fomesafen_CONF13_gas

Title:	fomesafen_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363534
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_CONF13_gas
Cl	-2.613203	-1.941851	2.570437
S	3.987604	2.546174	-0.477428
F	-6.385896	-1.916067	-1.055474
F	-6.795232	0.168555	-0.719021
F	-5.861979	-0.457373	-2.550781
O	-0.922843	0.062123	1.284664
O	4.305218	-0.079758	2.318597
O	2.975989	1.822803	-1.211285
O	3.825722	3.935268	-0.123443
O	4.904368	-0.766909	-0.607092
O	3.956780	-2.276951	-1.787466
N	4.244767	1.716254	0.967153
N	3.933927	-1.403466	-0.961150
C	2.624019	-0.125844	0.672718
C	0.232075	-0.347441	0.709611
C	2.668419	-1.069005	-0.345944
C	1.398678	0.223334	1.204994
C	3.831558	0.453525	1.354349
C	-2.103373	-0.142419	0.639076
C	0.285179	-1.297171	-0.303725
C	1.511056	-1.653673	-0.829286
C	-4.555882	-0.515169	-0.598499
C	-3.016622	-1.048951	1.162867
C	-2.417906	0.572270	-0.505903
C	-4.246253	-1.228362	0.549826
C	-3.640718	0.388147	-1.124700
C	5.549511	2.381725	-1.317729
C	-5.904592	-0.683689	-1.235674
H	1.333820	0.951221	2.003220
H	-0.613720	-1.759182	-0.687567
H	1.562426	-2.383899	-1.623250
H	4.928570	2.135771	1.587150
H	-1.702082	1.279106	-0.905280
H	-4.942823	-1.938078	0.974230
H	-3.869626	0.953760	-2.016724
H	6.334538	2.836323	-0.717516
H	5.765464	1.334409	-1.504195
H	5.459861	2.921908	-2.259183

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	1.715013
S2	N12	1.685738
S2	O9	1.442599
S2	C27	1.781208
S2	O8	1.444014
F3	C28	1.335246
F4	C28	1.336596
F5	C28	1.335118
O6	C15	1.353612
O6	C19	1.360982
O7	C18	1.199383
O10	N13	1.213391
O11	N13	1.202621
N12	H32	1.013892
N12	C18	1.383888
N13	C16	1.446324
C14	C17	1.380834
C14	C18	1.502811
C14	C16	1.388955
C15	C17	1.390018
C15	C20	1.389841
C16	C21	1.383815
C17	H29	1.082216
C19	C24	1.385889
C19	C23	1.389310
C20	H30	1.081114
C20	C21	1.380609
C21	H31	1.079929
C22	C28	1.501136
C22	C25	1.386782
C22	C26	1.389386
C23	C25	1.385641
C24	C26	1.382780
C24	H33	1.082369
C25	H34	1.081215
C26	H35	1.080751
C27	H37	1.085484
C27	H36	1.087742
C27	H38	1.089115

Total SCF energy

	Value	Units
Total Energy	-2296.48725910	Eh
Nuclear Repulsion	3017.35394199	Eh
Electronic Energy	-5313.84120109	Eh
One Electron Energy	-9160.24941781	Eh
Two Electron Energy	3846.40821672	Eh
Potential Energy	-4586.21347205	Eh
Kinetic Energy	2289.72621295	Eh
Virial Ratio	2.00295277
Dispersion correction	-0.021918816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.57327	-34.53252	0.04076
y	10.85297	-10.33451	0.51846
z	-4.10234	3.66668	-0.43566
μ [Debye]			1.72442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.4872591	Eh
Final Single Point Energy	-2296.50917792
Nuclear Repulsion	3017.35394199	Eh
Dispersion correction	-0.021918816	Eh

Report data

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