florasulam_CONF20_water

Title:	florasulam_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430355
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_CONF20_water
S	1.477485	-0.608138	1.739129
F	-3.604879	1.902503	2.077636
F	0.525716	1.969857	-0.610557
F	4.199495	-0.898850	-0.414165
O	1.896351	-1.888377	1.214110
O	1.560032	-0.297583	3.148350
O	-2.402783	-1.571432	-1.813228
N	-1.859438	-0.463005	0.055875
N	2.322694	0.568542	0.943584
N	-0.633745	-0.979838	0.149347
N	-1.011508	0.488437	1.839328
N	-3.940875	-0.133560	-0.876678
C	-0.201956	-0.367767	1.219327
C	-2.078317	0.418565	1.074701
C	2.352231	0.527606	-0.466352
C	-2.796343	-0.717856	-0.910788
C	-3.338816	1.041801	1.101782
C	1.445219	1.237916	-1.245403
C	3.308418	-0.225209	-1.136218
C	-4.223167	0.741138	0.122243
C	1.466945	1.212182	-2.622203
C	3.360879	-0.286566	-2.513446
C	2.433969	0.438261	-3.247609
C	-3.287957	-1.844365	-2.907384
H	2.230287	1.487817	1.370701
H	-5.202064	1.202069	0.100430
H	0.743409	1.780289	-3.190676
H	4.118816	-0.883527	-3.001885
H	2.465348	0.399653	-4.327462
H	-2.759181	-2.553678	-3.535612
H	-3.496015	-0.937263	-3.472235
H	-4.218899	-2.286558	-2.557224

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	1.445393
S1	O5	1.445720
S1	N9	1.652830
S1	C13	1.774400
F2	C17	1.328115
F3	C18	1.335759
F4	C19	1.330102
O7	C16	1.303027
O7	C24	1.433598
N8	N10	1.333483
N8	C16	1.370101
N8	C14	1.364947
N9	C15	1.410839
N9	H25	1.017858
N10	C13	1.306112
N11	C13	1.331488
N11	C14	1.314389
N12	C20	1.357435
N12	C16	1.285503
C14	C17	1.406419
C15	C18	1.390731
C15	C19	1.389152
C17	C20	1.353503
C18	C21	1.377212
C19	C22	1.379592
C20	H26	1.082207
C21	C23	1.387524
C21	H27	1.081393
C22	H28	1.081390
C22	C23	1.386914
C23	H29	1.080998
C24	H30	1.085080
C24	H31	1.088659
C24	H32	1.088485

Solvation input


CPCM Dielectric	-0.04746007Eh
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	-1659.35695431	Eh
Nuclear Repulsion	2400.16346784	Eh
Electronic Energy	-4059.52042215	Eh
One Electron Energy	-7051.91871159	Eh
Two Electron Energy	2992.39828944	Eh
Potential Energy	-3313.24377970	Eh
Kinetic Energy	1653.88682539	Eh
Virial Ratio	2.00330744
Dispersion correction	-0.016680497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68563	4.33560	-2.35003
y	-4.39578	5.70056	1.30478
z	-18.29182	14.08020	-4.21162
μ [Debye]			12.69954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35695431	Eh
Final Single Point Energy	-1659.37363481
CPCM Dielectric	-0.04746007	Eh
Nuclear Repulsion	2400.16346784	Eh
Dispersion correction	-0.016680497	Eh

Report data

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