fomesafen_CONF23_gas

Title:	fomesafen_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363526
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_CONF23_gas
Cl	-1.401910	0.106081	-2.488869
S	2.801099	2.271595	-0.285367
F	-6.002008	0.045700	1.813077
F	-4.922252	1.841760	1.316295
F	-6.156297	0.891137	-0.163745
O	-0.848816	-2.299404	-0.890573
O	1.909719	0.317918	2.922728
O	3.450323	3.542095	-0.075997
O	3.443745	1.180744	-0.977301
O	4.534948	-0.215809	1.448830
O	5.224867	-1.818683	0.209743
N	2.351630	1.772622	1.264469
N	4.358232	-1.121531	0.670380
C	1.955747	-0.603101	0.752209
C	0.397266	-1.946794	-0.489445
C	2.987026	-1.395073	0.273975
C	0.652293	-0.890709	0.376658
C	2.120926	0.502900	1.756710
C	-1.919989	-1.582550	-0.456598
C	1.439933	-2.722958	-0.979370
C	2.733387	-2.445953	-0.592468
C	-4.138688	-0.159336	0.394004
C	-2.307979	-0.426079	-1.128067
C	-2.646991	-2.021141	0.634814
C	-3.416350	0.283358	-0.707416
C	-3.759427	-1.313314	1.060634
C	1.225904	2.559318	-1.064226
C	-5.315267	0.653283	0.846306
H	-0.156828	-0.296511	0.782435
H	1.229880	-3.539848	-1.655747
H	3.549348	-3.045549	-0.967471
H	2.485868	2.485282	1.973504
H	-2.340502	-2.923919	1.145841
H	-3.706775	1.176828	-1.243983
H	-4.316132	-1.670483	1.914642
H	0.660919	3.286617	-0.486340
H	1.422242	2.954484	-2.059758
H	0.678412	1.623648	-1.147495

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	1.719284
S2	O8	1.442046
S2	O9	1.442818
S2	C27	1.780631
S2	N12	1.689079
F3	C28	1.332448
F4	C28	1.337097
F5	C28	1.335705
O6	C15	1.355713
O6	C19	1.360009
O7	C18	1.199343
O10	N13	1.207288
O11	N13	1.203854
N12	H32	1.014216
N12	C18	1.381202
N13	C16	1.453330
C14	C16	1.385447
C14	C18	1.503178
C14	C17	1.386632
C15	C17	1.389420
C15	C20	1.389105
C16	C21	1.385426
C17	H29	1.082776
C19	C23	1.392419
C19	C24	1.382778
C20	C21	1.378205
C20	H30	1.081165
C21	H31	1.079785
C22	C28	1.499755
C22	C25	1.389560
C22	C26	1.385604
C23	C25	1.381570
C24	H33	1.081708
C24	C26	1.385589
C25	H34	1.081915
C26	H35	1.080194
C27	H38	1.087272
C27	H37	1.088939
C27	H36	1.087255

Total SCF energy

	Value	Units
Total Energy	-2296.48545055	Eh
Nuclear Repulsion	3140.92707095	Eh
Electronic Energy	-5437.41252150	Eh
One Electron Energy	-9406.64336321	Eh
Two Electron Energy	3969.23084171	Eh
Potential Energy	-4586.22997220	Eh
Kinetic Energy	2289.74452165	Eh
Virial Ratio	2.00294397
Dispersion correction	-0.023856495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79634	-20.32322	-2.52688
y	-2.86246	2.20313	-0.65933
z	-1.40657	0.48215	-0.92442
μ [Debye]			7.04148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48545055	Eh
Final Single Point Energy	-2296.50930704
Nuclear Repulsion	3140.92707095	Eh
Dispersion correction	-0.023856495	Eh

Report data

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