flusulfamide_CONF30_gas

Title:	flusulfamide_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401676
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_CONF30_gas
Cl	-1.005680	3.538598	-1.935178
Cl	0.476045	-0.124765	2.508552
S	-1.575829	-2.445359	-0.262947
F	-3.331881	3.411835	-0.000162
F	-3.096032	2.062836	1.653374
F	-1.484330	3.374887	1.106829
O	-1.171205	-3.273915	-1.372511
O	-2.790142	-2.671643	0.481440
O	5.333328	-0.970361	-1.237192
O	5.145151	0.453372	0.352209
N	-0.358187	-2.507075	0.900285
N	4.738481	-0.459384	-0.322049
C	-1.508272	-0.754070	-0.799534
C	-2.050697	0.222493	0.019929
C	-1.912802	1.560249	-0.308410
C	0.907778	-1.997551	0.601132
C	-0.842557	-0.419274	-1.966321
C	-1.230353	1.899463	-1.478398
C	-0.710527	0.915813	-2.305087
C	1.422224	-0.890393	1.283840
C	1.685585	-2.586329	-0.393046
C	-2.462475	2.614296	0.615646
C	3.414509	-0.990675	-0.006496
C	2.677328	-0.390266	0.998693
C	2.930686	-2.080522	-0.710528
H	-2.584836	-0.062565	0.915318
H	-0.719441	-2.260208	1.814287
H	-0.431187	-1.184371	-2.609510
H	-0.193648	1.198819	-3.211156
H	1.310211	-3.458468	-0.907559
H	3.063086	0.460721	1.540717
H	3.524388	-2.545616	-1.483151

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	1.716359
Cl2	C20	1.726662
S3	O7	1.442691
S3	C13	1.775654
S3	O8	1.442176
S3	N11	1.685102
F4	C22	1.330847
F5	C22	1.335059
F6	C22	1.332864
O9	N12	1.205167
O10	N12	1.205458
N11	C16	1.397059
N11	H27	1.013335
N12	C23	1.461077
C13	C14	1.385431
C13	C17	1.384434
C14	H26	1.080872
C14	C15	1.384346
C15	C18	1.396308
C15	C22	1.505668
C16	C21	1.392851
C16	C20	1.398765
C17	H28	1.080875
C17	C19	1.383709
C18	C19	1.386074
C19	H29	1.080841
C20	C24	1.380841
C21	C25	1.380910
C21	H30	1.079933
C23	C25	1.384743
C23	C24	1.383594
C24	H31	1.080175
C25	H32	1.079695

Total SCF energy

	Value	Units
Total Energy	-2528.19831312	Eh
Nuclear Repulsion	2872.86124909	Eh
Electronic Energy	-5401.05956221	Eh
One Electron Energy	-9196.16124217	Eh
Two Electron Energy	3795.10167996	Eh
Potential Energy	-5049.87008796	Eh
Kinetic Energy	2521.67177484	Eh
Virial Ratio	2.00258818
Dispersion correction	-0.020511346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99216	-12.06250	-0.07034
y	-20.25256	20.22714	-0.02541
z	-7.00283	6.87141	-0.13142
μ [Debye]			0.38434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19831312	Eh
Final Single Point Energy	-2528.21882447
Nuclear Repulsion	2872.86124909	Eh
Dispersion correction	-0.020511346	Eh

Report data

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