fomesafen_CONF19_gas

Title:	fomesafen_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363530
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_CONF19_gas
Cl	-0.964502	-0.068515	-2.396091
S	2.695795	2.380742	-0.362167
F	-5.274363	1.075328	1.876217
F	-5.051146	2.084996	-0.012313
F	-6.246368	0.300880	0.124225
O	-0.693412	-2.391270	-0.592947
O	2.324593	0.398429	2.921012
O	2.610111	1.228068	-1.226371
O	1.872644	3.549916	-0.554238
O	4.779762	-0.001638	1.116815
O	5.410980	-1.861839	0.271049
N	2.383506	1.852010	1.207874
N	4.560784	-1.071984	0.588048
C	2.169601	-0.575381	0.785173
C	0.565549	-2.014027	-0.272751
C	3.179809	-1.405008	0.324592
C	0.854513	-0.893544	0.493976
C	2.365527	0.573854	1.734503
C	-1.740626	-1.569974	-0.303191
C	1.586203	-2.837421	-0.736595
C	2.892855	-2.531344	-0.433892
C	-3.922206	0.039175	0.264960
C	-2.002106	-0.451244	-1.086405
C	-2.570548	-1.879978	0.761090
C	-3.095542	0.351321	-0.802911
C	-3.663412	-1.081574	1.044445
C	4.388306	2.929015	-0.283945
C	-5.126386	0.883713	0.562981
H	0.062260	-0.257677	0.866661
H	1.346714	-3.705573	-1.334663
H	3.692798	-3.160338	-0.795290
H	2.323331	2.588152	1.902356
H	-2.353561	-2.752899	1.362134
H	-3.280254	1.218581	-1.420718
H	-4.300091	-1.334406	1.881105
H	5.040859	2.099529	-0.031729
H	4.637421	3.320076	-1.269541
H	4.477582	3.725548	0.451105

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	1.714171
S2	O8	1.443207
S2	C27	1.780819
S2	O9	1.442719
S2	N12	1.685856
F3	C28	1.335366
F4	C28	1.334056
F5	C28	1.336623
O6	C15	1.352709
O6	C19	1.362036
O7	C18	1.200105
O10	N13	1.213749
O11	N13	1.202993
N12	H32	1.013820
N12	C18	1.382514
N13	C16	1.444786
C14	C18	1.503448
C14	C16	1.385978
C14	C17	1.384009
C15	C20	1.390994
C15	C17	1.388111
C16	C21	1.387903
C17	H29	1.082075
C19	C23	1.390451
C19	C24	1.384762
C20	C21	1.375737
C20	H30	1.081077
C21	H31	1.079885
C22	C28	1.500703
C22	C25	1.386058
C22	C26	1.389478
C23	C25	1.385670
C24	H33	1.081817
C24	C26	1.382784
C25	H34	1.080715
C26	H35	1.081334
C27	H36	1.085120
C27	H37	1.089214
C27	H38	1.087536

Total SCF energy

	Value	Units
Total Energy	-2296.48772058	Eh
Nuclear Repulsion	3137.06084241	Eh
Electronic Energy	-5433.54856299	Eh
One Electron Energy	-9400.02813243	Eh
Two Electron Energy	3966.47956944	Eh
Potential Energy	-4586.22722743	Eh
Kinetic Energy	2289.73950685	Eh
Virial Ratio	2.00294715
Dispersion correction	-0.023134494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.07504	-27.16416	-0.08912
y	-2.03578	1.68001	-0.35577
z	2.64803	-2.87046	-0.22242
μ [Debye]			1.09028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48772058	Eh
Final Single Point Energy	-2296.51085507
Nuclear Repulsion	3137.06084241	Eh
Dispersion correction	-0.023134494	Eh

Report data

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