flusulfamide_CONF29_water

Title:	flusulfamide_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401623
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_CONF29_water
Cl	-1.942126	3.467786	1.402120
Cl	1.813213	-0.884833	-2.436581
S	-1.593756	-2.511326	-0.316012
F	-2.572798	3.386058	-1.547086
F	-0.443991	3.317531	-1.241416
F	-1.363897	2.052066	-2.713198
O	-2.374289	-2.777688	-1.508171
O	-1.775460	-3.331294	0.864564
O	4.119954	-0.237059	3.270223
O	4.912394	0.553370	1.453152
N	0.001156	-2.620609	-0.821993
N	4.106026	-0.105670	2.068298
C	-1.753522	-0.815326	0.163082
C	-1.639650	0.161883	-0.815488
C	-1.690811	1.496498	-0.452638
C	1.030271	-2.016612	-0.100844
C	-1.927086	-0.491758	1.496756
C	-1.873288	1.825942	0.892951
C	-1.995323	0.842323	1.858381
C	1.950777	-1.176968	-0.740544
C	1.170044	-2.228668	1.269196
C	-1.520292	2.566537	-1.494192
C	3.057405	-0.774659	1.322683
C	2.969682	-0.562249	-0.043110
C	2.168458	-1.602925	1.987123
H	-1.505650	-0.112289	-1.854155
H	0.075008	-2.571950	-1.835010
H	-2.008358	-1.252428	2.260106
H	-2.134179	1.111280	2.895896
H	0.504495	-2.902852	1.787012
H	3.664864	0.082747	-0.561064
H	2.245258	-1.782604	3.049126

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	1.720361
Cl2	C20	1.726502
S3	C13	1.769597
S3	O7	1.449629
S3	O8	1.448835
S3	N11	1.676814
F4	C22	1.334984
F5	C22	1.336530
F6	C22	1.332335
O9	N12	1.209165
O10	N12	1.209532
N11	H27	1.016870
N11	C16	1.394255
N12	C23	1.450205
C13	C17	1.383296
C13	C14	1.387625
C14	H26	1.082569
C14	C15	1.384007
C15	C18	1.397298
C15	C22	1.502962
C16	C20	1.400553
C16	C21	1.393382
C17	C19	1.383908
C17	H28	1.080707
C18	C19	1.383638
C19	H29	1.080767
C20	C24	1.379297
C21	C25	1.379784
C21	H30	1.079636
C23	C24	1.384992
C23	C25	1.384822
C24	H31	1.080543
C25	H32	1.079830

Solvation input


CPCM Dielectric	-0.03542987Eh
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	-2528.21166606	Eh
Nuclear Repulsion	2863.62621190	Eh
Electronic Energy	-5391.83787796	Eh
One Electron Energy	-9176.65598228	Eh
Two Electron Energy	3784.81810432	Eh
Potential Energy	-5049.80681436	Eh
Kinetic Energy	2521.59514830	Eh
Virial Ratio	2.00262394
Dispersion correction	-0.019897067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17064	-5.59805	-0.42742
y	-18.59185	18.36567	-0.22618
z	11.94547	-11.68841	0.25706
μ [Debye]			1.39201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21166606	Eh
Final Single Point Energy	-2528.23156312
CPCM Dielectric	-0.03542987	Eh
Nuclear Repulsion	2863.6262119	Eh
Dispersion correction	-0.019897067	Eh

Report data

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