flumetsulam_CONF19_octanol

Title:	flumetsulam_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF19_octanol
S	-0.642683	-1.728487	0.059024
F	-4.008714	-1.390932	-0.188847
F	-0.947015	1.799927	1.311826
O	-0.320149	-2.960353	0.745473
O	-1.219570	-1.720350	-1.265838
N	2.504674	0.249303	0.552467
N	-1.637511	-0.879869	1.049993
N	1.361670	-0.234163	1.032198
N	1.572406	-0.737723	-1.165298
N	3.706281	0.307786	-1.484591
C	0.868333	-0.800769	-0.041199
C	2.638657	-0.056540	-0.778477
C	-2.438794	0.166311	0.560026
C	3.444066	0.956368	1.220221
C	4.642390	0.982079	-0.861628
C	4.536407	1.333743	0.514342
C	-3.649246	-0.115562	-0.064895
C	-2.096202	1.506243	0.703178
C	-4.483318	0.875775	-0.537656
C	-2.908101	2.527649	0.256548
C	5.855480	1.388479	-1.623598
C	-4.101318	2.198516	-0.368752
H	-1.399027	-0.895621	2.037308
H	3.264524	1.169924	2.263867
H	5.320389	1.897773	0.997810
H	-5.417846	0.618400	-1.017712
H	-2.610389	3.558613	0.393132
H	5.963239	2.474577	-1.621758
H	5.807800	1.042209	-2.653133
H	6.753237	0.980385	-1.155971
H	-4.746623	2.988052	-0.728837

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	O4	1.446629
S1	N7	1.640687
S1	O5	1.445034
S1	C11	1.775915
F2	C17	1.330846
F3	C18	1.333167
N6	C14	1.352144
N6	N8	1.330541
N6	C12	1.372189
N7	H23	1.015832
N7	C13	1.405921
N8	C11	1.310193
N9	C11	1.327890
N9	C12	1.323077
N10	C12	1.330846
N10	C15	1.311127
C13	C17	1.391105
C13	C18	1.390424
C14	C16	1.354210
C14	H24	1.080296
C15	C16	1.424147
C15	C21	1.489076
C16	H25	1.080046
C17	C19	1.379104
C18	C20	1.379104
C19	H26	1.081683
C19	C22	1.387118
C20	H27	1.081746
C20	C22	1.386757
C21	H30	1.091413
C21	H28	1.091432
C21	H29	1.087253
C22	H31	1.081410

Solvation input


CPCM Dielectric	-0.04611601Eh
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	-1484.88736019	Eh
Nuclear Repulsion	2005.50831771	Eh
Electronic Energy	-3490.39567790	Eh
One Electron Energy	-6022.78941236	Eh
Two Electron Energy	2532.39373446	Eh
Potential Energy	-2964.77521417	Eh
Kinetic Energy	1479.88785398	Eh
Virial Ratio	2.00337830
Dispersion correction	-0.014182785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63146	-14.62766	2.00379
y	12.47311	-8.20237	4.27074
z	-2.46209	4.67583	2.21374
μ [Debye]			13.24544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88736019	Eh
Final Single Point Energy	-1484.90154298
CPCM Dielectric	-0.04611601	Eh
Nuclear Repulsion	2005.50831771	Eh
Dispersion correction	-0.014182785	Eh

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