	H38	1.087719

Solvation input


CPCM Dielectric	-0.02762766Eh
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	-4548.39896346	Eh
Nuclear Repulsion	3610.69540251	Eh
Electronic Energy	-8159.09436598	Eh
One Electron Energy	-13478.33633302	Eh
Two Electron Energy	5319.24196704	Eh
Potential Energy	-9086.75675675	Eh
Kinetic Energy	4538.35779329	Eh
Virial Ratio	2.00221251
Dispersion correction	-0.029099707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50923	12.10799	-1.40123
y	12.96166	-11.98232	0.97935
z	-27.70911	29.68810	1.97899
μ [Debye]			6.64716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39896346	Eh
Final Single Point Energy	-4548.42806317
CPCM Dielectric	-0.02762766	Eh
Nuclear Repulsion	3610.69540251	Eh
Dispersion correction	-0.029099707	Eh

Report data

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