flusulfamide_CONF18_water

Title:	flusulfamide_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401634
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_CONF18_water
Cl	-2.507071	3.569786	0.790681
Cl	0.279043	-1.704578	2.940481
S	-1.515274	-2.379564	-0.783425
F	-0.145600	3.541531	-1.108059
F	-0.353148	2.240562	-2.800480
F	-1.992875	3.492283	-2.209361
O	-1.021966	-2.428478	-2.144243
O	-2.658646	-3.178476	-0.390816
O	5.098244	0.311281	-0.377443
O	4.790421	0.514848	1.723883
N	-0.286817	-2.861459	0.238954
N	4.460899	0.118067	0.630725
C	-1.797573	-0.683974	-0.361377
C	-1.306334	0.314498	-1.184698
C	-1.511568	1.643318	-0.844481
C	0.889539	-2.107449	0.331317
C	-2.484749	-0.389854	0.806776
C	-2.209894	1.940566	0.324653
C	-2.690840	0.932942	1.146874
C	1.276133	-1.526799	1.544342
C	1.709654	-1.934305	-0.780090
C	-0.997816	2.732832	-1.743089
C	3.227660	-0.641865	0.522326
C	2.448481	-0.807585	1.654717
C	2.869605	-1.190078	-0.697449
H	-0.772685	0.060836	-2.089440
H	-0.652972	-3.224746	1.114893
H	-2.870209	-1.168160	1.452139
H	-3.230357	1.179085	2.050442
H	1.456353	-2.405370	-1.717681
H	2.730917	-0.374867	2.603748
H	3.488056	-1.073507	-1.574874

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	1.720423
Cl2	C20	1.724818
S3	C13	1.769984
S3	O7	1.448299
S3	O8	1.449035
S3	N11	1.669308
F4	C22	1.335488
F5	C22	1.332667
F6	C22	1.335784
O9	N12	1.208281
O10	N12	1.208724
N11	C16	1.400313
N11	H27	1.016522
N12	C23	1.452627
C13	C14	1.384240
C13	C17	1.386831
C14	C15	1.386950
C14	H26	1.080594
C15	C18	1.393876
C15	C22	1.502823
C16	C20	1.399299
C16	C21	1.392046
C17	H28	1.082050
C17	C19	1.381278
C18	C19	1.386601
C19	H29	1.080787
C20	C24	1.379801
C21	C25	1.380648
C21	H30	1.079417
C23	C24	1.384519
C23	C25	1.384410
C24	H31	1.080590
C25	H32	1.079789

Solvation input


CPCM Dielectric	-0.03562796Eh
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	-2528.21253820	Eh
Nuclear Repulsion	2850.58350000	Eh
Electronic Energy	-5378.79603820	Eh
One Electron Energy	-9150.87178132	Eh
Two Electron Energy	3772.07574312	Eh
Potential Energy	-5049.82896406	Eh
Kinetic Energy	2521.61642586	Eh
Virial Ratio	2.00261583
Dispersion correction	-0.019660021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66349	-6.73388	-1.07039
y	-17.75156	17.12822	-0.62334
z	2.41074	-0.73542	1.67532
μ [Debye]			5.29585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.2125382	Eh
Final Single Point Energy	-2528.23219822
CPCM Dielectric	-0.03562796	Eh
Nuclear Repulsion	2850.5835	Eh
Dispersion correction	-0.019660021	Eh

Report data

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