fomesafen_CONF2_gas

Title:	fomesafen_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363529
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF2_gas
Cl	-2.718212	-3.480807	0.764473
S	2.073208	2.650287	-0.282660
F	-6.144756	0.409792	-0.057540
F	-4.950582	1.713430	1.163660
F	-5.084285	2.054253	-0.956613
O	-0.519732	-2.255020	-0.630509
O	3.056124	0.387928	2.692651
O	1.576153	1.633146	-1.181205
O	1.310941	3.837302	0.019276
O	5.010473	0.347524	0.423854
O	5.629161	-1.595091	-0.228833
N	2.362932	1.941468	1.221228
N	4.786123	-0.787486	0.059882
C	2.411492	-0.436378	0.580302
C	0.752962	-1.863957	-0.403600
C	3.396205	-1.181201	-0.051273
C	1.086710	-0.800839	0.424032
C	2.696321	0.645830	1.578587
C	-1.564431	-1.397150	-0.488299
C	1.748121	-2.613662	-1.022905
C	3.071027	-2.278102	-0.835807
C	-3.807150	0.218046	-0.229332
C	-2.704605	-1.879578	0.145577
C	-1.552733	-0.106727	-0.998448
C	-3.824912	-1.076499	0.268590
C	-2.668386	0.700344	-0.860534
C	3.689174	3.141628	-0.840308
C	-5.002302	1.101967	-0.025016
H	0.318110	-0.239110	0.937669
H	1.476001	-3.449993	-1.651730
H	3.849157	-2.851858	-1.317587
H	2.443289	2.612350	1.977905
H	-0.671620	0.277153	-1.496506
H	-4.701089	-1.475468	0.760549
H	-2.635831	1.704379	-1.259316
H	3.559167	3.631618	-1.803968
H	4.121769	3.841075	-0.129232
H	4.325606	2.268460	-0.943995

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.716727
S2	N12	1.687615
S2	C27	1.778689
S2	O8	1.445345
S2	O9	1.442644
F3	C28	1.336176
F4	C28	1.337727
F5	C28	1.334707
O6	C15	1.350618
O6	C19	1.359250
O7	C18	1.198795
O10	N13	1.212871
O11	N13	1.202620
N12	C18	1.384750
N12	H32	1.014446
N13	C16	1.448875
C14	C18	1.499625
C14	C16	1.386834
C14	C17	1.382859
C15	C17	1.388014
C15	C20	1.391380
C16	C21	1.387237
C17	H29	1.081715
C19	C24	1.387653
C19	C23	1.390875
C20	H30	1.081166
C20	C21	1.377565
C21	H31	1.080182
C22	C28	1.500483
C22	C26	1.388456
C22	C25	1.387115
C23	C25	1.383892
C24	H33	1.082491
C24	C26	1.383859
C25	H34	1.081150
C26	H35	1.080821
C27	H38	1.085458
C27	H36	1.088868
C27	H37	1.087195

Total SCF energy

	Value	Units
Total Energy	-2296.48900694	Eh
Nuclear Repulsion	3096.78417004	Eh
Electronic Energy	-5393.27317698	Eh
One Electron Energy	-9318.92882997	Eh
Two Electron Energy	3925.65565299	Eh
Potential Energy	-4586.21117678	Eh
Kinetic Energy	2289.72216983	Eh
Virial Ratio	2.00295531
Dispersion correction	-0.022940928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.13621	-29.74474	0.39146
y	6.60698	-6.51254	0.09444
z	-5.97657	4.94059	-1.03598
μ [Debye]			2.82519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48900694	Eh
Final Single Point Energy	-2296.51194787
Nuclear Repulsion	3096.78417004	Eh
Dispersion correction	-0.022940928	Eh

Report data

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