florasulam_CONF34_octanol

Title:	florasulam_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430369
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_CONF34_octanol
S	0.988293	1.913566	0.712816
F	-1.834537	-2.924212	1.761507
F	0.705512	-0.590508	-1.870158
F	4.398515	1.030892	0.487622
O	1.693202	1.491874	1.900003
O	0.536649	3.270826	0.508951
O	-3.834514	0.885041	-1.430622
N	-2.218221	0.119595	-0.073524
N	1.924885	1.533674	-0.591088
N	-1.437701	1.196056	-0.186101
N	-0.475113	-0.344496	1.167338
N	-4.078530	-1.182055	-0.453551
C	-0.431032	0.850668	0.573636
C	-1.634200	-0.805956	0.747441
C	2.524134	0.260884	-0.677644
C	-3.433763	-0.091218	-0.666451
C	-2.356427	-1.993919	0.969625
C	1.911581	-0.801342	-1.335045
C	3.781856	0.027984	-0.131941
C	-3.557614	-2.134219	0.359851
C	2.503695	-2.038712	-1.461814
C	4.405620	-1.199298	-0.228095
C	3.756892	-2.226138	-0.897421
C	-5.094948	0.732156	-2.093916
H	1.610794	1.958605	-1.460323
H	-4.151431	-3.028453	0.502340
H	1.995353	-2.836523	-1.986402
H	5.385729	-1.346025	0.205344
H	4.237627	-3.191044	-0.983227
H	-5.906712	0.631044	-1.374627
H	-5.084521	-0.128608	-2.761579
H	-5.229527	1.641591	-2.671834

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	O6	1.444887
S1	O5	1.443653
S1	N9	1.649754
S1	C13	1.778653
F2	C17	1.328492
F3	C18	1.336188
F4	C19	1.330395
O7	C16	1.302935
O7	C24	1.432490
N8	C16	1.368776
N8	N10	1.334411
N8	C14	1.368104
N9	C15	1.409463
N9	H25	1.017246
N10	C13	1.307622
N11	C14	1.316336
N11	C13	1.335231
N12	C16	1.284903
N12	C20	1.356316
C14	C17	1.407918
C15	C19	1.390647
C15	C18	1.391302
C17	C20	1.354385
C18	C21	1.377590
C19	C22	1.380054
C20	H26	1.082856
C21	H27	1.081715
C21	C23	1.387145
C22	H28	1.081671
C22	C23	1.386811
C23	H29	1.081440
C24	H30	1.089294
C24	H32	1.085897
C24	H31	1.089402

Solvation input


CPCM Dielectric	-0.03995690Eh
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	-1659.35480727	Eh
Nuclear Repulsion	2373.65358250	Eh
Electronic Energy	-4033.00838976	Eh
One Electron Energy	-6999.09818903	Eh
Two Electron Energy	2966.08979926	Eh
Potential Energy	-3313.18244391	Eh
Kinetic Energy	1653.82763664	Eh
Virial Ratio	2.00334205
Dispersion correction	-0.016132641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83635	7.94514	-1.89121
y	-3.62051	0.98694	-2.63357
z	-9.90575	7.08090	-2.82485
μ [Debye]			10.93036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35480727	Eh
Final Single Point Energy	-1659.37093991
CPCM Dielectric	-0.0399569	Eh
Nuclear Repulsion	2373.6535825	Eh
Dispersion correction	-0.016132641	Eh

Report data

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