flusulfamide_CONF15_gas

Title:	flusulfamide_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401689
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_CONF15_gas
Cl	-2.471023	3.558140	0.689737
Cl	0.202395	-1.692545	2.972971
S	-1.500152	-2.424533	-0.803819
F	-0.311189	2.142101	-2.879487
F	-1.941199	3.425811	-2.322398
F	-0.095839	3.479293	-1.212838
O	-0.954151	-2.476773	-2.138532
O	-2.637009	-3.212279	-0.394154
O	5.090147	0.342908	-0.238373
O	4.704629	0.598731	1.852995
N	-0.282836	-2.857884	0.271517
N	4.431808	0.176909	0.756905
C	-1.795384	-0.718991	-0.410778
C	-1.288649	0.268626	-1.236344
C	-1.483836	1.605231	-0.919713
C	0.880356	-2.094384	0.383050
C	-2.506027	-0.399927	0.735896
C	-2.190659	1.926366	0.237908
C	-2.698808	0.928487	1.058846
C	1.235984	-1.505913	1.601071
C	1.722906	-1.912140	-0.711559
C	-0.953512	2.674730	-1.838227
C	3.203301	-0.602247	0.623658
C	2.399028	-0.774868	1.735977
C	2.873510	-1.156088	-0.601566
H	-0.752958	-0.006655	-2.133221
H	-0.666450	-3.199937	1.144210
H	-2.920219	-1.172509	1.369454
H	-3.251156	1.199361	1.947308
H	1.478776	-2.383709	-1.651729
H	2.663344	-0.337581	2.687595
H	3.516798	-1.021235	-1.458311

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	1.716228
Cl2	C20	1.727787
S3	O8	1.442502
S3	O7	1.443019
S3	C13	1.774969
S3	N11	1.681071
F4	C22	1.334352
F5	C22	1.331942
F6	C22	1.331929
O9	N12	1.204800
O10	N12	1.205727
N11	C16	1.395847
N11	H27	1.012795
N12	C23	1.460845
C13	C14	1.383375
C13	C17	1.386245
C14	C15	1.387395
C14	H26	1.080339
C15	C18	1.393848
C15	C22	1.506234
C16	C20	1.398694
C16	C21	1.393295
C17	H28	1.081589
C17	C19	1.380632
C18	C19	1.388495
C19	H29	1.080660
C20	C24	1.380325
C21	C25	1.381160
C21	H30	1.079767
C23	C24	1.383440
C23	C25	1.384441
C24	H31	1.080120
C25	H32	1.079823

Total SCF energy

	Value	Units
Total Energy	-2528.19916795	Eh
Nuclear Repulsion	2852.88559067	Eh
Electronic Energy	-5381.08475862	Eh
One Electron Energy	-9156.30516380	Eh
Two Electron Energy	3775.22040518	Eh
Potential Energy	-5049.86818119	Eh
Kinetic Energy	2521.66901324	Eh
Virial Ratio	2.00258962
Dispersion correction	-0.019683898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50583	-6.39629	-0.89046
y	-17.44706	17.08534	-0.36172
z	2.85292	-1.74026	1.11267
μ [Debye]			3.73722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19916795	Eh
Final Single Point Energy	-2528.21885185
Nuclear Repulsion	2852.88559067	Eh
Dispersion correction	-0.019683898	Eh

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