florasulam_CONF36_octanol

Title:	florasulam_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430367
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_CONF36_octanol
S	1.069113	1.450790	1.177455
F	-2.707161	-2.772370	2.035201
F	4.452510	1.003161	0.410811
F	0.647132	-0.551171	-1.799301
O	1.833356	0.640960	2.096623
O	0.732106	2.829961	1.447059
O	-3.489006	1.097521	-1.582349
N	-2.262653	0.157483	0.039974
N	1.849238	1.426538	-0.270598
N	-1.288531	1.065815	-0.009251
N	-0.808329	-0.525048	1.528621
N	-4.237267	-0.841977	-0.592502
C	-0.465351	0.594889	0.890782
C	-1.972089	-0.797948	0.973454
C	2.526037	0.261180	-0.677649
C	-3.390802	0.114478	-0.733366
C	-2.921922	-1.826516	1.128230
C	3.854499	0.065339	-0.318223
C	1.924008	-0.724781	-1.450719
C	-4.018567	-1.809218	0.332642
C	4.562411	-1.054700	-0.701063
C	2.598912	-1.852843	-1.865765
C	3.922449	-2.007485	-1.479673
C	-4.616901	1.103812	-2.465904
H	1.449011	2.026770	-0.986328
H	-4.769434	-2.585577	0.411354
H	5.594829	-1.175709	-0.401886
H	2.099966	-2.595364	-2.473534
H	4.466045	-2.888544	-1.792149
H	-5.550319	1.177580	-1.909306
H	-4.627864	0.211196	-3.089981
H	-4.490387	1.984609	-3.087767

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	1.443870
S1	O6	1.445120
S1	N9	1.645005
S1	C13	1.780261
F2	C17	1.327915
F3	C18	1.329894
F4	C19	1.334939
O7	C24	1.432779
O7	C16	1.302609
N8	N10	1.332818
N8	C14	1.366990
N8	C16	1.368439
N9	C15	1.407767
N9	H25	1.016233
N10	C13	1.307462
N11	C14	1.317961
N11	C13	1.333691
N12	C20	1.356199
N12	C16	1.284972
C14	C17	1.408577
C15	C18	1.390091
C15	C19	1.390034
C17	C20	1.354950
C18	C21	1.379200
C19	C22	1.378507
C20	H26	1.082927
C21	C23	1.386933
C21	H27	1.081682
C22	C23	1.387347
C22	H28	1.081512
C23	H29	1.081389
C24	H30	1.089271
C24	H32	1.085598
C24	H31	1.089200

Solvation input


CPCM Dielectric	-0.03943898Eh
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	-1659.35351920	Eh
Nuclear Repulsion	2358.00784501	Eh
Electronic Energy	-4017.36136421	Eh
One Electron Energy	-6967.75239533	Eh
Two Electron Energy	2950.39103112	Eh
Potential Energy	-3313.20388302	Eh
Kinetic Energy	1653.85036382	Eh
Virial Ratio	2.00332748
Dispersion correction	-0.015715483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61526	5.72869	-1.88656
y	-1.34939	-0.31736	-1.66676
z	-13.12260	9.49547	-3.62713
μ [Debye]			11.22235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.3535192	Eh
Final Single Point Energy	-1659.36923468
CPCM Dielectric	-0.03943898	Eh
Nuclear Repulsion	2358.00784501	Eh
Dispersion correction	-0.015715483	Eh

Report data

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