florasulam_CONF44_water

Title:	florasulam_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430345
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H8F3N5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
florasulam_CONF44_water
S	0.973553	1.904637	0.673080
F	-1.884295	-2.885139	1.777467
F	0.806361	-0.583749	-1.947904
F	4.397457	1.133887	0.494852
O	1.680704	1.485316	1.861446
O	0.506582	3.262118	0.498880
O	-3.769769	0.840776	-1.573957
N	-2.200958	0.099842	-0.155589
N	1.930093	1.567573	-0.628930
N	-1.411720	1.166754	-0.279450
N	-0.494988	-0.341329	1.147243
N	-4.058873	-1.204676	-0.553802
C	-0.431401	0.827777	0.513119
C	-1.644650	-0.802007	0.704210
C	2.571260	0.313264	-0.712200
C	-3.402632	-0.122080	-0.776369
C	-2.378580	-1.978482	0.941037
C	2.010552	-0.759336	-1.397557
C	3.826406	0.117314	-0.147478
C	-3.561159	-2.134009	0.301109
C	2.650669	-1.971374	-1.533563
C	4.495578	-1.085001	-0.247657
C	3.898112	-2.123514	-0.946441
C	-5.019930	0.704485	-2.262262
H	1.572359	1.949980	-1.502267
H	-4.160006	-3.022858	0.450997
H	2.182565	-2.777456	-2.081943
H	5.471095	-1.203105	0.203841
H	4.415321	-3.068374	-1.037704
H	-5.119326	1.605714	-2.858592
H	-5.847271	0.638080	-1.557859
H	-5.013731	-0.167939	-2.913071

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.446085
S1	O5	1.445028
S1	N9	1.650397
S1	C13	1.777389
F2	C17	1.328894
F3	C18	1.335585
F4	C19	1.331205
O7	C16	1.303084
O7	C24	1.433611
N8	C16	1.370634
N8	N10	1.332869
N8	C14	1.364575
N9	C15	1.411141
N9	H25	1.018296
N10	C13	1.305410
N11	C14	1.315380
N11	C13	1.331527
N12	C16	1.285380
N12	C20	1.357296
C14	C17	1.406710
C15	C19	1.390215
C15	C18	1.390891
C17	C20	1.353584
C18	C21	1.377419
C19	C22	1.379633
C20	H26	1.082191
C21	H27	1.081485
C21	C23	1.387073
C22	H28	1.081403
C22	C23	1.387002
C23	H29	1.081015
C24	H31	1.088617
C24	H30	1.085220
C24	H32	1.088446

Solvation input


CPCM Dielectric	-0.04735955Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1659.35739821	Eh
Nuclear Repulsion	2369.37792772	Eh
Electronic Energy	-4028.73532593	Eh
One Electron Energy	-6990.56264605	Eh
Two Electron Energy	2961.82732013	Eh
Potential Energy	-3313.22218667	Eh
Kinetic Energy	1653.86478846	Eh
Virial Ratio	2.00332108
Dispersion correction	-0.015984182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40820	7.45951	-1.94869
y	-3.60422	0.82699	-2.77723
z	-10.31879	7.27911	-3.03968
μ [Debye]			11.57847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35739821	Eh
Final Single Point Energy	-1659.37338239
CPCM Dielectric	-0.04735955	Eh
Nuclear Repulsion	2369.37792772	Eh
Dispersion correction	-0.015984182	Eh

Report data

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