fomesafen_CONF9_gas

Title:	fomesafen_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363517
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_CONF9_gas
Cl	-1.598452	-2.477688	1.735708
S	2.761505	2.493585	-1.133470
F	-6.364213	-0.249419	0.790507
F	-5.273727	1.526469	1.306772
F	-6.037237	1.277302	-0.692728
O	-0.753025	-2.093308	-1.072133
O	2.182796	0.957884	2.359212
O	2.528441	1.281510	-1.881451
O	2.079181	3.726848	-1.442285
O	4.701283	0.192344	0.834682
O	5.243372	-1.836149	0.430713
N	2.394320	2.175147	0.481428
N	4.440211	-0.942524	0.493865
C	2.082317	-0.275628	0.359720
C	0.483815	-1.758529	-0.640043
C	3.068774	-1.222471	0.129635
C	0.779740	-0.553709	-0.020104
C	2.283054	0.977849	1.163869
C	-1.844803	-1.367313	-0.706759
C	1.481704	-2.699150	-0.875582
C	2.773399	-2.429689	-0.488448
C	-4.190250	-0.040794	-0.056839
C	-2.380121	-1.484400	0.574573
C	-2.472412	-0.569181	-1.645237
C	-3.549693	-0.822395	0.897114
C	-3.648521	0.091624	-1.325711
C	4.510652	2.829426	-1.106474
C	-5.472972	0.635435	0.330830
H	0.005295	0.180522	0.161065
H	1.234132	-3.633632	-1.359521
H	3.553807	-3.154609	-0.666641
H	2.359328	2.996027	1.075343
H	-2.044146	-0.484091	-2.634954
H	-3.957487	-0.933513	1.893066
H	-4.130658	0.701278	-2.076056
H	5.053432	1.956284	-0.759358
H	4.801974	3.074661	-2.126722
H	4.706696	3.680666	-0.458978

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	1.716351
S2	O8	1.443233
S2	C27	1.781301
S2	O9	1.442869
S2	N12	1.686453
F3	C28	1.337378
F4	C28	1.336452
F5	C28	1.333439
O6	C15	1.352240
O6	C19	1.361083
O7	C18	1.199706
O10	N13	1.213359
O11	N13	1.203171
N12	H32	1.013806
N12	C18	1.382616
N13	C16	1.446331
C14	C16	1.386560
C14	C18	1.502716
C14	C17	1.385028
C15	C20	1.391413
C15	C17	1.386898
C16	C21	1.388038
C17	H29	1.082443
C19	C24	1.382624
C19	C23	1.393588
C20	C21	1.375121
C20	H30	1.081085
C21	H31	1.079953
C22	C28	1.500983
C22	C26	1.386016
C22	C25	1.389691
C23	C25	1.382093
C24	C26	1.386359
C24	H33	1.081754
C25	H34	1.081926
C26	H35	1.080348
C27	H36	1.085116
C27	H37	1.088997
C27	H38	1.087333

Total SCF energy

	Value	Units
Total Energy	-2296.48818653	Eh
Nuclear Repulsion	3093.23522626	Eh
Electronic Energy	-5389.72341280	Eh
One Electron Energy	-9312.16182775	Eh
Two Electron Energy	3922.43841496	Eh
Potential Energy	-4586.21041987	Eh
Kinetic Energy	2289.72223333	Eh
Virial Ratio	2.00295492
Dispersion correction	-0.022552626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.75301	-29.69563	0.05738
y	5.11660	-5.23293	-0.11634
z	-10.19088	9.19884	-0.99203
μ [Debye]			2.54301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48818653	Eh
Final Single Point Energy	-2296.51073916
Nuclear Repulsion	3093.23522626	Eh
Dispersion correction	-0.022552626	Eh

Report data

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