fomesafen_CONF16_octanol

Title:	fomesafen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363512
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_CONF16_octanol
Cl	-2.947919	-1.950314	2.743609
S	3.570596	2.612840	-0.329378
F	-6.727304	-0.972805	-0.718198
F	-6.259724	1.093121	-1.087520
F	-5.732867	-0.399878	-2.537686
O	-0.814164	-0.637277	1.338959
O	4.424574	-0.152157	2.204588
O	2.705958	1.772179	-1.132405
O	3.094679	3.882802	0.177233
O	5.006489	-0.586405	-0.725259
O	4.226141	-2.106071	-2.004666
N	4.049595	1.715328	1.012705
N	4.107687	-1.303844	-1.112301
C	2.697550	-0.303645	0.615449
C	0.360573	-0.825663	0.690384
C	2.827692	-1.171008	-0.461925
C	1.455276	-0.137811	1.194729
C	3.834534	0.391200	1.303580
C	-1.984274	-0.550306	0.657967
C	0.494255	-1.697900	-0.382979
C	1.736468	-1.865967	-0.960463
C	-4.464132	-0.327078	-0.562431
C	-3.109179	-1.115335	1.246523
C	-2.105066	0.132577	-0.544279
C	-4.350687	-0.999591	0.644955
C	-3.340480	0.240251	-1.153501
C	5.094707	2.882084	-1.187663
C	-5.797101	-0.158173	-1.222597
H	1.324453	0.532548	2.035010
H	-0.353764	-2.247766	-0.768979
H	1.844215	-2.537533	-1.799931
H	4.697156	2.193890	1.635714
H	-1.238139	0.593390	-1.000628
H	-5.210368	-1.444675	1.126689
H	-3.413554	0.780861	-2.088039
H	4.862481	3.448079	-2.090066
H	5.772405	3.458320	-0.560665
H	5.540300	1.927205	-1.454756

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	1.721761
S2	N12	1.684089
S2	O9	1.447741
S2	C27	1.769763
S2	O8	1.448849
F3	C28	1.335411
F4	C28	1.340896
F5	C28	1.338658
O6	C19	1.356640
O6	C15	1.355045
O7	C18	1.206316
O10	N13	1.213411
O11	N13	1.205784
N12	H32	1.018085
N12	C18	1.372652
N13	C16	1.441881
C14	C17	1.380692
C14	C18	1.499689
C14	C16	1.389241
C15	C17	1.387760
C15	C20	1.389524
C16	C21	1.386462
C17	H29	1.082852
C19	C24	1.387918
C19	C23	1.389628
C20	H30	1.081889
C20	C21	1.380155
C21	H31	1.080424
C22	C28	1.497049
C22	C26	1.390618
C22	C25	1.386696
C23	C25	1.384421
C24	H33	1.082666
C24	C26	1.381663
C25	H34	1.081304
C26	H35	1.082109
C27	H37	1.088324
C27	H38	1.087054
C27	H36	1.090234

Solvation input


CPCM Dielectric	-0.04283099Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.51240857	Eh
Nuclear Repulsion	3018.24957003	Eh
Electronic Energy	-5314.76197860	Eh
One Electron Energy	-9162.01721220	Eh
Two Electron Energy	3847.25523360	Eh
Potential Energy	-4586.18294845	Eh
Kinetic Energy	2289.67053988	Eh
Virial Ratio	2.00298815
Dispersion correction	-0.021711464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.47786	-34.03697	0.44088
y	9.24121	-8.41549	0.82572
z	-4.23778	3.53539	-0.70239
μ [Debye]			2.97459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51240857	Eh
Final Single Point Energy	-2296.53412003
CPCM Dielectric	-0.04283099	Eh
Nuclear Repulsion	3018.24957003	Eh
Dispersion correction	-0.021711464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License