florasulam_CONF5_water

Title:	florasulam_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430344
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_CONF5_water
S	0.874493	1.978461	-0.628897
F	-1.912426	-2.824528	-1.815777
F	0.822125	-0.852986	1.578440
F	4.212248	0.948607	-1.081478
O	0.473973	3.281248	-0.146855
O	1.420057	1.786605	-1.953388
O	-3.858384	0.808820	1.603404
N	-2.276223	0.121090	0.171745
N	1.972133	1.387584	0.458204
N	-1.503562	1.198113	0.317003
N	-0.581171	-0.252309	-1.165187
N	-4.098821	-1.233193	0.565881
C	-0.527636	0.899107	-0.496467
C	-1.712290	-0.749834	-0.716226
C	2.489869	0.090406	0.247074
C	-3.468525	-0.136930	0.795994
C	-2.418171	-1.941659	-0.960705
C	1.909680	-1.034347	0.823692
C	3.620768	-0.110657	-0.534750
C	-3.584966	-2.139289	-0.303962
C	2.409976	-2.304363	0.643301
C	4.147153	-1.367427	-0.752069
C	3.533370	-2.458611	-0.156141
C	-5.100522	0.629264	2.295181
H	1.739214	1.621432	1.421312
H	-4.158596	-3.044454	-0.454031
H	1.928391	-3.151956	1.111143
H	5.026228	-1.487444	-1.370198
H	3.937395	-3.448100	-0.317582
H	-5.060716	-0.241023	2.947925
H	-5.926969	0.530611	1.593699
H	-5.231327	1.527187	2.890314

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	O5	1.445695
S1	O6	1.445242
S1	N9	1.654007
S1	C13	1.774404
F2	C17	1.329054
F3	C18	1.336156
F4	C19	1.330714
O7	C16	1.303205
O7	C24	1.433075
N8	C16	1.370345
N8	N10	1.333448
N8	C14	1.365658
N9	C15	1.412550
N9	H25	1.018093
N10	C13	1.305209
N11	C14	1.314735
N11	C13	1.332596
N12	C16	1.285308
N12	C20	1.357086
C14	C17	1.406586
C15	C19	1.389463
C15	C18	1.390747
C17	C20	1.353433
C18	C21	1.376872
C19	C22	1.379775
C20	H26	1.082079
C21	C23	1.387413
C21	H27	1.081302
C22	C23	1.386558
C22	H28	1.081323
C23	H29	1.080920
C24	H31	1.088496
C24	H32	1.085154
C24	H30	1.088604

Solvation input


CPCM Dielectric	-0.04721521Eh
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	-1659.35694056	Eh
Nuclear Repulsion	2384.29884616	Eh
Electronic Energy	-4043.65578673	Eh
One Electron Energy	-7020.39476292	Eh
Two Electron Energy	2976.73897619	Eh
Potential Energy	-3313.23234529	Eh
Kinetic Energy	1653.87540473	Eh
Virial Ratio	2.00331436
Dispersion correction	-0.016376810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88962	7.97607	-1.91355
y	-4.48539	1.26668	-3.21871
z	8.96897	-6.44749	2.52148
μ [Debye]			11.47464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35694056	Eh
Final Single Point Energy	-1659.37331737
CPCM Dielectric	-0.04721521	Eh
Nuclear Repulsion	2384.29884616	Eh
Dispersion correction	-0.016376810	Eh

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