trifludimoxazin_CONF5_water

Title:	trifludimoxazin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362388
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_CONF5_water
S	6.045160	0.513776	-0.078648
F	0.907639	-2.504936	1.261342
F	-4.442255	0.006514	1.655756
F	-5.702482	-1.067811	0.264396
O	-3.609660	-1.586983	0.350530
O	1.899097	-1.442264	-1.855828
O	1.594776	0.900576	1.977449
O	-5.183507	1.186011	-1.046951
N	1.740237	-0.233597	0.037690
N	-2.950491	0.751128	-0.923042
N	3.800421	-0.513259	-1.003426
N	3.638288	0.724120	0.977675
C	-1.937914	-0.035231	-0.350843
C	0.357127	-0.547141	0.116026
C	-2.292736	-1.223253	0.283265
C	-0.593649	0.298266	-0.425464
C	-0.030258	-1.716820	0.740577
C	-1.357530	-2.070607	0.838799
C	2.450737	-0.782886	-1.008291
C	2.284172	0.495318	1.073125
C	-4.250166	0.556681	-0.604522
C	-4.491250	-0.551365	0.426431
C	-2.604304	1.856270	-1.810046
C	4.425588	0.226930	-0.030987
C	4.606016	-1.063715	-2.091423
C	4.268975	1.516989	2.030943
C	-2.172383	3.037064	-1.073119
C	-1.792461	3.998104	-0.462189
H	-0.257825	1.209009	-0.900615
H	-1.661733	-2.985793	1.329711
H	-1.822658	1.526615	-2.496116
H	-3.469968	2.090619	-2.426897
H	3.961860	-1.606413	-2.771115
H	5.356702	-1.741551	-1.694271
H	5.099425	-0.261638	-2.632886
H	4.762500	2.382925	1.599322
H	5.001609	0.917360	2.564307
H	3.509736	1.851978	2.725815
H	-1.458875	4.855458	0.079070

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	1.645468
F2	C17	1.331155
F3	C22	1.350877
F4	C22	1.326671
O5	C22	1.362155
O5	C15	1.367886
O6	C19	1.207230
O7	C20	1.207188
O8	C21	1.209514
N9	C20	1.378154
N9	C19	1.378624
N9	C14	1.420366
N10	C21	1.352191
N10	C23	1.458753
N10	C13	1.403953
N11	C19	1.376361
N11	C25	1.461411
N11	C24	1.372717
N12	C24	1.372748
N12	C20	1.376623
N12	C26	1.461431
C13	C16	1.387024
C13	C15	1.392619
C14	C17	1.381405
C14	C16	1.382715
C15	C18	1.378854
C16	H29	1.080740
C17	C18	1.377122
C18	H30	1.082173
C21	C22	1.532564
C23	C27	1.457358
C23	H32	1.088485
C23	H31	1.091025
C25	H34	1.086610
C25	H35	1.086261
C25	H33	1.082330
C26	H36	1.086144
C26	H37	1.086639
C26	H38	1.082363
C27	C28	1.200489
C28	H39	1.067378

Solvation input


CPCM Dielectric	-0.04849433Eh
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	-1834.13002897	Eh
Nuclear Repulsion	2881.19178352	Eh
Electronic Energy	-4715.32181249	Eh
One Electron Energy	-8245.90759519	Eh
Two Electron Energy	3530.58578270	Eh
Potential Energy	-3662.18177922	Eh
Kinetic Energy	1828.05175025	Eh
Virial Ratio	2.00332500
Dispersion correction	-0.020465781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.14082	-24.06329	2.07753
y	11.00636	-10.66442	0.34194
z	-7.35397	6.58556	-0.76841
μ [Debye]			5.69698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.13002897	Eh
Final Single Point Energy	-1834.15049475
CPCM Dielectric	-0.04849433	Eh
Nuclear Repulsion	2881.19178352	Eh
Dispersion correction	-0.020465781	Eh

Report data

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