fomesafen_CONF10_gas

Title:	fomesafen_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363537
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_CONF10_gas
Cl	-2.137522	-1.408758	2.485039
S	4.219659	2.414766	-0.731127
F	-6.703411	-1.811312	0.029531
F	-6.920631	-0.056444	-1.197383
F	-5.902534	-1.785327	-1.967472
O	-1.089858	0.850705	0.910030
O	3.953743	0.339176	2.501971
O	3.164015	1.713942	-1.423666
O	4.241409	3.853431	-0.626217
O	4.720631	-0.951831	-0.190560
O	3.690489	-2.543182	-1.179572
N	4.256040	1.832493	0.849620
N	3.709606	-1.529503	-0.531996
C	2.438844	0.164185	0.709023
C	0.042423	0.207211	0.539776
C	2.450868	-0.943580	-0.129862
C	1.226029	0.726056	1.052041
C	3.644917	0.724743	1.408803
C	-2.296597	0.384132	0.486893
C	0.062485	-0.894159	-0.306870
C	1.274683	-1.467244	-0.635897
C	-4.776693	-0.517978	-0.357016
C	-2.916021	-0.670626	1.146840
C	-2.926475	0.993199	-0.585843
C	-4.154964	-1.123493	0.723643
C	-4.166057	0.547483	-1.006854
C	5.793466	1.899138	-1.387250
C	-6.085223	-1.044264	-0.869067
H	1.184197	1.580676	1.714692
H	-0.847575	-1.307046	-0.718931
H	1.301482	-2.320052	-1.297897
H	4.928469	2.286134	1.457796
H	-2.438181	1.820869	-1.082799
H	-4.617559	-1.947578	1.247856
H	-4.646007	1.034811	-1.844420
H	5.844417	2.267484	-2.410898
H	6.594073	2.348540	-0.804141
H	5.868988	0.816583	-1.372766

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	1.715132
S2	N12	1.684971
S2	O9	1.442649
S2	C27	1.781358
S2	O8	1.444004
F3	C28	1.333416
F4	C28	1.334723
F5	C28	1.337551
O6	C15	1.353969
O6	C19	1.361233
O7	C18	1.199605
O10	N13	1.213448
O11	N13	1.203023
N12	H32	1.013819
N12	C18	1.383209
N13	C16	1.445489
C14	C17	1.379957
C14	C18	1.502840
C14	C16	1.389610
C15	C17	1.390158
C15	C20	1.389326
C16	C21	1.383368
C17	H29	1.082235
C19	C24	1.385089
C19	C23	1.389867
C20	H30	1.080962
C20	C21	1.380619
C21	H31	1.079928
C22	C26	1.389379
C22	C28	1.500475
C22	C25	1.386008
C23	C25	1.385339
C24	C26	1.382923
C24	H33	1.081866
C25	H34	1.080699
C26	H35	1.081368
C27	H38	1.085283
C27	H36	1.089096
C27	H37	1.087635

Total SCF energy

	Value	Units
Total Energy	-2296.48778889	Eh
Nuclear Repulsion	3028.13046482	Eh
Electronic Energy	-5324.61825371	Eh
One Electron Energy	-9181.87123804	Eh
Two Electron Energy	3857.25298433	Eh
Potential Energy	-4586.22596827	Eh
Kinetic Energy	2289.73817938	Eh
Virial Ratio	2.00294776
Dispersion correction	-0.022130108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.66905	-33.84437	-0.17532
y	11.32045	-10.78249	0.53796
z	-5.37002	4.87131	-0.49872
μ [Debye]			1.91708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48778889	Eh
Final Single Point Energy	-2296.509919
Nuclear Repulsion	3028.13046482	Eh
Dispersion correction	-0.022130108	Eh

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