flusulfamide_CONF9_gas

Title:	flusulfamide_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401669
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_CONF9_gas
Cl	-2.351779	3.038354	-2.146411
Cl	0.568929	-1.714245	-2.242709
S	-1.722136	-2.283165	1.052590
F	0.268895	3.190385	-0.627595
F	-1.344999	3.751407	0.684620
F	0.220568	2.454711	1.386852
O	-2.736803	-3.219331	0.634305
O	-1.447677	-1.975069	2.434656
O	4.701176	0.830700	-0.454264
O	4.764101	0.605168	1.674936
N	-0.292718	-2.876701	0.384354
N	4.283726	0.397099	0.589967
C	-1.960158	-0.750727	0.191705
C	-1.248578	0.365975	0.602590
C	-1.335129	1.547697	-0.115795
C	0.853303	-2.072254	0.424668
C	-2.790428	-0.701253	-0.915112
C	-2.175792	1.599039	-1.228085
C	-2.903356	0.483798	-1.617913
C	1.363338	-1.471576	-0.730605
C	1.500474	-1.843228	1.635736
C	-0.543128	2.748383	0.331772
C	3.095974	-0.454559	0.536412
C	2.490586	-0.674500	-0.687653
C	2.610828	-1.024094	1.701782
H	-0.634136	0.317896	1.490092
H	-0.473343	-3.319511	-0.509508
H	-3.357433	-1.569545	-1.221921
H	-3.558536	0.548042	-2.475048
H	1.123005	-2.316767	2.529891
H	2.876663	-0.223047	-1.589771
H	3.100463	-0.847127	2.647658

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	1.716369
Cl2	C20	1.725234
S3	N11	1.685841
S3	O7	1.442539
S3	O8	1.442344
S3	C13	1.773737
F4	C22	1.332341
F5	C22	1.331749
F6	C22	1.335166
O9	N12	1.205277
O10	N12	1.204662
N11	C16	1.400758
N11	H27	1.013753
N12	C23	1.462513
C13	C14	1.386433
C13	C17	1.384500
C14	C15	1.385653
C14	H26	1.080514
C15	C18	1.395184
C15	C22	1.506396
C16	C21	1.392110
C16	C20	1.398430
C17	H28	1.081461
C17	C19	1.382399
C18	C19	1.387472
C19	H29	1.080772
C20	C24	1.381254
C21	C25	1.381386
C21	H30	1.079924
C23	C24	1.383186
C23	C25	1.384855
C24	H31	1.080131
C25	H32	1.079695

Total SCF energy

	Value	Units
Total Energy	-2528.19819578	Eh
Nuclear Repulsion	2917.97522342	Eh
Electronic Energy	-5446.17341920	Eh
One Electron Energy	-9286.63074206	Eh
Two Electron Energy	3840.45732286	Eh
Potential Energy	-5049.86804423	Eh
Kinetic Energy	2521.66984845	Eh
Virial Ratio	2.00258890
Dispersion correction	-0.021239855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49064	-3.30232	-0.81168
y	-17.50171	16.79583	-0.70588
z	5.43595	-6.56571	-1.12975
μ [Debye]			3.96508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19819578	Eh
Final Single Point Energy	-2528.21943563
Nuclear Repulsion	2917.97522342	Eh
Dispersion correction	-0.021239855	Eh

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