florasulam_CONF14_octanol

Title:	florasulam_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430383
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_CONF14_octanol
S	1.019957	1.214475	1.302457
F	-2.852628	-2.913906	1.728241
F	4.260413	1.514651	0.312014
F	1.397430	-2.094681	-0.431113
O	0.898860	1.530886	2.707792
O	1.305902	2.218977	0.304678
O	-3.697615	1.439898	-1.274497
N	-2.388306	0.218642	0.075087
N	2.146003	0.032478	1.180211
N	-1.360669	1.072960	0.058263
N	-0.895569	-0.707123	1.379888
N	-4.493566	-0.553477	-0.445906
C	-0.522117	0.460265	0.849925
C	-2.098265	-0.855111	0.870537
C	2.790984	-0.264260	-0.032667
C	-3.588468	0.350966	-0.568267
C	-3.095123	-1.843273	0.979943
C	3.876319	0.496605	-0.453381
C	2.425863	-1.344632	-0.827451
C	-4.260709	-1.649821	0.318348
C	4.564727	0.217855	-1.615430
C	3.098354	-1.668163	-1.987287
C	4.166464	-0.872735	-2.374677
C	-4.931147	1.663325	-1.966330
H	2.116842	-0.676703	1.906551
H	-5.061030	-2.376566	0.381585
H	5.402668	0.833248	-1.913917
H	2.791722	-2.523432	-2.574356
H	4.702769	-1.111200	-3.283041
H	-5.123448	0.873242	-2.691255
H	-4.805704	2.610557	-2.482077
H	-5.764093	1.733755	-1.267762

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	1.445596
S1	O6	1.444421
S1	N9	1.637083
S1	C13	1.775277
F2	C17	1.328536
F3	C18	1.330329
F4	C19	1.333166
O7	C16	1.302477
O7	C24	1.431836
N8	C16	1.368138
N8	C14	1.367410
N8	N10	1.336480
N9	C15	1.405392
N9	H25	1.015558
N10	C13	1.305869
N11	C14	1.314464
N11	C13	1.335336
N12	C16	1.285376
N12	C20	1.356568
C14	C17	1.407892
C15	C18	1.390636
C15	C19	1.390035
C17	C20	1.354150
C18	C21	1.379117
C19	C22	1.379179
C20	H26	1.082899
C21	H27	1.081641
C21	C23	1.387248
C22	C23	1.386952
C22	H28	1.081739
C23	H29	1.081487
C24	H31	1.085808
C24	H30	1.089370
C24	H32	1.089384

Solvation input


CPCM Dielectric	-0.03846036Eh
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	-1659.35480090	Eh
Nuclear Repulsion	2329.16293859	Eh
Electronic Energy	-3988.51773949	Eh
One Electron Energy	-6910.27766823	Eh
Two Electron Energy	2921.75992874	Eh
Potential Energy	-3313.20802291	Eh
Kinetic Energy	1653.85322201	Eh
Virial Ratio	2.00332652
Dispersion correction	-0.015048817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90916	6.42958	-1.47958
y	2.78674	-4.87445	-2.08772
z	-13.17986	10.71901	-2.46085
μ [Debye]			9.02374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.3548009	Eh
Final Single Point Energy	-1659.36984972
CPCM Dielectric	-0.03846036	Eh
Nuclear Repulsion	2329.16293859	Eh
Dispersion correction	-0.015048817	Eh

Report data

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