trifludimoxazin_CONF4_water

Title:	trifludimoxazin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11F3N4O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifludimoxazin_CONF4_water
S	6.054380	0.540111	0.205249
F	0.871960	-2.756111	0.472204
F	-4.520298	-0.506606	1.784539
F	-5.715578	-0.991247	0.048683
O	-3.624792	-1.511476	0.018662
O	1.924374	-1.100033	-1.891160
O	1.581505	0.692308	2.231481
O	-5.177590	1.561387	-0.382063
N	1.741587	-0.191146	0.162430
N	-2.941721	1.153584	-0.211797
N	3.823163	-0.367404	-0.865281
N	3.619384	0.696802	1.207765
C	-1.941160	0.185950	-0.021229
C	0.354336	-0.496157	0.163733
C	-2.309047	-1.151720	0.098148
C	-0.590632	0.501771	0.003651
C	-0.049845	-1.810073	0.307237
C	-1.381562	-2.156475	0.274434
C	2.467451	-0.588257	-0.942466
C	2.271988	0.418961	1.279788
C	-4.251224	0.832734	-0.111852
C	-4.517698	-0.573146	0.435673
C	-2.579126	2.498285	-0.646478
C	4.430194	0.277540	0.182837
C	4.649458	-0.831020	-1.978129
C	4.221525	1.419076	2.326378
C	-2.085691	2.516805	-2.016268
C	-1.672603	2.541024	-3.142787
H	-0.246131	1.520385	-0.107086
H	-1.695838	-3.186883	0.377116
H	-3.455030	3.136751	-0.553658
H	-1.834144	2.910450	0.034766
H	5.418229	-1.504406	-1.611062
H	5.120794	0.012203	-2.475582
H	4.026258	-1.359606	-2.687780
H	3.438096	1.778812	2.980989
H	4.784634	2.267820	1.951247
H	4.887530	0.768522	2.887094
H	-1.307648	2.562349	-4.145460

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C24	1.645426
F2	C17	1.331137
F3	C22	1.350509
F4	C22	1.326456
O5	C15	1.366355
O5	C22	1.360751
O6	C19	1.207008
O7	C20	1.207147
O8	C21	1.209175
N9	C19	1.380352
N9	C14	1.420387
N9	C20	1.379146
N10	C21	1.351936
N10	C23	1.458987
N10	C13	1.404904
N11	C19	1.375750
N11	C25	1.461552
N11	C24	1.372221
N12	C24	1.372469
N12	C20	1.377628
N12	C26	1.461352
C13	C15	1.392463
C13	C16	1.387187
C14	C17	1.382147
C14	C16	1.383637
C15	C18	1.378709
C16	H29	1.080980
C17	C18	1.376423
C18	H30	1.082152
C21	C22	1.532087
C23	H31	1.087870
C23	C27	1.456072
C23	H32	1.090400
C25	H34	1.086574
C25	H33	1.085908
C25	H35	1.082306
C26	H37	1.085441
C26	H38	1.086824
C26	H36	1.082445
C27	C28	1.200114
C28	H39	1.067239

Solvation input


CPCM Dielectric	-0.04856395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1834.12963049	Eh
Nuclear Repulsion	2880.50953511	Eh
Electronic Energy	-4714.63916560	Eh
One Electron Energy	-8244.52791949	Eh
Two Electron Energy	3529.88875389	Eh
Potential Energy	-3662.18859539	Eh
Kinetic Energy	1828.05896490	Eh
Virial Ratio	2.00332083
Dispersion correction	-0.020432355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.36695	-24.29921	2.06774
y	12.26664	-11.51304	0.75361
z	-5.37973	5.20164	-0.17809
μ [Debye]			5.61225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.12963049	Eh
Final Single Point Energy	-1834.15006284
CPCM Dielectric	-0.04856395	Eh
Nuclear Repulsion	2880.50953511	Eh
Dispersion correction	-0.020432355	Eh

Report data

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