fomesafen_CONF22_gas

Title:	fomesafen_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363527
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_CONF22_gas
Cl	-1.725028	1.628607	-1.328179
S	4.304173	2.053446	-0.528217
F	-5.628864	-2.111507	-1.858462
F	-6.567508	-2.155358	0.077897
F	-6.717778	-0.398073	-1.154867
O	-0.999284	0.491749	1.280390
O	4.078671	0.017699	2.732730
O	3.230656	1.355063	-1.194538
O	4.347643	3.492800	-0.444080
O	4.790175	-1.308879	0.048034
O	3.735141	-2.919674	-0.882237
N	4.354680	1.496558	1.062316
N	3.770769	-1.891218	-0.258559
C	2.529815	-0.167325	0.971757
C	0.129596	-0.129488	0.863187
C	2.522268	-1.291670	0.155089
C	1.325461	0.403766	1.330352
C	3.751139	0.396346	1.642300
C	-2.199798	0.060217	0.803477
C	0.130714	-1.247628	0.037781
C	1.334786	-1.823923	-0.313717
C	-4.629070	-0.841976	-0.172508
C	-2.669400	0.519270	-0.424547
C	-2.959066	-0.822373	1.548417
C	-3.882692	0.068313	-0.911146
C	-4.176088	-1.274761	1.063776
C	5.862965	1.507316	-1.196367
C	-5.896152	-1.378198	-0.771920
H	1.300406	1.273390	1.974027
H	-0.788789	-1.675194	-0.336151
H	1.345424	-2.688904	-0.960206
H	5.037868	1.955185	1.654616
H	-2.588845	-1.159122	2.507609
H	-4.229393	0.427922	-1.870908
H	-4.752576	-1.971844	1.654208
H	5.905558	1.860442	-2.225724
H	6.676544	1.954428	-0.629672
H	5.924959	0.424274	-1.167549

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	1.714356
S2	N12	1.685963
S2	O9	1.442466
S2	C27	1.781717
S2	O8	1.443662
F3	C28	1.337819
F4	C28	1.332999
F5	C28	1.335052
O6	C15	1.354387
O6	C19	1.361947
O7	C18	1.199870
O10	N13	1.213386
O11	N13	1.203314
N12	H32	1.013856
N12	C18	1.382429
N13	C16	1.445447
C14	C17	1.380291
C14	C18	1.502992
C14	C16	1.389660
C15	C17	1.390214
C15	C20	1.389796
C16	C21	1.383180
C17	H29	1.082216
C19	C24	1.382168
C19	C23	1.392587
C20	H30	1.080798
C20	C21	1.380383
C21	H31	1.079932
C22	C28	1.500775
C22	C26	1.385963
C22	C25	1.389709
C23	C25	1.382830
C24	C26	1.385884
C24	H33	1.081902
C25	H34	1.081972
C26	H35	1.080219
C27	H38	1.085198
C27	H36	1.089077
C27	H37	1.087641

Total SCF energy

	Value	Units
Total Energy	-2296.48723100	Eh
Nuclear Repulsion	3045.55117860	Eh
Electronic Energy	-5342.03840959	Eh
One Electron Energy	-9216.79839966	Eh
Two Electron Energy	3874.75999007	Eh
Potential Energy	-4586.22225994	Eh
Kinetic Energy	2289.73502895	Eh
Virial Ratio	2.00294890
Dispersion correction	-0.022276933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.45898	-32.69685	-0.23787
y	2.76422	-2.72723	0.03699
z	5.44491	-5.29374	0.15117
μ [Debye]			0.72252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.487231	Eh
Final Single Point Energy	-2296.50950793
Nuclear Repulsion	3045.5511786	Eh
Dispersion correction	-0.022276933	Eh

Report data

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