flusulfamide_CONF20_gas

Title:	flusulfamide_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401684
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_CONF20_gas
Cl	-1.052012	3.764376	-1.543245
Cl	0.598052	-0.035714	2.299072
S	-1.380641	-2.362942	-0.419968
F	-3.750777	1.864245	1.364365
F	-2.194814	3.343756	1.282310
F	-3.723018	3.293917	-0.238228
O	-0.883945	-3.064607	-1.578490
O	-2.622724	-2.697779	0.232251
O	5.647820	-1.235240	-1.077169
O	5.357356	0.361974	0.320176
N	-0.210129	-2.499439	0.786791
N	4.993280	-0.623005	-0.271617
C	-1.366235	-0.628909	-0.795518
C	-2.163991	0.231099	-0.058352
C	-2.094836	1.597697	-0.277244
C	1.085464	-2.031167	0.535623
C	-0.503062	-0.149931	-1.767294
C	-1.208948	2.081991	-1.241124
C	-0.426789	1.213033	-1.985785
C	1.588186	-0.894733	1.177613
C	1.904787	-2.699881	-0.370449
C	-2.948625	2.535066	0.535748
C	3.644743	-1.114621	0.007515
C	2.867434	-0.436393	0.929198
C	3.178149	-2.241756	-0.648195
H	-2.845709	-0.169256	0.679207
H	-0.591267	-2.246104	1.691432
H	0.100732	-0.826226	-2.356180
H	0.242082	1.607021	-2.737486
H	1.535129	-3.593861	-0.850264
H	3.241708	0.441524	1.435018
H	3.803496	-2.768398	-1.353577

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	1.716486
Cl2	C20	1.725094
S3	N11	1.686712
S3	O7	1.442641
S3	C13	1.774293
S3	O8	1.442316
F4	C22	1.334187
F5	C22	1.334004
F6	C22	1.332133
O9	N12	1.205059
O10	N12	1.205385
N11	C16	1.400330
N11	H27	1.013815
N12	C23	1.462242
C13	C14	1.385439
C13	C17	1.385221
C14	H26	1.081211
C14	C15	1.385744
C15	C18	1.395852
C15	C22	1.506178
C16	C20	1.398700
C16	C21	1.392636
C17	C19	1.382471
C17	H28	1.081078
C18	C19	1.386139
C19	H29	1.080588
C20	C24	1.381398
C21	C25	1.381475
C21	H30	1.079847
C23	C25	1.384954
C23	C24	1.383366
C24	H31	1.080126
C25	H32	1.079803

Total SCF energy

	Value	Units
Total Energy	-2528.19856276	Eh
Nuclear Repulsion	2854.04428933	Eh
Electronic Energy	-5382.24285209	Eh
One Electron Energy	-9158.57934323	Eh
Two Electron Energy	3776.33649114	Eh
Potential Energy	-5049.85694560	Eh
Kinetic Energy	2521.65838284	Eh
Virial Ratio	2.00259360
Dispersion correction	-0.020401762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91615	-14.86224	0.05391
y	-20.09964	20.13174	0.03210
z	-6.48732	6.55763	0.07031
μ [Debye]			0.23952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19856276	Eh
Final Single Point Energy	-2528.21896452
Nuclear Repulsion	2854.04428933	Eh
Dispersion correction	-0.020401762	Eh

Report data

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