florasulam_CONF15_octanol

Title:	florasulam_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430382
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_CONF15_octanol
S	0.905263	1.734786	0.832220
F	-2.277692	-2.742554	2.334960
F	1.703400	-1.945446	0.534890
F	3.945923	1.974676	-0.649914
O	0.732248	2.452149	2.074513
O	1.058840	2.421780	-0.428227
O	-3.854810	0.722908	-1.432442
N	-2.339967	0.010207	0.058483
N	2.189862	0.735427	1.043200
N	-1.452882	0.975283	-0.196874
N	-0.699525	-0.382634	1.451378
N	-4.319399	-1.142348	-0.167533
C	-0.514703	0.678186	0.662402
C	-1.874509	-0.812181	1.046775
C	2.772482	0.049582	-0.039237
C	-3.563555	-0.167214	-0.527132
C	-2.703731	-1.891369	1.407744
C	2.537593	-1.300078	-0.279371
C	3.670683	0.694582	-0.883153
C	-3.901064	-2.011666	0.786314
C	3.145341	-1.985584	-1.310023
C	4.284323	0.049827	-1.936750
C	4.014815	-1.295172	-2.140226
C	-5.138967	0.636649	-2.060540
H	2.252754	0.312386	1.965007
H	-4.577904	-2.819068	1.036208
H	2.940068	-3.037294	-1.458281
H	4.971206	0.587622	-2.576057
H	4.494850	-1.815925	-2.957306
H	-5.253979	-0.306596	-2.592901
H	-5.171401	1.461463	-2.765963
H	-5.939172	0.747698	-1.329783

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	1.444935
S1	O6	1.443701
S1	N9	1.641166
S1	C13	1.778073
F2	C17	1.328817
F3	C18	1.332441
F4	C19	1.329962
O7	C16	1.302587
O7	C24	1.432134
N8	C16	1.368061
N8	N10	1.335477
N8	C14	1.367368
N9	H25	1.016193
N9	C15	1.407657
N10	C13	1.306446
N11	C14	1.314839
N11	C13	1.334909
N12	C16	1.285106
N12	C20	1.356666
C14	C17	1.408032
C15	C18	1.390834
C15	C19	1.391037
C17	C20	1.354346
C18	C21	1.378956
C19	C22	1.379250
C20	H26	1.082801
C21	C23	1.386323
C21	H27	1.081763
C22	H28	1.081548
C22	C23	1.386744
C23	H29	1.081313
C24	H32	1.089342
C24	H31	1.085814
C24	H30	1.089196

Solvation input


CPCM Dielectric	-0.03836051Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1659.35405317	Eh
Nuclear Repulsion	2338.76362235	Eh
Electronic Energy	-3998.11767552	Eh
One Electron Energy	-6929.42786806	Eh
Two Electron Energy	2931.31019254	Eh
Potential Energy	-3313.21120694	Eh
Kinetic Energy	1653.85715377	Eh
Virial Ratio	2.00332368
Dispersion correction	-0.015209367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02923	7.67251	-1.35672
y	-2.06238	-0.88455	-2.94693
z	-12.46727	10.88532	-1.58195
μ [Debye]			9.17433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35405317	Eh
Final Single Point Energy	-1659.36926254
CPCM Dielectric	-0.03836051	Eh
Nuclear Repulsion	2338.76362235	Eh
Dispersion correction	-0.015209367	Eh

Report data

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