flumetsulam_CONF15_water

Title:	flumetsulam_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430302
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_CONF15_water
S	-0.790208	-1.830007	-0.196637
F	-0.677699	1.671383	-1.180848
F	-4.104206	-1.000343	0.523673
O	-1.257819	-1.946121	1.167074
O	-0.600862	-2.993698	-1.036807
N	2.463489	-0.096302	-0.800345
N	-1.835590	-0.837337	-0.995448
N	1.374863	-0.698634	-1.265255
N	1.333570	-0.626669	1.003073
N	3.435659	0.468120	1.281515
C	0.764628	-0.972850	-0.140435
C	2.444240	-0.061006	0.566664
C	-2.362674	0.294338	-0.340396
C	3.483634	0.440431	-1.511322
C	4.447397	0.980260	0.621112
C	4.495666	0.991095	-0.801438
C	-1.790286	1.556267	-0.453292
C	-3.524093	0.192644	0.416475
C	-2.334514	2.673930	0.142315
C	-4.094967	1.282768	1.039729
C	5.582152	1.564611	1.385586
C	-3.491044	2.522570	0.893056
H	-1.646664	-0.745102	-1.990998
H	3.426388	0.395531	-2.588710
H	5.335586	1.432400	-1.316838
H	-1.862849	3.639694	0.022426
H	-5.000538	1.165220	1.618958
H	6.515309	1.068593	1.114507
H	5.431813	1.468249	2.457441
H	5.702977	2.620701	1.139846
H	-3.930967	3.387101	1.370314

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	1.447727
S1	O4	1.446323
S1	N7	1.648125
S1	C11	1.776342
F2	C17	1.334331
F3	C18	1.330880
N6	C12	1.367600
N6	N8	1.328176
N6	C14	1.354351
N7	H23	1.017507
N7	C13	1.409822
N8	C11	1.308740
N9	C12	1.320612
N9	C11	1.323309
N10	C15	1.312263
N10	C12	1.331878
C13	C18	1.389996
C13	C17	1.390266
C14	H24	1.079842
C14	C16	1.353283
C15	C16	1.423410
C15	C21	1.487802
C16	H25	1.079747
C17	C19	1.378442
C18	C20	1.379389
C19	C22	1.387113
C19	H26	1.081453
C20	H27	1.081380
C20	C22	1.386847
C21	H28	1.091009
C21	H30	1.091015
C21	H29	1.086628
C22	H31	1.081074

Solvation input


CPCM Dielectric	-0.05542317Eh
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	-1484.89040706	Eh
Nuclear Repulsion	2023.55324138	Eh
Electronic Energy	-3508.44364845	Eh
One Electron Energy	-6058.94686997	Eh
Two Electron Energy	2550.50322152	Eh
Potential Energy	-2964.82372270	Eh
Kinetic Energy	1479.93331563	Eh
Virial Ratio	2.00334954
Dispersion correction	-0.014605515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43830	-14.79225	2.64605
y	12.84334	-8.46615	4.37719
z	2.40565	-4.51859	-2.11294
μ [Debye]			14.06647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89040706	Eh
Final Single Point Energy	-1484.90501258
CPCM Dielectric	-0.05542317	Eh
Nuclear Repulsion	2023.55324138	Eh
Dispersion correction	-0.014605515	Eh

Report data

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