flusulfamide_CONF17_gas

Title:	flusulfamide_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401687
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_CONF17_gas
Cl	-1.041431	3.601001	-1.926025
Cl	0.554898	-0.195733	2.550349
S	-1.498827	-2.413514	-0.323740
F	-1.514215	3.401252	1.122112
F	-3.356283	3.404426	0.005063
F	-3.099012	2.047925	1.648936
O	-1.087436	-3.213909	-1.451686
O	-2.715136	-2.661611	0.410700
O	5.479267	-1.010273	-1.113357
O	5.304393	0.319723	0.557073
N	-0.289853	-2.499132	0.844551
N	4.881114	-0.533500	-0.181901
C	-1.442243	-0.711480	-0.825257
C	-2.001520	0.245565	0.006138
C	-1.894689	1.588921	-0.311014
C	0.986898	-2.000233	0.578821
C	-0.786120	-0.351285	-1.989908
C	-1.223917	1.953789	-1.480297
C	-0.682813	0.989387	-2.315950
C	1.512044	-0.935210	1.318625
C	1.770631	-2.562336	-0.426295
C	-2.472108	2.622312	0.619546
C	3.532722	-1.034953	0.072983
C	2.787253	-0.458826	1.086263
C	3.034985	-2.075415	-0.693360
H	-2.528356	-0.058909	0.899518
H	-0.658568	-2.278677	1.762205
H	-0.362844	-1.101448	-2.642867
H	-0.174977	1.291578	-3.220980
H	1.386615	-3.401554	-0.987161
H	3.182649	0.355450	1.675892
H	3.633744	-2.520639	-1.473812

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	1.716182
Cl2	C20	1.726296
S3	O7	1.442961
S3	C13	1.775286
S3	O8	1.442346
S3	N11	1.683405
F4	C22	1.332996
F5	C22	1.330811
F6	C22	1.335130
O9	N12	1.205284
O10	N12	1.205503
N11	C16	1.396283
N11	H27	1.013232
N12	C23	1.461021
C13	C14	1.385620
C13	C17	1.384431
C14	H26	1.080920
C14	C15	1.384415
C15	C18	1.396527
C15	C22	1.505740
C16	C21	1.393002
C16	C20	1.399058
C17	H28	1.080862
C17	C19	1.383610
C18	C19	1.386067
C19	H29	1.080877
C20	C24	1.380975
C21	C25	1.380944
C21	H30	1.079966
C23	C25	1.384769
C23	C24	1.383612
C24	H31	1.080299
C25	H32	1.079742

Total SCF energy

	Value	Units
Total Energy	-2528.19881352	Eh
Nuclear Repulsion	2858.97919481	Eh
Electronic Energy	-5387.17800833	Eh
One Electron Energy	-9168.40458899	Eh
Two Electron Energy	3781.22658066	Eh
Potential Energy	-5049.86470931	Eh
Kinetic Energy	2521.66589579	Eh
Virial Ratio	2.00259072
Dispersion correction	-0.020154380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.40679	-12.50234	-0.09554
y	-20.11962	20.12683	0.00720
z	-7.13894	6.97060	-0.16834
μ [Debye]			0.49234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19881352	Eh
Final Single Point Energy	-2528.2189679
Nuclear Repulsion	2858.97919481	Eh
Dispersion correction	-0.020154380	Eh

Report data

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