florasulam_CONF21_octanol

Title:	florasulam_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430378
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_CONF21_octanol
S	1.219680	1.215265	1.611132
F	-3.572745	-1.747038	2.418492
F	4.033502	1.507664	-0.379623
F	0.934931	-1.973273	-0.135051
O	1.220925	1.245199	3.054264
O	1.479746	2.386268	0.807144
O	-2.361212	0.460242	-2.307222
N	-1.884081	0.065466	-0.152786
N	2.298523	0.046151	1.158568
N	-0.740964	0.754752	-0.151059
N	-1.128251	-0.147990	1.891024
N	-3.814452	-0.807072	-1.051841
C	-0.354270	0.583256	1.087410
C	-2.114802	-0.471450	1.082850
C	2.457785	-0.208010	-0.218314
C	-2.742319	-0.115419	-1.203170
C	-3.299675	-1.216063	1.232656
C	3.323016	0.562076	-0.986184
C	1.755452	-1.216153	-0.869747
C	-4.105547	-1.357127	0.153158
C	3.469055	0.365296	-2.343801
C	1.884636	-1.456409	-2.219610
C	2.742399	-0.647355	-2.951091
C	-3.202011	0.312577	-3.456916
H	2.312618	-0.757565	1.782167
H	-5.024688	-1.925863	0.218149
H	4.145486	0.988402	-2.913225
H	1.322816	-2.252058	-2.689536
H	2.848659	-0.811629	-4.014432
H	-2.710662	0.870713	-4.247253
H	-4.191883	0.727536	-3.274154
H	-3.288969	-0.734070	-3.745237

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	1.653948
S1	O5	1.443443
S1	O6	1.444050
S1	C13	1.775117
F2	C17	1.327670
F3	C18	1.329227
F4	C19	1.336512
O7	C16	1.302136
O7	C24	1.431972
N8	C16	1.368429
N8	N10	1.334854
N8	C14	1.366860
N9	H25	1.017366
N9	C15	1.409172
N10	C13	1.308720
N11	C14	1.315695
N11	C13	1.334003
N12	C16	1.284817
N12	C20	1.356215
C14	C17	1.407414
C15	C19	1.390679
C15	C18	1.389706
C17	C20	1.354491
C18	C21	1.379556
C19	C22	1.377150
C20	H26	1.082823
C21	H27	1.081695
C21	C23	1.386468
C22	C23	1.387584
C22	H28	1.081448
C23	H29	1.081190
C24	H30	1.085160
C24	H31	1.088779
C24	H32	1.089110

Solvation input


CPCM Dielectric	-0.04002253Eh
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	-1659.35442700	Eh
Nuclear Repulsion	2399.02515634	Eh
Electronic Energy	-4058.37958335	Eh
One Electron Energy	-7049.60029623	Eh
Two Electron Energy	2991.22071289	Eh
Potential Energy	-3313.22301576	Eh
Kinetic Energy	1653.86858876	Eh
Virial Ratio	2.00331697
Dispersion correction	-0.016685022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52786	3.87787	-1.64999
y	-1.56276	-0.87765	-2.44041
z	-19.34766	15.62623	-3.72143
μ [Debye]			12.06407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.354427	Eh
Final Single Point Energy	-1659.37111202
CPCM Dielectric	-0.04002253	Eh
Nuclear Repulsion	2399.02515634	Eh
Dispersion correction	-0.016685022	Eh

Report data

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