florasulam_CONF23_water

Title:	florasulam_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430352
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_CONF23_water
S	1.036620	1.834153	-0.812848
F	-3.312662	-1.029402	-3.048729
F	4.304467	1.297547	0.364547
F	0.972279	-1.762275	-0.774832
O	1.361548	2.323580	0.508741
O	0.915185	2.717767	-1.951148
O	-3.003237	-0.018262	2.200136
N	-2.161140	0.122852	0.127952
N	2.154513	0.698336	-1.210790
N	-1.071140	0.805567	0.485728
N	-1.103152	0.468313	-1.758927
N	-4.169044	-0.961417	0.450997
C	-0.504026	0.964755	-0.677939
C	-2.168531	-0.079566	-1.221743
C	2.611826	-0.197953	-0.223889
C	-3.170890	-0.317572	0.942881
C	-3.264198	-0.792232	-1.742393
C	3.708144	0.126064	0.566193
C	2.019091	-1.437214	-0.013128
C	-4.223398	-1.206869	-0.882793
C	4.195416	-0.728877	1.532233
C	2.481416	-2.326675	0.932474
C	3.572135	-1.955620	1.705655
C	-4.010334	-0.442370	3.129134
H	2.096574	0.357523	-2.167480
H	-5.083996	-1.757452	-1.239933
H	5.049489	-0.444253	2.131550
H	1.998579	-3.285126	1.064135
H	3.945748	-2.637738	2.456436
H	-4.968877	0.020931	2.901527
H	-3.664071	-0.108230	4.101707
H	-4.110677	-1.526203	3.127114

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	1.446114
S1	N9	1.642596
S1	O5	1.446276
S1	C13	1.774160
F2	C17	1.328575
F3	C18	1.329900
F4	C19	1.334793
O7	C24	1.434277
O7	C16	1.303221
N8	N10	1.334992
N8	C14	1.364809
N8	C16	1.370284
N9	C15	1.409412
N9	H25	1.017235
N10	C13	1.304255
N11	C13	1.331894
N11	C14	1.312924
N12	C16	1.285612
N12	C20	1.357276
C14	C17	1.406931
C15	C18	1.389651
C15	C19	1.389792
C17	C20	1.353108
C18	C21	1.378982
C19	C22	1.378060
C20	H26	1.082275
C21	H27	1.081495
C21	C23	1.386886
C22	H28	1.081247
C22	C23	1.387501
C23	H29	1.080992
C24	H31	1.085102
C24	H32	1.088470
C24	H30	1.088695

Solvation input


CPCM Dielectric	-0.04685356Eh
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	-1659.35813834	Eh
Nuclear Repulsion	2361.82685891	Eh
Electronic Energy	-4021.18499725	Eh
One Electron Energy	-6975.48916763	Eh
Two Electron Energy	2954.30417038	Eh
Potential Energy	-3313.24693618	Eh
Kinetic Energy	1653.88879784	Eh
Virial Ratio	2.00330696
Dispersion correction	-0.015726977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.07678	4.54047	-1.53631
y	-7.60627	3.81573	-3.79054
z	15.43982	-13.67450	1.76531
μ [Debye]			11.32308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35813834	Eh
Final Single Point Energy	-1659.37386532
CPCM Dielectric	-0.04685356	Eh
Nuclear Repulsion	2361.82685891	Eh
Dispersion correction	-0.015726977	Eh

Report data

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