flusulfamide_CONF13_gas

Title:	flusulfamide_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401691
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_CONF13_gas
Cl	-1.999687	3.693616	1.103916
Cl	1.603139	-0.087297	-1.898990
S	-1.447025	-2.370361	-0.274636
F	-3.339886	3.248991	-1.611652
F	-1.212552	3.491413	-1.823135
F	-2.236547	1.973385	-2.943119
O	-2.258360	-2.690498	-1.423474
O	-1.513642	-3.101611	0.968083
O	4.644031	-1.276749	3.361557
O	5.016996	0.303511	1.964561
N	0.135581	-2.472825	-0.835188
N	4.410541	-0.664348	2.350444
C	-1.643354	-0.648901	0.113929
C	-1.862610	0.254648	-0.914315
C	-1.968538	1.608174	-0.638708
C	1.193457	-2.015692	-0.042920
C	-1.538900	-0.225971	1.427668
C	-1.864637	2.033992	0.687459
C	-1.654424	1.123049	1.710560
C	1.965988	-0.915497	-0.429259
C	1.510724	-2.665350	1.147508
C	-2.192353	2.590438	-1.760129
C	3.298110	-1.133492	1.526521
C	3.022541	-0.473335	0.342530
C	2.552472	-2.224798	1.940092
H	-1.963742	-0.100392	-1.930419
H	0.193690	-2.234067	-1.818289
H	-1.380876	-0.935798	2.227490
H	-1.584059	1.472234	2.730895
H	0.941032	-3.534514	1.440439
H	3.609790	0.377194	0.028827
H	2.790273	-2.739182	2.859207

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	1.716399
Cl2	C20	1.725597
S3	C13	1.775655
S3	O7	1.442422
S3	O8	1.443439
S3	N11	1.682070
F4	C22	1.331379
F5	C22	1.332567
F6	C22	1.334980
O9	N12	1.204949
O10	N12	1.205589
N11	H27	1.013346
N11	C16	1.398485
N12	C23	1.461659
C13	C17	1.384085
C13	C14	1.386275
C14	H26	1.081087
C14	C15	1.385356
C15	C18	1.396723
C15	C22	1.507488
C16	C21	1.392779
C16	C20	1.398746
C17	C19	1.383195
C17	H28	1.080991
C18	C19	1.385908
C19	H29	1.080724
C20	C24	1.381112
C21	C25	1.381128
C21	H30	1.079724
C23	C24	1.383322
C23	C25	1.384906
C24	H31	1.080125
C25	H32	1.079774

Total SCF energy

	Value	Units
Total Energy	-2528.19922558	Eh
Nuclear Repulsion	2842.99828284	Eh
Electronic Energy	-5371.19750843	Eh
One Electron Energy	-9136.52512711	Eh
Two Electron Energy	3765.32761869	Eh
Potential Energy	-5049.85557710	Eh
Kinetic Energy	2521.65635152	Eh
Virial Ratio	2.00259467
Dispersion correction	-0.019854816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47406	-9.57079	-0.09673
y	-20.25084	20.28053	0.02969
z	12.23865	-12.19764	0.04101
μ [Debye]			0.27750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19922558	Eh
Final Single Point Energy	-2528.2190804
Nuclear Repulsion	2842.99828284	Eh
Dispersion correction	-0.019854816	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License