fomesafen_CONF3_gas

Title:	fomesafen_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363523
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_CONF3_gas
Cl	-2.652910	-3.516788	0.555607
S	2.035523	2.652110	-0.202458
F	-5.228082	1.903368	-0.941631
F	-6.027125	0.443350	0.426737
F	-4.656726	1.946647	1.128629
O	-0.497069	-2.207784	-0.852490
O	2.929641	0.308725	2.739574
O	1.551982	1.668800	-1.144890
O	1.278384	3.839011	0.113084
O	4.980828	0.328111	0.563596
O	5.625063	-1.606258	-0.089736
N	2.274611	1.898097	1.288824
N	4.771603	-0.798749	0.166406
C	2.374732	-0.456631	0.579058
C	0.763149	-1.839763	-0.536977
C	3.388185	-1.182023	-0.028608
C	1.058897	-0.811424	0.346874
C	2.608571	0.595517	1.620908
C	-1.546144	-1.370262	-0.631371
C	1.786313	-2.570318	-1.133699
C	3.098816	-2.248883	-0.867157
C	-3.764664	0.231518	-0.187157
C	-2.658755	-1.885571	0.020782
C	-1.550570	-0.054180	-1.075059
C	-3.770686	-1.086879	0.236755
C	-2.653017	0.745996	-0.844487
C	3.672874	3.138589	-0.697638
C	-4.928578	1.130231	0.105390
H	0.269272	-0.264729	0.844009
H	1.543642	-3.380271	-1.807470
H	3.898270	-2.809208	-1.329414
H	2.322250	2.547169	2.067060
H	-0.686774	0.352242	-1.585312
H	-4.625675	-1.508756	0.745471
H	-2.634373	1.772114	-1.185599
H	3.578806	3.661188	-1.648175
H	4.093129	3.808040	0.048986
H	4.300947	2.260254	-0.810177

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	1.716666
S2	N12	1.688082
S2	C27	1.778422
S2	O8	1.445299
S2	O9	1.442761
F3	C28	1.335551
F4	C28	1.334869
F5	C28	1.336958
O6	C15	1.350236
O6	C19	1.360476
O7	C18	1.198645
O10	N13	1.212992
O11	N13	1.202528
N12	C18	1.385108
N12	H32	1.014502
N13	C16	1.448715
C14	C18	1.499049
C14	C16	1.386556
C14	C17	1.382465
C15	C17	1.387855
C15	C20	1.391637
C16	C21	1.387476
C17	H29	1.081446
C19	C24	1.388867
C19	C23	1.388794
C20	H30	1.081148
C20	C21	1.377327
C21	H31	1.080172
C22	C28	1.499321
C22	C26	1.390154
C22	C25	1.384886
C23	C25	1.385981
C24	H33	1.082442
C24	C26	1.381606
C25	H34	1.080638
C26	H35	1.081491
C27	H38	1.085639
C27	H36	1.088797
C27	H37	1.087302

Total SCF energy

	Value	Units
Total Energy	-2296.48883369	Eh
Nuclear Repulsion	3105.33392744	Eh
Electronic Energy	-5401.82276113	Eh
One Electron Energy	-9336.01946172	Eh
Two Electron Energy	3934.19670059	Eh
Potential Energy	-4586.22487098	Eh
Kinetic Energy	2289.73603729	Eh
Virial Ratio	2.00294916
Dispersion correction	-0.023091186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.73288	-29.39342	0.33947
y	6.63632	-6.53257	0.10375
z	-5.95313	4.87964	-1.07349
μ [Debye]			2.87389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48883369	Eh
Final Single Point Energy	-2296.51192488
Nuclear Repulsion	3105.33392744	Eh
Dispersion correction	-0.023091186	Eh

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