flusulfamide_CONF24_gas

Title:	flusulfamide_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401681
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_CONF24_gas
Cl	-1.815391	3.526654	1.287083
Cl	1.519772	-0.384345	-2.182299
S	-1.585662	-2.497552	-0.337927
F	-1.445866	2.009510	-2.829271
F	-2.568271	3.407954	-1.648670
F	-0.430364	3.288783	-1.432090
O	-2.364576	-2.764746	-1.522127
O	-1.717743	-3.273054	0.872104
O	4.243083	-0.697203	3.369803
O	4.700705	0.642700	1.761990
N	0.014300	-2.604089	-0.854670
N	4.076858	-0.261826	2.258167
C	-1.734863	-0.785039	0.113794
C	-1.673264	0.179523	-0.879987
C	-1.684806	1.523292	-0.545237
C	1.033683	-2.033020	-0.089164
C	-1.840970	-0.431018	1.446910
C	-1.794124	1.880683	0.800801
C	-1.882488	0.909882	1.785538
C	1.812559	-0.984567	-0.589851
C	1.292477	-2.494557	1.199378
C	-1.536157	2.568230	-1.620582
C	3.030263	-0.879967	1.447329
C	2.816195	-0.409706	0.163777
C	2.279750	-1.917527	1.973791
H	-1.609681	-0.116849	-1.917677
H	0.086471	-2.462818	-1.855275
H	-1.892495	-1.187328	2.217388
H	-1.972358	1.206386	2.820927
H	0.719970	-3.324468	1.586435
H	3.406166	0.400268	-0.239560
H	2.470954	-2.284915	2.970913

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	1.716433
Cl2	C20	1.726812
S3	C13	1.777361
S3	O7	1.442369
S3	O8	1.443268
S3	N11	1.684711
F4	C22	1.334635
F5	C22	1.330859
F6	C22	1.333231
O9	N12	1.205371
O10	N12	1.205630
N11	H27	1.013102
N11	C16	1.396875
N12	C23	1.461136
C13	C17	1.383397
C13	C14	1.386281
C14	H26	1.081055
C14	C15	1.384885
C15	C18	1.396960
C15	C22	1.506771
C16	C20	1.398781
C16	C21	1.392958
C17	C19	1.383620
C17	H28	1.080877
C18	C19	1.385630
C19	H29	1.080750
C20	C24	1.380473
C21	C25	1.381082
C21	H30	1.079967
C23	C24	1.383646
C23	C25	1.384544
C24	H31	1.080187
C25	H32	1.079715

Total SCF energy

	Value	Units
Total Energy	-2528.19785145	Eh
Nuclear Repulsion	2882.58863010	Eh
Electronic Energy	-5410.78648155	Eh
One Electron Energy	-9215.64912373	Eh
Two Electron Energy	3804.86264219	Eh
Potential Energy	-5049.85829516	Eh
Kinetic Energy	2521.66044372	Eh
Virial Ratio	2.00259250
Dispersion correction	-0.020505214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81151	-6.04962	-0.23811
y	-19.65344	19.55946	-0.09398
z	11.98629	-11.87971	0.10658
μ [Debye]			0.70481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19785145	Eh
Final Single Point Energy	-2528.21835666
Nuclear Repulsion	2882.5886301	Eh
Dispersion correction	-0.020505214	Eh

Report data

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