flusulfamide_CONF16_gas

Title:	flusulfamide_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401688
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_CONF16_gas
Cl	-1.414892	3.625263	-1.940294
Cl	0.631114	-0.262952	2.535388
S	-1.488389	-2.413318	-0.344893
F	-2.762166	2.028324	1.936405
F	-1.486223	3.508232	1.046994
F	-3.502655	3.250716	0.334548
O	-1.102817	-3.172257	-1.510630
O	-2.678416	-2.701982	0.417680
O	5.327296	0.342140	0.450196
O	5.483434	-0.954146	-1.247964
N	-0.243692	-2.517050	0.781348
N	4.897627	-0.499916	-0.297806
C	-1.483701	-0.697016	-0.804302
C	-1.963714	0.239209	0.098789
C	-1.935443	1.587022	-0.217626
C	1.023579	-2.003042	0.498397
C	-0.977613	-0.310472	-2.032911
C	-1.441204	1.975886	-1.465122
C	-0.964484	1.033364	-2.362371
C	1.561651	-0.958991	1.258224
C	1.788185	-2.532407	-0.538681
C	-2.427099	2.603906	0.779625
C	3.555974	-1.013819	-0.031204
C	2.829473	-0.469936	1.013043
C	3.046084	-2.034057	-0.816332
H	-2.367395	-0.083236	1.048399
H	-0.584632	-2.343063	1.719276
H	-0.607032	-1.044228	-2.734727
H	-0.584038	1.354126	-3.321748
H	1.395669	-3.356995	-1.115027
H	3.234533	0.328193	1.617796
H	3.631049	-2.455040	-1.620326

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	1.716661
Cl2	C20	1.726707
S3	O8	1.442570
S3	C13	1.776730
S3	O7	1.443467
S3	N11	1.681800
F4	C22	1.334805
F5	C22	1.332118
F6	C22	1.331645
O9	N12	1.205479
O10	N12	1.205112
N11	H27	1.013025
N11	C16	1.396510
N12	C23	1.461234
C13	C17	1.383843
C13	C14	1.386544
C14	H26	1.081059
C14	C15	1.384745
C15	C18	1.397045
C15	C22	1.506748
C16	C20	1.398893
C16	C21	1.392975
C17	C19	1.383695
C17	H28	1.080867
C18	C19	1.385881
C19	H29	1.080755
C20	C24	1.380819
C21	C25	1.381214
C21	H30	1.079902
C23	C25	1.384666
C23	C24	1.383497
C24	H31	1.080190
C25	H32	1.079730

Total SCF energy

	Value	Units
Total Energy	-2528.19889900	Eh
Nuclear Repulsion	2850.57784979	Eh
Electronic Energy	-5378.77674879	Eh
One Electron Energy	-9151.64073902	Eh
Two Electron Energy	3772.86399023	Eh
Potential Energy	-5049.85462989	Eh
Kinetic Energy	2521.65573089	Eh
Virial Ratio	2.00259479
Dispersion correction	-0.019891464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29626	-12.43216	-0.13590
y	-19.89407	19.88791	-0.00615
z	-7.99368	7.80010	-0.19358
μ [Debye]			0.60141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.198899	Eh
Final Single Point Energy	-2528.21879046
Nuclear Repulsion	2850.57784979	Eh
Dispersion correction	-0.019891464	Eh

Report data

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