fomesafen_CONF8_gas

Title:	fomesafen_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363518
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_CONF8_gas
Cl	-1.898034	-2.952772	1.469326
S	2.622023	2.420542	-1.037991
F	-6.243061	0.690210	-0.544181
F	-5.728400	0.536094	1.540602
F	-4.960388	2.160744	0.353933
O	-0.748449	-2.195440	-1.120052
O	2.116227	0.814812	2.427469
O	2.587520	1.175351	-1.768073
O	1.791549	3.543216	-1.400777
O	4.639540	0.203618	0.809420
O	5.266032	-1.780488	0.312750
N	2.246247	2.075891	0.568478
N	4.423668	-0.929861	0.432787
C	2.039057	-0.372634	0.393655
C	0.483443	-1.850591	-0.679046
C	3.058166	-1.260667	0.092500
C	0.742232	-0.680266	0.020056
C	2.202633	0.862509	1.232165
C	-1.824031	-1.443503	-0.754210
C	1.513555	-2.736138	-0.981423
C	2.799519	-2.440277	-0.591166
C	-4.050002	0.037920	-0.033642
C	-2.479645	-1.708927	0.440785
C	-2.282460	-0.435645	-1.587633
C	-3.596869	-0.971132	0.799922
C	-3.394351	0.304264	-1.230624
C	4.307289	2.989873	-0.952418
C	-5.252236	0.856693	0.336794
H	-0.054453	0.011590	0.259777
H	1.297295	-3.646463	-1.522978
H	3.605574	-3.119740	-0.825819
H	2.157278	2.886710	1.170610
H	-1.761401	-0.237882	-2.514993
H	-4.092858	-1.194490	1.733377
H	-3.738871	1.091219	-1.887966
H	4.604593	3.248894	-1.967745
H	4.363360	3.875505	-0.323859
H	4.945194	2.202248	-0.563852

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	1.715610
S2	O8	1.443853
S2	C27	1.780894
S2	O9	1.442809
S2	N12	1.685448
F3	C28	1.336251
F4	C28	1.333668
F5	C28	1.336420
O6	C15	1.353132
O6	C19	1.362397
O7	C18	1.199372
O10	N13	1.213766
O11	N13	1.203143
N12	H32	1.013857
N12	C18	1.383719
N13	C16	1.445622
C14	C18	1.501810
C14	C16	1.384875
C14	C17	1.384185
C15	C20	1.391674
C15	C17	1.387579
C16	C21	1.387724
C17	H29	1.082053
C19	C24	1.385831
C19	C23	1.388630
C20	C21	1.376059
C20	H30	1.081084
C21	H31	1.080026
C22	C28	1.500993
C22	C26	1.390533
C22	C25	1.385043
C23	C25	1.386186
C24	C26	1.382470
C24	H33	1.081947
C25	H34	1.080385
C26	H35	1.081707
C27	H38	1.085477
C27	H36	1.089206
C27	H37	1.087462

Total SCF energy

	Value	Units
Total Energy	-2296.48788571	Eh
Nuclear Repulsion	3105.60090560	Eh
Electronic Energy	-5402.08879131	Eh
One Electron Energy	-9336.92241915	Eh
Two Electron Energy	3934.83362784	Eh
Potential Energy	-4586.22335440	Eh
Kinetic Energy	2289.73546870	Eh
Virial Ratio	2.00294899
Dispersion correction	-0.022682009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27811	-29.24282	0.03530
y	5.82698	-5.73875	0.08824
z	-9.22189	8.32202	-0.89987
μ [Debye]			2.30000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48788571	Eh
Final Single Point Energy	-2296.51056771
Nuclear Repulsion	3105.6009056	Eh
Dispersion correction	-0.022682009	Eh

Report data

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