flumetsulam_CONF10_water

Title:	flumetsulam_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430307
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_CONF10_water
S	-0.845271	-1.980057	-0.244849
F	-0.366995	1.031890	1.655379
F	-4.092981	-0.685634	-0.569759
O	-0.554523	-3.278501	0.321575
O	-1.468967	-1.840076	-1.542813
N	1.955734	0.422638	-0.792457
N	-1.801766	-1.186807	0.850241
N	0.764589	-0.055658	-1.139767
N	1.648394	-1.274825	0.561038
N	3.679501	-0.038305	0.761459
C	0.660405	-1.048158	-0.291732
C	2.487474	-0.310906	0.231931
C	-2.201570	0.128743	0.532860
C	2.607923	1.484594	-1.323691
C	4.335632	0.985197	0.268204
C	3.815983	1.781158	-0.791974
C	-1.470586	1.242694	0.932136
C	-3.355346	0.360591	-0.205903
C	-1.842153	2.529402	0.610627
C	-3.757355	1.631898	-0.560256
C	5.664002	1.331573	0.841775
C	-2.990175	2.710954	-0.147163
H	-1.534442	-1.358345	1.817035
H	2.125548	2.021462	-2.126811
H	4.380623	2.619144	-1.172688
H	-1.244399	3.368689	0.938853
H	-4.657508	1.774750	-1.142284
H	5.984099	0.598731	1.577673
H	5.621005	2.311745	1.320356
H	6.415578	1.397280	0.054367
H	-3.293812	3.712443	-0.418214

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	1.446142
S1	O5	1.446825
S1	N7	1.656306
S1	C11	1.771354
F2	C17	1.336201
F3	C18	1.330821
N6	C12	1.367554
N6	N8	1.329743
N6	C14	1.354736
N7	H23	1.017634
N7	C13	1.411115
N8	C11	1.309608
N9	C12	1.319662
N9	C11	1.324657
N10	C15	1.312008
N10	C12	1.332531
C13	C18	1.389505
C13	C17	1.390915
C14	C16	1.352805
C14	H24	1.079775
C15	C16	1.423926
C15	C21	1.487793
C16	H25	1.079806
C17	C19	1.377333
C18	C20	1.379637
C19	C22	1.387502
C19	H26	1.081409
C20	C22	1.386929
C20	H27	1.081406
C21	H30	1.090502
C21	H29	1.091616
C21	H28	1.086768
C22	H31	1.081039

Solvation input


CPCM Dielectric	-0.05555405Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1484.89142252	Eh
Nuclear Repulsion	2055.96767918	Eh
Electronic Energy	-3540.85910170	Eh
One Electron Energy	-6123.51240141	Eh
Two Electron Energy	2582.65329971	Eh
Potential Energy	-2964.82401089	Eh
Kinetic Energy	1479.93258837	Eh
Virial Ratio	2.00335072
Dispersion correction	-0.015578045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.00953	-14.89263	2.11690
y	15.03791	-9.50103	5.53688
z	-0.19165	0.13872	-0.05293
μ [Debye]			15.06777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89142252	Eh
Final Single Point Energy	-1484.90700057
CPCM Dielectric	-0.05555405	Eh
Nuclear Repulsion	2055.96767918	Eh
Dispersion correction	-0.015578045	Eh

Report data

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