flusulfamide_CONF17_water

Title:	flusulfamide_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401635
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_CONF17_water
Cl	-1.188958	3.516436	-2.207206
Cl	0.987264	-0.910691	3.132877
S	-1.498285	-2.376764	-0.208485
F	-1.585563	3.543551	0.865640
F	-3.420597	3.413810	-0.247645
F	-3.138728	2.206610	1.502572
O	-1.182314	-3.264195	-1.308559
O	-2.693325	-2.595231	0.581000
O	5.409842	-0.700405	-1.194151
O	5.519028	0.023771	0.810297
N	-0.252850	-2.430332	0.906378
N	4.938396	-0.533069	-0.093030
C	-1.464687	-0.712805	-0.805342
C	-1.994235	0.287490	-0.002448
C	-1.932889	1.604781	-0.423678
C	1.032497	-1.971253	0.637829
C	-0.875578	-0.427654	-2.025523
C	-1.323035	1.895575	-1.646490
C	-0.805013	0.889653	-2.443187
C	1.732893	-1.244978	1.611325
C	1.671369	-2.226144	-0.575982
C	-2.520558	2.695590	0.428143
C	3.600695	-1.029736	0.157144
C	3.011436	-0.781067	1.386227
C	2.940677	-1.746842	-0.826677
H	-2.453851	0.039330	0.944759
H	-0.595399	-2.279812	1.851264
H	-0.473027	-1.204939	-2.659899
H	-0.344358	1.127854	-3.391456
H	1.189357	-2.821094	-1.336737
H	3.524907	-0.223366	2.156487
H	3.402820	-1.960880	-1.778957

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	1.720340
Cl2	C20	1.727087
S3	O7	1.448287
S3	C13	1.768086
S3	O8	1.448839
S3	N11	1.672393
F4	C22	1.335911
F5	C22	1.335140
F6	C22	1.332529
O9	N12	1.209434
O10	N12	1.209630
N11	C16	1.391039
N11	H27	1.016270
N12	C23	1.448692
C13	C14	1.387678
C13	C17	1.384631
C14	H26	1.081680
C14	C15	1.384360
C15	C18	1.397051
C15	C22	1.503602
C16	C21	1.395157
C16	C20	1.402043
C17	H28	1.081042
C17	C19	1.383734
C18	C19	1.383818
C19	H29	1.080813
C20	C24	1.378606
C21	C25	1.379754
C21	H30	1.079374
C23	C24	1.385535
C23	C25	1.384835
C24	H31	1.080733
C25	H32	1.079919

Solvation input


CPCM Dielectric	-0.03578724Eh
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	-2528.21263596	Eh
Nuclear Repulsion	2814.21848186	Eh
Electronic Energy	-5342.43111783	Eh
One Electron Energy	-9077.71328325	Eh
Two Electron Energy	3735.28216542	Eh
Potential Energy	-5049.80537604	Eh
Kinetic Energy	2521.59274008	Eh
Virial Ratio	2.00262528
Dispersion correction	-0.018862816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95150	-12.21978	-0.26827
y	-18.91241	18.89708	-0.01533
z	-7.17095	6.78753	-0.38343
μ [Debye]			1.19010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21263596	Eh
Final Single Point Energy	-2528.23149878
CPCM Dielectric	-0.03578724	Eh
Nuclear Repulsion	2814.21848186	Eh
Dispersion correction	-0.018862816	Eh

Report data

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