amisulbrom_CONF65_octanol

Title:	amisulbrom_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423462
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_CONF65_octanol
Br	3.507990	-0.837176	2.888973
S	1.009535	-0.745596	-2.096035
S	-4.188047	-0.435926	-0.949606
F	-0.444985	4.042572	0.049681
O	1.653357	-1.954685	-2.534615
O	0.849789	0.378283	-2.982177
O	-4.705703	-0.801049	-2.238408
O	-4.712457	-0.993139	0.268386
N	1.798441	-0.194051	-0.716293
N	-2.535265	-1.023330	-0.925265
N	-1.628567	-0.443177	-1.704459
N	-4.030362	1.156257	-0.840768
N	-0.720318	-2.130474	-0.527239
C	1.365771	0.964267	-0.056595
C	2.543394	-0.991896	0.182422
C	1.868369	0.912766	1.248608
C	2.601189	-0.312013	1.352389
C	-0.569397	-1.146325	-1.424535
C	0.575157	2.020125	-0.495774
C	3.161283	-2.293603	-0.165562
C	1.598028	1.942602	2.144015
C	0.321769	3.009423	0.430432
C	0.811724	2.999383	1.730767
C	-1.985920	-2.032120	-0.220011
C	-3.465269	1.702736	0.390456
C	-3.809198	1.957160	-2.044573
H	0.184553	2.105750	-1.498264
H	2.417480	-3.074555	-0.321694
H	3.780632	-2.227241	-1.058181
H	3.800021	-2.615850	0.653183
H	1.987119	1.919826	3.153211
H	0.576533	3.812689	2.404073
H	-2.531435	-2.645546	0.478501
H	-3.779610	2.741078	0.466408
H	-2.373945	1.665190	0.386708
H	-3.838726	1.179379	1.265912
H	-4.277955	1.504364	-2.912071
H	-2.747284	2.097247	-2.244825
H	-4.273155	2.927549	-1.881850

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	1.859886
S2	N9	1.682338
S2	O5	1.438317
S2	O6	1.440094
S2	C18	1.761965
S3	N12	1.603670
S3	N10	1.754230
S3	O7	1.436069
S3	O8	1.438401
F4	C22	1.341745
N9	C14	1.401465
N9	C15	1.413931
N10	C24	1.347895
N10	N11	1.328842
N11	C18	1.301774
N12	C26	1.462705
N12	C25	1.460781
N13	C24	1.306067
N13	C18	1.340323
C14	C16	1.399576
C14	C19	1.390246
C15	C20	1.482336
C15	C17	1.354402
C16	C21	1.391187
C16	C17	1.431041
C19	H27	1.079300
C19	C22	1.378685
C20	H30	1.087278
C20	H28	1.089728
C20	H29	1.088469
C21	H31	1.081844
C21	C23	1.380519
C22	C23	1.389614
C23	H32	1.081722
C24	H33	1.077867
C25	H35	1.091976
C25	H34	1.087535
C25	H36	1.086184
C26	H38	1.089673
C26	H39	1.087837
C26	H37	1.085039

Solvation input


CPCM Dielectric	-0.02696278Eh
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	-4548.40151855	Eh
Nuclear Repulsion	3500.84273819	Eh
Electronic Energy	-8049.24425674	Eh
One Electron Energy	-13259.65579900	Eh
Two Electron Energy	5210.41154226	Eh
Potential Energy	-9086.75493131	Eh
Kinetic Energy	4538.35341276	Eh
Virial Ratio	2.00221404
Dispersion correction	-0.026036034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.63751	41.86847	-0.76904
y	12.82603	-11.47798	1.34805
z	-27.89034	29.82125	1.93091
μ [Debye]			6.29682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40151855	Eh
Final Single Point Energy	-4548.42755459
CPCM Dielectric	-0.02696278	Eh
Nuclear Repulsion	3500.84273819	Eh
Dispersion correction	-0.026036034	Eh

Report data

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