trifludimoxazin_CONF2_water

Title:	trifludimoxazin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362391
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_CONF2_water
S	6.004921	0.497854	-0.421224
F	0.862333	-2.370688	1.489908
F	-5.741132	-0.921445	0.401730
F	-4.447632	-1.533378	-1.218725
O	-3.657374	-1.266146	0.843975
O	1.882788	-2.005898	-1.366245
O	1.569957	1.516452	1.431667
O	-5.201409	1.412666	-0.710157
N	1.714843	-0.236355	0.017657
N	-2.960825	1.009990	-0.547582
N	3.779593	-0.844157	-0.866163
N	3.592775	1.053554	0.488627
C	-1.966356	0.114209	-0.122308
C	0.331010	-0.500046	0.194071
C	-2.334661	-1.008019	0.613321
C	-0.619097	0.340595	-0.355498
C	-0.068043	-1.584680	0.952751
C	-1.401254	-1.873006	1.146389
C	2.429602	-1.098368	-0.787902
C	2.251362	0.832911	0.706766
C	-4.268718	0.677853	-0.478290
C	-4.519689	-0.785257	-0.096909
C	-2.583329	2.369560	-0.925511
C	4.390519	0.224553	-0.259460
C	4.597965	-1.758357	-1.660007
C	4.202806	2.213913	1.134798
C	-1.901934	3.060886	0.161006
C	-1.313128	3.611069	1.050894
H	-0.283371	1.177090	-0.951989
H	-1.710221	-2.737209	1.719807
H	-1.950753	2.340598	-1.814318
H	-3.485618	2.907173	-1.209379
H	5.051705	-1.230194	-2.494124
H	3.973161	-2.555700	-2.041039
H	5.380645	-2.185873	-1.039792
H	3.432238	2.793323	1.626507
H	4.690549	2.834950	0.389253
H	4.936908	1.895360	1.870187
H	-0.801889	4.103031	1.848276

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	1.645343
F2	C17	1.331145
F3	C22	1.326315
F4	C22	1.350314
O5	C15	1.367260
O5	C22	1.363856
O6	C19	1.207103
O7	C20	1.207072
O8	C21	1.209804
N9	C20	1.380599
N9	C19	1.379446
N9	C14	1.419735
N10	C21	1.351185
N10	C23	1.460741
N10	C13	1.404368
N11	C19	1.375945
N11	C25	1.461398
N11	C24	1.372392
N12	C20	1.376829
N12	C24	1.372324
N12	C26	1.461543
C13	C16	1.385906
C13	C15	1.391472
C14	C17	1.382487
C14	C16	1.382536
C15	C18	1.379715
C16	H29	1.080850
C17	C18	1.377708
C18	H30	1.082181
C21	C22	1.532687
C23	H31	1.091315
C23	H32	1.087996
C23	C27	1.456966
C25	H35	1.086289
C25	H33	1.086548
C25	H34	1.082276
C26	H38	1.086820
C26	H36	1.082252
C26	H37	1.086010
C27	C28	1.200539
C28	H39	1.067338

Solvation input


CPCM Dielectric	-0.04864585Eh
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	-1834.12939006	Eh
Nuclear Repulsion	2894.84049303	Eh
Electronic Energy	-4728.96988308	Eh
One Electron Energy	-8273.37371085	Eh
Two Electron Energy	3544.40382776	Eh
Potential Energy	-3662.18270913	Eh
Kinetic Energy	1828.05331907	Eh
Virial Ratio	2.00332379
Dispersion correction	-0.021077377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.45191	-24.36916	2.08275
y	13.22017	-12.50467	0.71550
z	-2.63458	2.38163	-0.25295
μ [Debye]			5.63442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.12939006	Eh
Final Single Point Energy	-1834.15046743
CPCM Dielectric	-0.04864585	Eh
Nuclear Repulsion	2894.84049303	Eh
Dispersion correction	-0.021077377	Eh

Report data

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