flusulfamide_CONF24_water

Title:	flusulfamide_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401628
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_CONF24_water
Cl	-2.043433	3.494468	1.366347
Cl	1.886815	-0.715370	-2.344552
S	-1.549982	-2.464754	-0.380843
F	-1.503118	2.107911	-2.764869
F	-2.726011	3.399588	-1.566976
F	-0.588187	3.396732	-1.311262
O	-2.313102	-2.726655	-1.584765
O	-1.735657	-3.297068	0.790294
O	4.174290	-0.506992	3.400521
O	5.042358	0.316945	1.633846
N	0.051333	-2.553362	-0.867985
N	4.188852	-0.321024	2.205774
C	-1.740746	-0.775877	0.108697
C	-1.668325	0.207255	-0.867572
C	-1.759978	1.537801	-0.499052
C	1.076121	-2.002435	-0.098636
C	-1.905244	-0.462763	1.445967
C	-1.930922	1.857133	0.850344
C	-2.006736	0.867360	1.814067
C	2.013383	-1.134665	-0.674126
C	1.202648	-2.306176	1.255560
C	-1.646783	2.614282	-1.540837
C	3.121413	-0.901520	1.414454
C	3.043825	-0.593534	0.066495
C	2.208260	-1.749538	2.018366
H	-1.538136	-0.058934	-1.908735
H	0.140440	-2.444656	-1.875084
H	-1.955606	-1.228790	2.206615
H	-2.137804	1.128335	2.854588
H	0.523343	-3.002355	1.723355
H	3.754349	0.071251	-0.403725
H	2.276553	-2.003465	3.065673

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	1.720402
Cl2	C20	1.726890
S3	C13	1.768713
S3	O7	1.449266
S3	O8	1.448718
S3	N11	1.676117
F4	C22	1.332406
F5	C22	1.334961
F6	C22	1.336248
O9	N12	1.209221
O10	N12	1.209371
N11	H27	1.016861
N11	C16	1.394851
N12	C23	1.450031
C13	C17	1.383254
C13	C14	1.387406
C14	H26	1.082509
C14	C15	1.383676
C15	C18	1.397163
C15	C22	1.502312
C16	C20	1.400955
C16	C21	1.393598
C17	C19	1.383844
C17	H28	1.080703
C18	C19	1.383532
C19	H29	1.080727
C20	C24	1.379548
C21	C25	1.379483
C21	H30	1.079330
C23	C24	1.384871
C23	C25	1.384808
C24	H31	1.080690
C25	H32	1.079812

Solvation input


CPCM Dielectric	-0.03521672Eh
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	-2528.21198770	Eh
Nuclear Repulsion	2850.19253544	Eh
Electronic Energy	-5378.40452314	Eh
One Electron Energy	-9149.80108544	Eh
Two Electron Energy	3771.39656230	Eh
Potential Energy	-5049.81074048	Eh
Kinetic Energy	2521.59875279	Eh
Virial Ratio	2.00262264
Dispersion correction	-0.019636498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.82543	-6.24990	-0.42447
y	-19.10911	18.97265	-0.13646
z	11.93031	-11.71128	0.21903
μ [Debye]			1.26266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.2119877	Eh
Final Single Point Energy	-2528.2316242
CPCM Dielectric	-0.03521672	Eh
Nuclear Repulsion	2850.19253544	Eh
Dispersion correction	-0.019636498	Eh

Report data

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