flusulfamide_CONF27_gas

Title:	flusulfamide_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401679
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_CONF27_gas
Cl	-1.859495	3.531973	1.424565
Cl	1.491935	-0.486298	-2.315094
S	-1.637023	-2.468380	-0.289772
F	-0.459605	3.339783	-1.286380
F	-1.460551	2.077625	-2.710021
F	-2.596556	3.453280	-1.515852
O	-2.449606	-2.717542	-1.455324
O	-1.739441	-3.257457	0.914756
O	4.379698	-0.702454	3.157520
O	4.939597	0.437457	1.432342
N	-0.058150	-2.576834	-0.859930
N	4.236800	-0.351217	2.013370
C	-1.767027	-0.761770	0.188239
C	-1.697901	0.217625	-0.790649
C	-1.712706	1.555938	-0.435739
C	1.004184	-2.026968	-0.143130
C	-1.880879	-0.427691	1.525711
C	-1.831714	1.893308	0.914689
C	-1.924587	0.908030	1.884224
C	1.819490	-1.043679	-0.713718
C	1.280680	-2.445333	1.156768
C	-1.560989	2.617724	-1.493839
C	3.119162	-0.929120	1.271583
C	2.884187	-0.500951	-0.023088
C	2.325129	-1.892200	1.870979
H	-1.625747	-0.062823	-1.832233
H	-0.020939	-2.454820	-1.864700
H	-1.937139	-1.195186	2.284721
H	-2.020686	1.188953	2.923326
H	0.679687	-3.225450	1.600422
H	3.506551	0.252578	-0.483368
H	2.528880	-2.225334	2.877736

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	1.716382
Cl2	C20	1.726954
S3	C13	1.777052
S3	O7	1.442527
S3	O8	1.443613
S3	N11	1.682166
F4	C22	1.333212
F5	C22	1.334501
F6	C22	1.330803
O9	N12	1.205349
O10	N12	1.205622
N11	H27	1.012835
N11	C16	1.394528
N12	C23	1.460594
C13	C17	1.383258
C13	C14	1.386440
C14	H26	1.081090
C14	C15	1.384652
C15	C18	1.397010
C15	C22	1.506646
C16	C20	1.398982
C16	C21	1.393275
C17	C19	1.383688
C17	H28	1.080884
C18	C19	1.385423
C19	H29	1.080688
C20	C24	1.380255
C21	C25	1.380915
C21	H30	1.080094
C23	C24	1.383732
C23	C25	1.384661
C24	H31	1.080278
C25	H32	1.079839

Total SCF energy

	Value	Units
Total Energy	-2528.19833259	Eh
Nuclear Repulsion	2871.26275152	Eh
Electronic Energy	-5399.46108411	Eh
One Electron Energy	-9192.97619722	Eh
Two Electron Energy	3793.51511311	Eh
Potential Energy	-5049.86027090	Eh
Kinetic Energy	2521.66193831	Eh
Virial Ratio	2.00259210
Dispersion correction	-0.020169478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89101	-6.22038	-0.32938
y	-19.62902	19.55818	-0.07084
z	11.53303	-11.38276	0.15027
μ [Debye]			0.93768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19833259	Eh
Final Single Point Energy	-2528.21850207
Nuclear Repulsion	2871.26275152	Eh
Dispersion correction	-0.020169478	Eh

Report data

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