flusulfamide_CONF10_gas

Title:	flusulfamide_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401692
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_CONF10_gas
Cl	-2.844880	3.400075	0.775043
Cl	0.021485	-0.657866	2.489530
S	-1.502739	-2.497801	-0.747327
F	0.123338	3.223043	0.182809
F	0.647922	2.098934	-1.568167
F	-0.973730	3.509287	-1.647041
O	-0.872136	-2.547970	-2.043537
O	-2.601248	-3.351365	-0.367441
O	5.152503	0.001996	-0.909958
O	4.618238	1.070193	0.868848
N	-0.300471	-2.800263	0.395709
N	4.424673	0.235446	0.021238
C	-1.942385	-0.812926	-0.411069
C	-1.096860	0.198003	-0.842632
C	-1.338742	1.509686	-0.466358
C	0.883283	-2.052388	0.334375
C	-3.058264	-0.532771	0.358877
C	-2.467740	1.792973	0.302976
C	-3.326535	0.779463	0.700924
C	1.155972	-1.025207	1.243473
C	1.808651	-2.318552	-0.670416
C	-0.381507	2.596611	-0.879911
C	3.202600	-0.561071	0.130056
C	2.317623	-0.282279	1.156100
C	2.963604	-1.570541	-0.787340
H	-0.250828	-0.036621	-1.473243
H	-0.697161	-2.907359	1.322747
H	-3.720662	-1.323822	0.682801
H	-4.202751	1.021885	1.285214
H	1.611213	-3.125290	-1.360354
H	2.516969	0.508826	1.863875
H	3.671428	-1.781665	-1.574746

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	1.716933
Cl2	C20	1.724720
S3	O7	1.442337
S3	C13	1.773460
S3	O8	1.442084
S3	N11	1.686257
F4	C22	1.332914
F5	C22	1.334580
F6	C22	1.331238
O9	N12	1.204725
O10	N12	1.205285
N11	H27	1.014018
N11	C16	1.401554
N12	C23	1.462786
C13	C14	1.386772
C13	C17	1.384373
C14	H26	1.080967
C14	C15	1.385858
C15	C18	1.395264
C15	C22	1.506231
C16	C21	1.391673
C16	C20	1.398542
C17	H28	1.081416
C17	C19	1.382362
C18	C19	1.386757
C19	H29	1.080702
C20	C24	1.381669
C21	C25	1.380981
C21	H30	1.079733
C23	C24	1.383357
C23	C25	1.384834
C24	H31	1.080061
C25	H32	1.079628

Total SCF energy

	Value	Units
Total Energy	-2528.19729125	Eh
Nuclear Repulsion	2927.80483064	Eh
Electronic Energy	-5456.00212189	Eh
One Electron Energy	-9306.36160157	Eh
Two Electron Energy	3850.35947967	Eh
Potential Energy	-5049.86943014	Eh
Kinetic Energy	2521.67213889	Eh
Virial Ratio	2.00258763
Dispersion correction	-0.021584062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15873	-4.30032	-1.14159
y	-19.14887	18.73693	-0.41194
z	-0.89411	1.98510	1.09099
μ [Debye]			4.14802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19729125	Eh
Final Single Point Energy	-2528.21887531
Nuclear Repulsion	2927.80483064	Eh
Dispersion correction	-0.021584062	Eh

Report data

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