flusulfamide_CONF2_water

Title:	flusulfamide_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401632
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_CONF2_water
Cl	-1.942033	3.223446	-1.614529
Cl	0.250079	-1.585081	-2.533629
S	-1.726256	-2.478575	0.868880
F	0.587415	2.965625	0.059879
F	-1.080806	3.598886	1.267179
F	0.287975	2.120913	2.010394
O	-2.812799	-3.316965	0.404758
O	-1.400987	-2.406442	2.278573
O	4.356296	0.875157	1.382585
O	4.215771	1.205518	-0.721840
N	-0.362391	-3.026342	0.052496
N	3.870362	0.656954	0.298186
C	-1.919917	-0.827169	0.263963
C	-1.204034	0.192047	0.875087
C	-1.187620	1.452999	0.303365
C	0.750181	-2.166758	0.066097
C	-2.650748	-0.605582	-0.891872
C	-1.926661	1.677673	-0.858851
C	-2.666031	0.662049	-1.442910
C	1.109899	-1.404550	-1.050911
C	1.474584	-2.012295	1.242765
C	-0.348296	2.538645	0.915152
C	2.800506	-0.323810	0.217961
C	2.137781	-0.485719	-0.987303
C	2.488541	-1.079083	1.335179
H	-0.652642	0.004145	1.785618
H	-0.612864	-3.414404	-0.854032
H	-3.204262	-1.399649	-1.374337
H	-3.237680	0.852497	-2.340233
H	1.239562	-2.629338	2.097434
H	2.394243	0.100668	-1.858037
H	3.028512	-0.970487	2.263998

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	1.720668
Cl2	C20	1.723466
S3	C13	1.769342
S3	O8	1.448529
S3	O7	1.448752
S3	N11	1.681267
F4	C22	1.337669
F5	C22	1.335891
F6	C22	1.333753
O9	N12	1.208166
O10	N12	1.208587
N11	H27	1.017409
N11	C16	1.406018
N12	C23	1.453591
C13	C17	1.385341
C13	C14	1.387358
C14	H26	1.080929
C14	C15	1.384607
C15	C22	1.502456
C15	C18	1.395495
C16	C21	1.390383
C16	C20	1.399309
C17	H28	1.081523
C17	C19	1.382304
C18	C19	1.385383
C19	H29	1.080852
C20	C24	1.380159
C21	C25	1.381135
C21	H30	1.080017
C23	C24	1.384948
C23	C25	1.384173
C24	H31	1.080648
C25	H32	1.079846

Solvation input


CPCM Dielectric	-0.03614832Eh
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	-2528.20942495	Eh
Nuclear Repulsion	2969.16166370	Eh
Electronic Energy	-5497.37108865	Eh
One Electron Energy	-9388.15680106	Eh
Two Electron Energy	3890.78571241	Eh
Potential Energy	-5049.82268474	Eh
Kinetic Energy	2521.61325980	Eh
Virial Ratio	2.00261585
Dispersion correction	-0.022769874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65623	-2.52784	-0.87161
y	-17.28132	16.31680	-0.96452
z	2.23335	-3.96160	-1.72825
μ [Debye]			5.49691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.20942495	Eh
Final Single Point Energy	-2528.23219482
CPCM Dielectric	-0.03614832	Eh
Nuclear Repulsion	2969.1616637	Eh
Dispersion correction	-0.022769874	Eh

Report data

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