amisulbrom_CONF48_water

Title:	amisulbrom_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423429
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_CONF48_water
Br	3.068555	1.951162	-1.035337
S	0.555590	-2.673436	0.757287
S	-2.998110	0.260568	-1.908268
F	-1.092475	1.061651	4.377700
O	0.251405	-3.078487	2.108400
O	1.296109	-3.559826	-0.103935
O	-2.586136	0.099836	-3.276081
O	-4.384836	0.195678	-1.529480
N	1.339495	-1.193728	0.829004
N	-2.323944	-1.115853	-1.044284
N	-1.059749	-1.078442	-0.645076
N	-2.265430	1.525536	-1.250236
N	-2.045821	-2.996835	-0.003269
C	0.849922	-0.154914	1.638643
C	2.116350	-0.637315	-0.217633
C	1.364380	1.043950	1.134274
C	2.149858	0.699343	-0.011662
C	-0.959601	-2.217149	-0.027708
C	0.007104	-0.180763	2.742579
C	2.781231	-1.429611	-1.278464
C	1.044673	2.255357	1.738359
C	-0.283684	1.043121	3.308050
C	0.209419	2.253897	2.837577
C	-2.906248	-2.264921	-0.660448
C	-0.950191	1.941236	-1.744646
C	-2.502316	1.797024	0.168091
H	-0.407553	-1.081352	3.168083
H	3.410340	-0.771674	-1.872410
H	3.417895	-2.210326	-0.866898
H	2.067743	-1.893351	-1.958864
H	1.437446	3.188687	1.358144
H	-0.062030	3.177350	3.330301
H	-3.930705	-2.521298	-0.874242
H	-0.848457	3.002542	-1.532281
H	-0.872914	1.808498	-2.818340
H	-0.150061	1.394673	-1.250434
H	-2.317401	2.854829	0.335772
H	-1.833858	1.215765	0.804657
H	-3.532119	1.593232	0.445120

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	1.859829
S2	O6	1.440749
S2	O5	1.442949
S2	N9	1.676063
S2	C18	1.766414
S3	N12	1.603113
S3	O7	1.437522
S3	O8	1.438993
S3	N10	1.759404
F4	C22	1.341133
N9	C15	1.417233
N9	C14	1.405109
N10	C24	1.344160
N10	N11	1.326256
N11	C18	1.299164
N12	C26	1.463377
N12	C25	1.465299
N13	C24	1.306873
N13	C18	1.337304
C14	C19	1.389131
C14	C16	1.398689
C15	C20	1.481608
C15	C17	1.352849
C16	C17	1.431398
C16	C21	1.390913
C19	C22	1.379205
C19	H27	1.078914
C20	H28	1.086937
C20	H30	1.089525
C20	H29	1.088230
C21	H31	1.081637
C21	C23	1.380555
C22	C23	1.389415
C23	H32	1.081308
C24	H33	1.077474
C25	H35	1.084624
C25	H34	1.087115
C25	H36	1.087743
C26	H38	1.090832
C26	H37	1.086859
C26	H39	1.085712

Solvation input


CPCM Dielectric	-0.03278715Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39887564	Eh
Nuclear Repulsion	3618.14139896	Eh
Electronic Energy	-8166.54027460	Eh
One Electron Energy	-13493.15789136	Eh
Two Electron Energy	5326.61761676	Eh
Potential Energy	-9086.78214541	Eh
Kinetic Energy	4538.38326977	Eh
Virial Ratio	2.00220687
Dispersion correction	-0.029358868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92919	30.84331	-0.08587
y	-9.94840	12.80439	2.85599
z	3.89994	-4.23429	-0.33434
μ [Debye]			7.31217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39887564	Eh
Final Single Point Energy	-4548.4282345
CPCM Dielectric	-0.03278715	Eh
Nuclear Repulsion	3618.14139896	Eh
Dispersion correction	-0.029358868	Eh

Report data

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