fomesafen_CONF18_water

Title:	fomesafen_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363494
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_CONF18_water
Cl	-2.176139	-0.080107	-3.178205
S	3.281626	2.350382	-0.376852
F	-5.039122	1.180701	1.972331
F	-6.057219	1.161620	0.079230
F	-6.168649	-0.547607	1.379171
O	-0.664818	-1.743218	-1.340551
O	2.012147	0.594610	2.797536
O	3.310850	1.144071	-1.181301
O	2.572092	3.517530	-0.862819
O	4.612761	-0.269410	1.569172
O	5.029201	-2.300423	1.062335
N	2.590363	1.959145	1.109502
N	4.303083	-1.337020	1.080995
C	2.075839	-0.414381	0.674958
C	0.527891	-1.613819	-0.705422
C	2.994398	-1.440993	0.489297
C	0.833461	-0.504578	0.076982
C	2.275742	0.728951	1.624869
C	-1.788304	-1.219090	-0.770649
C	1.456982	-2.626828	-0.903832
C	2.695332	-2.538110	-0.303934
C	-4.118177	-0.171371	0.295087
C	-2.615084	-0.422180	-1.549772
C	-2.136792	-1.505770	0.541525
C	-3.787241	0.098726	-1.022563
C	-3.295838	-0.979123	1.075325
C	4.925154	2.829611	0.059711
C	-5.348440	0.407890	0.921405
H	0.114567	0.293323	0.215664
H	1.211428	-3.477846	-1.523985
H	3.419361	-3.324284	-0.461040
H	2.581987	2.723478	1.782737
H	-1.501006	-2.141600	1.144674
H	-4.414661	0.718454	-1.648399
H	-3.549536	-1.208885	2.101783
H	5.452140	1.985006	0.495339
H	5.422338	3.148228	-0.856368
H	4.886637	3.659920	0.762062

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	1.720895
S2	O8	1.450234
S2	C27	1.766757
S2	O9	1.449771
S2	N12	1.685277
F3	C28	1.340657
F4	C28	1.334067
F5	C28	1.339876
O6	C15	1.357456
O6	C19	1.364448
O7	C18	1.209412
O10	N13	1.214087
O11	N13	1.206541
N12	H32	1.018587
N12	C18	1.370389
N13	C16	1.439991
C14	C16	1.390019
C14	C18	1.499833
C14	C17	1.381743
C15	C20	1.388799
C15	C17	1.391382
C16	C21	1.386478
C17	H29	1.082907
C19	C24	1.387599
C19	C23	1.387683
C20	C21	1.378862
C20	H30	1.081258
C21	H31	1.080264
C22	C28	1.497119
C22	C25	1.385162
C22	C26	1.391932
C23	C25	1.386811
C24	C26	1.380466
C24	H33	1.082724
C25	H34	1.081383
C26	H35	1.082021
C27	H36	1.086666
C27	H37	1.089913
C27	H38	1.088207

Solvation input


CPCM Dielectric	-0.05209622Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.50908050	Eh
Nuclear Repulsion	3070.10318368	Eh
Electronic Energy	-5366.61226417	Eh
One Electron Energy	-9266.02455695	Eh
Two Electron Energy	3899.41229278	Eh
Potential Energy	-4586.14822274	Eh
Kinetic Energy	2289.63914224	Eh
Virial Ratio	2.00300045
Dispersion correction	-0.022029252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.68965	-31.22549	0.46417
y	0.37685	-0.44778	-0.07093
z	2.88406	-2.95217	-0.06811
μ [Debye]			1.20601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.5090805	Eh
Final Single Point Energy	-2296.53110975
CPCM Dielectric	-0.05209622	Eh
Nuclear Repulsion	3070.10318368	Eh
Dispersion correction	-0.022029252	Eh

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