flusulfamide_CONF3_water

Title:	flusulfamide_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401622
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_CONF3_water
Cl	-1.902845	3.385945	0.982981
Cl	-0.148091	-1.344034	2.738635
S	-1.661494	-2.575234	-0.783663
F	0.779897	2.842441	-0.383595
F	0.621419	1.774853	-2.239941
F	-0.728102	3.388215	-1.822404
O	-1.163321	-2.682759	-2.139841
O	-2.824809	-3.330992	-0.365534
O	4.390132	0.822643	-0.867558
O	3.853251	1.487454	1.087764
N	-0.417589	-3.039409	0.251871
N	3.725088	0.750927	0.138370
C	-1.867885	-0.858142	-0.406778
C	-1.052650	0.060836	-1.050707
C	-1.039030	1.379155	-0.628398
C	0.688892	-2.169566	0.297832
C	-2.703171	-0.479309	0.630803
C	-1.880590	1.761947	0.416310
C	-2.720646	0.845359	1.027920
C	0.887949	-1.284379	1.363086
C	1.563457	-2.121354	-0.781637
C	-0.091220	2.351611	-1.272248
C	2.696959	-0.275534	0.203351
C	1.889232	-0.335196	1.326816
C	2.560586	-1.166848	-0.846373
H	-0.420587	-0.250267	-1.869718
H	-0.781461	-3.339528	1.153382
H	-3.333952	-1.193680	1.142226
H	-3.372194	1.156059	1.832208
H	1.453444	-2.830042	-1.589183
H	2.012420	0.352771	2.150671
H	3.213681	-1.136828	-1.705524

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	1.720169
Cl2	C20	1.723100
S3	N11	1.683772
S3	O7	1.448778
S3	C13	1.770041
S3	O8	1.448897
F4	C22	1.337708
F5	C22	1.333017
F6	C22	1.335230
O9	N12	1.208022
O10	N12	1.208407
N11	H27	1.017446
N11	C16	1.408204
N12	C23	1.454267
C13	C17	1.384843
C13	C14	1.387002
C14	H26	1.080309
C14	C15	1.384375
C15	C18	1.395051
C15	C22	1.502850
C16	C21	1.390123
C16	C20	1.399266
C17	H28	1.081556
C17	C19	1.383023
C18	C19	1.385603
C19	H29	1.080707
C20	C24	1.380156
C21	C25	1.381861
C21	H30	1.080033
C23	C24	1.384975
C23	C25	1.383820
C24	H31	1.080375
C25	H32	1.079618

Solvation input


CPCM Dielectric	-0.03611716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2528.20846250	Eh
Nuclear Repulsion	2990.25654472	Eh
Electronic Energy	-5518.46500722	Eh
One Electron Energy	-9430.37041072	Eh
Two Electron Energy	3911.90540350	Eh
Potential Energy	-5049.82453417	Eh
Kinetic Energy	2521.61607167	Eh
Virial Ratio	2.00261435
Dispersion correction	-0.023470668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14100	-2.15084	-1.00984
y	-16.98820	16.20204	-0.78616
z	0.17209	1.56761	1.73970
μ [Debye]			5.48956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.2084625	Eh
Final Single Point Energy	-2528.23193317
CPCM Dielectric	-0.03611716	Eh
Nuclear Repulsion	2990.25654472	Eh
Dispersion correction	-0.023470668	Eh

Report data

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