fomesafen_CONF4_gas

Title:	fomesafen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363522
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_CONF4_gas
Cl	-2.789425	-3.447981	0.857400
S	2.102226	2.644846	-0.212764
F	-5.590945	1.053157	1.050841
F	-4.778878	2.375050	-0.443545
F	-5.951210	0.667555	-1.032923
O	-0.539299	-2.276798	-0.488304
O	3.159895	0.324962	2.691161
O	1.614840	1.631341	-1.121233
O	1.315220	3.806311	0.123733
O	5.613638	-1.559491	-0.449838
O	5.020092	0.344637	0.327533
N	2.441034	1.912003	1.268757
N	4.783253	-0.775603	-0.072968
C	2.440255	-0.456975	0.588023
C	0.742638	-1.879436	-0.333251
C	3.392952	-1.179710	-0.114922
C	1.112337	-0.830914	0.497736
C	2.770433	0.606648	1.592951
C	-1.569740	-1.397671	-0.389633
C	1.705470	-2.606217	-1.024360
C	3.034081	-2.261450	-0.905024
C	-3.795157	0.249585	-0.226207
C	-2.737078	-1.856982	0.214329
C	-1.521001	-0.113101	-0.909779
C	-3.848194	-1.038831	0.287942
C	-2.630969	0.710097	-0.821681
C	3.694264	3.191281	-0.788775
C	-5.029748	1.096193	-0.162197
H	0.366748	-0.288489	1.063999
H	1.403952	-3.430095	-1.656147
H	3.788342	-2.815338	-1.444406
H	2.546008	2.567599	2.035688
H	-0.618621	0.257178	-1.378981
H	-4.745428	-1.416176	0.759627
H	-2.569347	1.710161	-1.226005
H	4.122078	3.884468	-0.068629
H	4.350394	2.337715	-0.926461
H	3.532476	3.701744	-1.736785

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	1.716845
S2	N12	1.687233
S2	C27	1.779035
S2	O8	1.445702
S2	O9	1.442778
F3	C28	1.337257
F4	C28	1.333255
F5	C28	1.338277
O6	C15	1.351037
O6	C19	1.358090
O7	C18	1.198788
O10	N13	1.202518
O11	N13	1.213026
N12	C18	1.384759
N12	H32	1.014401
N13	C16	1.448447
C14	C18	1.500064
C14	C16	1.387123
C14	C17	1.382515
C15	C17	1.388026
C15	C20	1.390283
C16	C21	1.386799
C17	H29	1.082027
C19	C24	1.386740
C19	C23	1.392270
C20	H30	1.081130
C20	C21	1.377793
C21	H31	1.080109
C22	C28	1.498352
C22	C26	1.386360
C22	C25	1.388228
C23	C25	1.381799
C24	H33	1.082380
C24	C26	1.384718
C25	H34	1.081621
C26	H35	1.080464
C27	H37	1.085375
C27	H38	1.088793
C27	H36	1.087264

Total SCF energy

	Value	Units
Total Energy	-2296.48902666	Eh
Nuclear Repulsion	3094.58722606	Eh
Electronic Energy	-5391.07625272	Eh
One Electron Energy	-9314.55344250	Eh
Two Electron Energy	3923.47718978	Eh
Potential Energy	-4586.22410029	Eh
Kinetic Energy	2289.73507364	Eh
Virial Ratio	2.00294967
Dispersion correction	-0.022926237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.46022	-29.99389	0.46633
y	6.83125	-6.66735	0.16390
z	-5.20484	4.27823	-0.92661
μ [Debye]			2.66941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48902666	Eh
Final Single Point Energy	-2296.5119529
Nuclear Repulsion	3094.58722606	Eh
Dispersion correction	-0.022926237	Eh

Report data

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