fomesafen_CONF25_water

Title:	fomesafen_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467306
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF25_water
Cl	-2.708740	3.020464	-2.093137
S	3.326023	-2.510943	0.115477
F	-6.634845	0.665718	0.438486
F	-6.202326	-1.272076	-0.376830
F	-5.773299	-0.858215	1.687410
O	-0.609411	1.270059	-1.194681
O	4.570132	0.440395	-1.786303
O	3.529034	-2.178799	1.537445
O	1.914213	-2.638456	-0.286548
O	5.059613	0.523077	1.224109
O	3.933597	0.794850	3.014544
N	4.187231	-1.579100	-0.876246
N	4.017270	0.700767	1.811634
C	2.782592	0.365242	-0.286230
C	0.500869	1.104752	-0.417037
C	2.807579	0.815609	1.028954
C	1.607062	0.518950	-1.006073
C	3.940948	-0.280774	-1.011223
C	-1.821535	0.879583	-0.723686
C	0.535409	1.554673	0.897298
C	1.697748	1.403453	1.622153
C	-4.369332	0.123402	0.077023
C	-2.931116	1.623703	-1.110749
C	-1.994201	-0.247000	0.068089
C	-4.203368	1.247060	-0.719943
C	-3.263417	-0.622080	0.468207
C	4.102821	-4.077677	-0.175923
C	-5.742944	-0.329095	0.459573
H	1.545081	0.165488	-2.027338
H	-0.325700	2.029185	1.348472
H	1.738155	1.766057	2.638905
H	-1.140535	-0.844466	0.362008
H	-5.048291	1.842498	-1.038320
H	-3.372628	-1.506432	1.080873
H	3.605545	-4.821613	0.444783
H	4.000797	-4.349989	-1.223772
H	5.155206	-4.022475	0.092026

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722056
S2	C27	1.772846
S2	O8	1.474288
S2	O9	1.473462
S2	N12	1.610443
F3	C28	1.336258
F4	C28	1.341572
F5	C28	1.337338
O6	C19	1.357775
O6	C15	1.365569
O7	C18	1.231546
O10	N13	1.209644
O11	N13	1.209481
N12	C18	1.328354
N13	C16	1.445382
C14	C16	1.390383
C14	C17	1.386965
C14	C18	1.511536
C15	C20	1.389640
C15	C17	1.383398
C16	C21	1.388946
C17	H29	1.082478
C19	C23	1.390936
C19	C24	1.387772
C20	H30	1.081771
C20	C21	1.378156
C21	H31	1.080231
C22	C28	1.495964
C22	C26	1.389898
C22	C25	1.387554
C23	C25	1.383190
C24	H32	1.082636
C24	C26	1.382638
C25	H33	1.081575
C26	H34	1.081372
C27	H35	1.089036
C27	H37	1.087363
C27	H36	1.087451

Solvation input


CPCM Dielectric	-0.12692339Eh
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	-2296.05154957	Eh
Nuclear Repulsion	3017.79544547	Eh
Electronic Energy	-5313.84699504	Eh
One Electron Energy	-9188.60154002	Eh
Two Electron Energy	3874.75454498	Eh
Potential Energy	-4585.31934544	Eh
Kinetic Energy	2289.26779587	Eh
Virial Ratio	2.00296329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.91476	-34.51942	-7.60467
y	-11.76528	12.55187	0.78658
z	2.72455	-2.19432	0.53023
μ [Debye]			19.47933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05154957	Eh
Dispersion correction	-0.02124353	Eh
Final Single Point Energy	-2296.07279311	Eh
CPCM Dielectric	-0.12692339	Eh
Nuclear Repulsion	3017.79544547	Eh

Report data

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