fomesafen_CONF9_gas

Title:	fomesafen_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467283
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_CONF9_gas
Cl	-3.029695	3.466852	0.394860
S	1.784075	-2.240679	0.214873
F	-4.282639	-2.650079	-0.200751
F	-5.582431	-1.129573	0.594503
F	-5.337365	-1.332501	-1.530226
O	-0.477635	2.363312	-0.316031
O	3.630749	-0.051442	2.608282
O	0.393611	-2.639261	0.452161
O	2.008433	-1.451199	-1.008847
O	5.642364	1.478222	-0.873671
O	5.060717	-0.411000	-0.055814
N	2.454495	-1.673147	1.545249
N	4.824832	0.717906	-0.399523
C	2.589925	0.599756	0.632141
C	0.838863	1.989039	-0.253307
C	3.460916	1.199284	-0.265929
C	1.279676	1.051974	0.662418
C	2.971595	-0.449126	1.664807
C	-1.437564	1.413085	-0.339946
C	1.717976	2.585995	-1.144355
C	3.043043	2.197967	-1.131947
C	-3.536408	-0.420499	-0.329191
C	-2.733683	1.817480	-0.017155
C	-1.211239	0.084616	-0.677361
C	-3.777088	0.913124	-0.020837
C	-2.250409	-0.827406	-0.651833
C	2.710834	-3.756480	-0.003320
C	-4.676144	-1.385245	-0.360731
H	0.588964	0.597338	1.361986
H	1.361149	3.322719	-1.850812
H	3.741239	2.639222	-1.828001
H	-0.221048	-0.267753	-0.935525
H	-4.767631	1.260145	0.239590
H	-2.015782	-1.860492	-0.863540
H	3.757816	-3.508893	-0.159662
H	2.602845	-4.370550	0.886782
H	2.314549	-4.281231	-0.871390

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	1.725632
S2	C27	1.790012
S2	N12	1.594194
S2	O9	1.473467
S2	O8	1.465798
F3	C28	1.334258
F4	C28	1.341341
F5	C28	1.344512
O6	C15	1.370103
O6	C19	1.350913
O7	C18	1.217695
O10	N13	1.212953
O11	N13	1.203414
N12	C18	1.334134
N13	C16	1.452528
C14	C17	1.386424
C14	C16	1.387296
C14	C18	1.520600
C15	C17	1.382374
C15	C20	1.386781
C16	C21	1.386352
C17	H29	1.083131
C19	C24	1.389209
C19	C23	1.395584
C20	C21	1.380769
C20	H30	1.081281
C21	H31	1.080127
C22	C28	1.493562
C22	C26	1.386890
C22	C25	1.389806
C23	C25	1.380785
C24	H32	1.082262
C24	C26	1.382863
C25	H33	1.081398
C26	H34	1.080341
C27	H36	1.086750
C27	H35	1.087158
C27	H37	1.089014

Total SCF energy

	Value	Units
Total Energy	-2295.96704123	Eh
Nuclear Repulsion	3116.11342186	Eh
Electronic Energy	-5412.08046309	Eh
One Electron Energy	-9384.97483665	Eh
Two Electron Energy	3972.89437356	Eh
Potential Energy	-4585.25541771	Eh
Kinetic Energy	2289.28837649	Eh
Virial Ratio	2.00291735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.10385	-28.38946	-3.28562
y	-6.00644	7.18620	1.17976
z	-3.21016	1.38485	-1.82531
μ [Debye]			10.01316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2295.96704123	Eh
Dispersion correction	-0.02334877	Eh
Final Single Point Energy	-2295.99039	Eh
Nuclear Repulsion	3116.11342186	Eh

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