florasulam_CONF1_octanol

Title:	florasulam_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430385
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_CONF1_octanol
S	1.015047	1.196058	1.025060
F	-3.068215	-2.404866	2.618452
F	4.770270	0.013183	1.117504
F	0.952087	-0.758274	-1.437904
O	1.030653	1.729576	2.368454
O	1.262019	2.015761	-0.137940
O	-3.749568	0.983904	-1.472006
N	-2.472538	0.107566	0.150091
N	2.038795	-0.085087	0.985681
N	-1.407347	0.875326	-0.097960
N	-1.006947	-0.495933	1.659102
N	-4.601478	-0.708698	-0.167139
C	-0.586879	0.460696	0.828082
C	-2.222005	-0.719008	1.210532
C	2.838581	-0.363921	-0.130955
C	-3.669849	0.106381	-0.512017
C	-3.260490	-1.592358	1.585359
C	4.224845	-0.312538	-0.056510
C	2.284424	-0.704383	-1.356880
C	-4.411657	-1.559260	0.872668
C	5.032513	-0.599797	-1.136281
C	3.052443	-0.970590	-2.469378
C	4.433141	-0.919503	-2.345926
C	-4.985264	1.074155	-2.188936
H	2.302123	-0.466252	1.888368
H	-5.234238	-2.220431	1.115133
H	6.108774	-0.557775	-1.036394
H	2.579408	-1.219918	-3.409602
H	5.052039	-1.132214	-3.206519
H	-5.812223	1.305044	-1.518499
H	-5.194418	0.150228	-2.726856
H	-4.850392	1.886804	-2.896081

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	N9	1.640409
S1	O5	1.445542
S1	O6	1.444118
S1	C13	1.773619
F2	C17	1.328315
F3	C18	1.334875
F4	C19	1.335886
O7	C24	1.431460
O7	C16	1.303066
N8	N10	1.336270
N8	C14	1.367672
N8	C16	1.368189
N9	H25	1.014629
N9	C15	1.401528
N10	C13	1.304852
N11	C14	1.314284
N11	C13	1.334987
N12	C20	1.356719
N12	C16	1.285001
C14	C17	1.407724
C15	C18	1.389212
C15	C19	1.387767
C17	C20	1.354330
C18	C21	1.378677
C19	C22	1.377814
C20	H26	1.082855
C21	C23	1.387335
C21	H27	1.081703
C22	C23	1.387147
C22	H28	1.081641
C23	H29	1.081157
C24	H30	1.089338
C24	H32	1.085653
C24	H31	1.089378

Solvation input


CPCM Dielectric	-0.03703964Eh
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	-1659.35416951	Eh
Nuclear Repulsion	2324.69636495	Eh
Electronic Energy	-3984.05053446	Eh
One Electron Energy	-6901.44113647	Eh
Two Electron Energy	2917.39060201	Eh
Potential Energy	-3313.22115328	Eh
Kinetic Energy	1653.86698378	Eh
Virial Ratio	2.00331779
Dispersion correction	-0.014902116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06238	5.75555	-1.30683
y	1.17780	-3.21501	-2.03721
z	-13.77585	11.81098	-1.96488
μ [Debye]			7.92404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35416951	Eh
Final Single Point Energy	-1659.36907162
CPCM Dielectric	-0.03703964	Eh
Nuclear Repulsion	2324.69636495	Eh
Dispersion correction	-0.014902116	Eh

Report data

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