fomesafen_CONF24_gas

Title:	fomesafen_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363525
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_CONF24_gas
Cl	-1.383998	0.262344	-2.543074
S	2.773683	2.298773	-0.042045
F	-4.907113	1.848246	1.277882
F	-6.163419	0.887709	-0.177479
F	-5.953288	0.036056	1.790514
O	-0.838912	-2.220574	-1.070649
O	1.838150	0.080345	2.978907
O	3.277895	3.613705	0.272583
O	3.556791	1.321377	-0.757782
O	4.499159	-0.373471	1.551209
O	5.223237	-1.806136	0.135042
N	2.309523	1.667087	1.454804
N	4.343883	-1.176987	0.664049
C	1.940762	-0.662460	0.743564
C	0.401928	-1.904019	-0.625649
C	2.980627	-1.410508	0.216337
C	0.643522	-0.921620	0.326213
C	2.078985	0.359867	1.837807
C	-1.910582	-1.526254	-0.601188
C	1.453546	-2.637363	-1.161051
C	2.740816	-2.390116	-0.734732
C	-4.120108	-0.136685	0.324870
C	-2.292656	-0.334821	-1.211668
C	-2.638359	-2.016401	0.467200
C	-3.396957	0.357549	-0.753938
C	-3.746108	-1.325063	0.930898
C	1.222228	2.478291	-0.894964
C	-5.296158	0.656984	0.811585
H	-0.172193	-0.362887	0.767242
H	1.254977	-3.399161	-1.902290
H	3.562879	-2.958908	-1.143183
H	2.403954	2.326496	2.219444
H	-2.335096	-2.944703	0.932259
H	-3.682279	1.279256	-1.243391
H	-4.303230	-1.721400	1.767089
H	0.559564	3.117839	-0.318000
H	1.438283	2.943439	-1.855641
H	0.771914	1.503124	-1.060221

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	1.718984
S2	O8	1.443006
S2	O9	1.442512
S2	C27	1.779525
S2	N12	1.689683
F3	C28	1.337122
F4	C28	1.335524
F5	C28	1.332544
O6	C15	1.355698
O6	C19	1.360496
O7	C18	1.199268
O10	N13	1.206980
O11	N13	1.203719
N12	H32	1.014106
N12	C18	1.381544
N13	C16	1.453769
C14	C16	1.385230
C14	C18	1.503870
C14	C17	1.387147
C15	C17	1.389070
C15	C20	1.389370
C16	C21	1.386244
C17	H29	1.082626
C19	C23	1.392185
C19	C24	1.382518
C20	C21	1.378384
C20	H30	1.081296
C21	H31	1.079882
C22	C28	1.499965
C22	C25	1.389619
C22	C26	1.385420
C23	C25	1.381439
C24	H33	1.081662
C24	C26	1.385667
C25	H34	1.081904
C26	H35	1.080131
C27	H38	1.086758
C27	H37	1.089010
C27	H36	1.086753

Total SCF energy

	Value	Units
Total Energy	-2296.48527622	Eh
Nuclear Repulsion	3142.15469758	Eh
Electronic Energy	-5438.63997380	Eh
One Electron Energy	-9408.97672089	Eh
Two Electron Energy	3970.33674709	Eh
Potential Energy	-4586.22382906	Eh
Kinetic Energy	2289.73855284	Eh
Virial Ratio	2.00294650
Dispersion correction	-0.024039333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.73322	-20.24173	-2.50851
y	-3.36188	2.63830	-0.72358
z	-1.38007	0.33786	-1.04221
μ [Debye]			7.14529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48527622	Eh
Final Single Point Energy	-2296.50931556
Nuclear Repulsion	3142.15469758	Eh
Dispersion correction	-0.024039333	Eh

Report data

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