flusulfamide_CONF8_water

Title:	flusulfamide_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401616
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H7Cl2F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
flusulfamide_CONF8_water
Cl	-2.367132	3.080972	-2.107402
Cl	0.499121	-1.575940	-2.249307
S	-1.700379	-2.274919	1.012118
F	0.200175	3.269079	-0.548059
F	-1.443074	3.757592	0.754390
F	0.149397	2.496088	1.452193
O	-2.741134	-3.211153	0.639958
O	-1.428920	-1.980009	2.404293
O	4.724832	0.627503	1.684695
O	4.742796	0.777494	-0.445233
N	-0.295487	-2.892266	0.345773
N	4.275085	0.371535	0.592749
C	-1.946449	-0.740750	0.166623
C	-1.259278	0.378248	0.612773
C	-1.360179	1.568432	-0.088714
C	0.858922	-2.089030	0.388495
C	-2.744046	-0.695360	-0.965004
C	-2.175861	1.620048	-1.218848
C	-2.864448	0.498111	-1.652838
C	1.331954	-1.424330	-0.748205
C	1.542262	-1.932022	1.589369
C	-0.610269	2.777709	0.392968
C	3.097703	-0.480058	0.524996
C	2.459799	-0.629849	-0.694107
C	2.653607	-1.116152	1.672081
H	-0.651404	0.328048	1.505136
H	-0.481234	-3.345706	-0.546160
H	-3.277149	-1.566653	-1.319898
H	-3.493709	0.552515	-2.529805
H	1.208014	-2.465052	2.467384
H	2.812018	-0.127738	-1.583853
H	3.165638	-1.005852	2.616496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.720585
Cl2	C20	1.723341
S3	N11	1.672978
S3	O7	1.448519
S3	O8	1.448728
S3	C13	1.768922
F4	C22	1.335588
F5	C22	1.335800
F6	C22	1.333552
O9	N12	1.208362
O10	N12	1.208703
N11	C16	1.407009
N11	H27	1.017671
N12	C23	1.454658
C13	C14	1.386871
C13	C17	1.385208
C14	C15	1.385209
C14	H26	1.080899
C15	C18	1.394706
C15	C22	1.502243
C16	C21	1.390577
C16	C20	1.399168
C17	H28	1.081342
C17	C19	1.382746
C18	C19	1.386089
C19	H29	1.080741
C20	C24	1.380638
C21	C25	1.381149
C21	H30	1.080163
C23	C24	1.384042
C23	C25	1.384789
C24	H31	1.080658
C25	H32	1.079936

Solvation input


CPCM Dielectric	-0.03618859Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2528.21179327	Eh
Nuclear Repulsion	2918.54738217	Eh
Electronic Energy	-5446.75917544	Eh
One Electron Energy	-9287.02537711	Eh
Two Electron Energy	3840.26620167	Eh
Potential Energy	-5049.82250304	Eh
Kinetic Energy	2521.61070977	Eh
Virial Ratio	2.00261780
Dispersion correction	-0.021309723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03491	-3.93626	-0.90135
y	-18.09017	16.96297	-1.12720
z	4.94508	-6.63641	-1.69133
μ [Debye]			5.65149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21179327	Eh
Final Single Point Energy	-2528.23310299
CPCM Dielectric	-0.03618859	Eh
Nuclear Repulsion	2918.54738217	Eh
Dispersion correction	-0.021309723	Eh

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