fomesafen_CONF15_gas

Title:	fomesafen_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467280
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF15_gas
Cl	-3.091779	3.421602	0.398769
S	1.643708	-2.373721	0.128152
F	-5.966569	-0.964045	-0.532401
F	-4.606993	-2.632117	-0.462232
F	-5.141182	-1.594964	1.344855
O	-0.598781	2.239438	-0.385487
O	3.412495	-0.243380	2.633214
O	0.247326	-2.780398	0.317063
O	1.901972	-1.559727	-1.072128
O	5.538187	1.395534	-0.729546
O	4.945631	-0.515622	0.027393
N	2.270766	-1.834967	1.491017
N	4.711077	0.617857	-0.302155
C	2.438495	0.458857	0.638745
C	0.712034	1.859810	-0.277986
C	3.339257	1.084569	-0.210474
C	1.125758	0.905063	0.632454
C	2.784711	-0.614875	1.658251
C	-1.576238	1.308912	-0.330284
C	1.621616	2.483034	-1.119971
C	2.947172	2.102732	-1.066421
C	-3.701035	-0.480949	-0.138820
C	-2.846697	1.751910	0.041044
C	-1.392694	-0.033042	-0.636250
C	-3.902941	0.868627	0.127696
C	-2.443501	-0.925776	-0.515981
C	2.580674	-3.882799	-0.093934
C	-4.844891	-1.422647	0.048123
H	0.416718	0.432507	1.300692
H	1.287498	3.236377	-1.819964
H	3.668401	2.567085	-1.722725
H	-0.423921	-0.410175	-0.937488
H	-4.874445	1.243607	0.420309
H	-2.238585	-1.969529	-0.704646
H	2.448432	-4.517022	0.778623
H	2.213387	-4.389487	-0.985287
H	3.631282	-3.629178	-0.213042

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.725081
S2	N12	1.594007
S2	C27	1.790124
S2	O9	1.473078
S2	O8	1.466614
F3	C28	1.343684
F4	C28	1.334120
F5	C28	1.341266
O6	C15	1.368908
O6	C19	1.350684
O7	C18	1.217651
O10	N13	1.213077
O11	N13	1.203492
N12	C18	1.334440
N13	C16	1.451935
C14	C17	1.386513
C14	C16	1.387105
C14	C18	1.520578
C15	C17	1.382610
C15	C20	1.387331
C16	C21	1.386734
C17	H29	1.082861
C19	C24	1.388576
C19	C23	1.395779
C20	C21	1.380071
C20	H30	1.081273
C21	H31	1.080060
C22	C28	1.493368
C22	C26	1.386187
C22	C25	1.390378
C23	C25	1.379619
C24	H32	1.082356
C24	C26	1.384064
C25	H33	1.081690
C26	H34	1.080280
C27	H37	1.087330
C27	H36	1.089102
C27	H35	1.086776

Total SCF energy

	Value	Units
Total Energy	-2295.96688652	Eh
Nuclear Repulsion	3114.84071075	Eh
Electronic Energy	-5410.80759727	Eh
One Electron Energy	-9382.41867501	Eh
Two Electron Energy	3971.61107775	Eh
Potential Energy	-4585.25668366	Eh
Kinetic Energy	2289.28979714	Eh
Virial Ratio	2.00291666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.10360	-28.41518	-3.31158
y	-6.35962	7.60755	1.24793
z	-4.84330	3.07598	-1.76732
μ [Debye]			10.05451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2295.96688652	Eh
Dispersion correction	-0.02328565	Eh
Final Single Point Energy	-2295.99017217	Eh
Nuclear Repulsion	3114.84071075	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License