fomesafen_CONF27_gas

Title:	fomesafen_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363524
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_CONF27_gas
Cl	-1.477577	1.750758	-0.304633
S	3.801671	2.194330	0.081650
F	-6.999269	-0.846984	0.136321
F	-6.348584	0.398298	-1.497360
F	-6.121772	-1.738746	-1.608879
O	-0.964427	-0.431067	1.631411
O	4.261023	-0.727320	2.564603
O	4.858580	3.175431	0.038780
O	3.431763	1.403178	-1.066637
O	4.842382	-1.195958	-0.392737
O	3.792466	-2.146364	-1.998182
N	4.236388	1.168970	1.350606
N	3.834108	-1.558437	-0.948289
C	2.567148	-0.575838	0.920684
C	0.167172	-0.732144	0.947396
C	2.574429	-1.272333	-0.281296
C	1.357388	-0.328005	1.541080
C	3.791535	-0.104506	1.654458
C	-2.171460	-0.499418	1.007885
C	0.180759	-1.416866	-0.258814
C	1.393390	-1.689164	-0.865660
C	-4.687511	-0.596418	-0.154950
C	-2.556827	0.472644	0.091861
C	-3.048865	-1.520119	1.336906
C	-3.813573	0.425244	-0.490136
C	-4.305169	-1.567916	0.762613
C	2.331159	2.992820	0.693130
C	-6.046480	-0.688370	-0.786300
H	1.323917	0.190169	2.491479
H	-0.735744	-1.743624	-0.731002
H	1.415406	-2.223274	-1.803982
H	5.061063	1.471042	1.857564
H	-2.741091	-2.266841	2.056518
H	-4.093374	1.194047	-1.196155
H	-4.980605	-2.367526	1.034879
H	2.040601	3.734050	-0.049877
H	1.531392	2.266437	0.814001
H	2.551549	3.486633	1.636109

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	1.719175
S2	N12	1.688369
S2	C27	1.781544
S2	O8	1.442724
S2	O9	1.442677
F3	C28	1.335738
F4	C28	1.333312
F5	C28	1.336262
O6	C19	1.360289
O6	C15	1.356112
O7	C18	1.198616
O10	N13	1.206916
O11	N13	1.204021
N12	H32	1.014072
N12	C18	1.382737
N13	C16	1.453797
C14	C17	1.381967
C14	C18	1.503230
C14	C16	1.389214
C15	C17	1.390109
C15	C20	1.387073
C16	C21	1.382057
C17	H29	1.082997
C19	C23	1.390148
C19	C24	1.385614
C20	H30	1.081531
C20	C21	1.383070
C21	H31	1.079910
C22	C28	1.501284
C22	C25	1.385608
C22	C26	1.389934
C23	C25	1.385777
C24	C26	1.382171
C24	H33	1.081739
C25	H34	1.080652
C26	H35	1.081535
C27	H38	1.087029
C27	H37	1.087138
C27	H36	1.088993

Total SCF energy

	Value	Units
Total Energy	-2296.48504702	Eh
Nuclear Repulsion	3082.02558202	Eh
Electronic Energy	-5378.51062903	Eh
One Electron Energy	-9288.85661743	Eh
Two Electron Energy	3910.34598839	Eh
Potential Energy	-4586.21420004	Eh
Kinetic Energy	2289.72915303	Eh
Virial Ratio	2.00295052
Dispersion correction	-0.023499316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.66284	-24.19585	-2.53301
y	3.05968	-2.56632	0.49336
z	8.50142	-7.38304	1.11838
μ [Debye]			7.14888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48504702	Eh
Final Single Point Energy	-2296.50854633
Nuclear Repulsion	3082.02558202	Eh
Dispersion correction	-0.023499316	Eh

Report data

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