flusulfamide_CONF19_gas

Title:	flusulfamide_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401685
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_CONF19_gas
Cl	-2.178069	2.860881	-2.430993
Cl	0.517559	-1.709105	-2.121960
S	-1.738801	-2.211284	1.168920
F	0.450747	2.982818	-0.934752
F	-1.103435	3.768715	0.336043
F	0.380388	2.436174	1.138998
O	-2.759682	-3.164843	0.810227
O	-1.460690	-1.821136	2.529237
O	4.597499	0.958507	-0.398007
O	4.673138	0.771781	1.734854
N	-0.307891	-2.846838	0.537218
N	4.197142	0.530103	0.654866
C	-1.960711	-0.736023	0.212653
C	-1.211843	0.382640	0.541239
C	-1.242179	1.502541	-0.272926
C	0.835004	-2.034113	0.546346
C	-2.782916	-0.743657	-0.901149
C	-2.073189	1.497364	-1.393341
C	-2.847483	0.386198	-1.695111
C	1.320095	-1.435128	-0.620921
C	1.492065	-1.782015	1.747102
C	-0.375935	2.686297	0.067205
C	3.036514	-0.359795	0.619943
C	2.425911	-0.607475	-0.596125
C	2.582479	-0.935039	1.794815
H	-0.604285	0.381310	1.434732
H	-0.484138	-3.329986	-0.336594
H	-3.375476	-1.614288	-1.146932
H	-3.494686	0.407109	-2.560397
H	1.134193	-2.256604	2.648772
H	2.790000	-0.152895	-1.505795
H	3.078411	-0.738186	2.733480

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	1.716654
Cl2	C20	1.724020
S3	N11	1.688336
S3	O7	1.442267
S3	O8	1.442229
S3	C13	1.772029
F4	C22	1.332383
F5	C22	1.331600
F6	C22	1.335412
O9	N12	1.205138
O10	N12	1.204722
N11	C16	1.402432
N11	H27	1.013924
N12	C23	1.462941
C13	C14	1.385705
C13	C17	1.384426
C14	C15	1.384905
C14	H26	1.080490
C15	C18	1.394967
C15	C22	1.505771
C16	C21	1.391797
C16	C20	1.398788
C17	H28	1.081450
C17	C19	1.382432
C18	C19	1.387547
C19	H29	1.080754
C20	C24	1.381468
C21	C25	1.381538
C21	H30	1.079961
C23	C24	1.383113
C23	C25	1.384694
C24	H31	1.080140
C25	H32	1.079718

Total SCF energy

	Value	Units
Total Energy	-2528.19716308	Eh
Nuclear Repulsion	2943.64167457	Eh
Electronic Energy	-5471.83883765	Eh
One Electron Energy	-9337.99140236	Eh
Two Electron Energy	3866.15256471	Eh
Potential Energy	-5049.87485218	Eh
Kinetic Energy	2521.67768910	Eh
Virial Ratio	2.00258537
Dispersion correction	-0.021990785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71713	-2.50969	-0.79255
y	-16.98039	16.19010	-0.79029
z	6.89714	-8.00195	-1.10481
μ [Debye]			3.99742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19716308	Eh
Final Single Point Energy	-2528.21915387
Nuclear Repulsion	2943.64167457	Eh
Dispersion correction	-0.021990785	Eh

Report data

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