trifludimoxazin_CONF6_water

Title:	trifludimoxazin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362387
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_CONF6_water
S	6.020660	0.389835	-0.459973
F	0.880089	-2.148633	1.749319
F	-5.722607	-0.950619	0.439501
F	-4.340308	-1.721167	-1.036434
O	-3.644988	-1.140290	0.994214
O	1.707700	-1.637663	-1.678190
O	1.751005	1.154728	1.853388
O	-5.215811	1.244121	-0.952856
N	1.720355	-0.199953	0.054174
N	-2.971030	0.932669	-0.681378
N	3.685414	-0.654487	-1.101583
N	3.709315	0.786911	0.743508
C	-1.962930	0.123072	-0.131291
C	0.335182	-0.433081	0.263300
C	-2.323238	-0.902906	0.738262
C	-0.615312	0.340454	-0.376132
C	-0.057109	-1.429862	1.135964
C	-1.387672	-1.692779	1.373185
C	2.335801	-0.891818	-0.966576
C	2.359450	0.624242	0.955706
C	-4.272106	0.574079	-0.600984
C	-4.489547	-0.831681	-0.032179
C	-2.620912	2.227133	-1.259325
C	4.402342	0.165489	-0.265505
C	4.389248	-1.329078	-2.190613
C	4.438329	1.660228	1.660540
C	-1.997922	3.110293	-0.282602
C	-1.460453	3.824226	0.518933
H	-0.279238	1.110888	-1.055529
H	-1.693702	-2.483401	2.045749
H	-1.958473	2.079490	-2.114019
H	-3.528402	2.681374	-1.651136
H	4.858018	-0.594787	-2.839651
H	3.681034	-1.910147	-2.766901
H	5.152816	-1.991391	-1.791814
H	5.200626	1.095093	2.189801
H	3.744609	2.078896	2.378194
H	4.910160	2.468513	1.109228
H	-0.978178	4.462874	1.225314

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	1.645327
F2	C17	1.330855
F3	C22	1.325543
F4	C22	1.349810
O5	C15	1.367072
O5	C22	1.364552
O6	C19	1.207141
O7	C20	1.207250
O8	C21	1.209690
N9	C20	1.378586
N9	C19	1.378181
N9	C14	1.420136
N10	C21	1.351980
N10	C23	1.460220
N10	C13	1.405101
N11	C19	1.376956
N11	C25	1.461657
N11	C24	1.373089
N12	C24	1.372792
N12	C20	1.376090
N12	C26	1.461195
C13	C16	1.386822
C13	C15	1.392327
C14	C17	1.381668
C14	C16	1.382269
C15	C18	1.379243
C16	H29	1.080784
C17	C18	1.376879
C18	H30	1.082164
C21	C22	1.531986
C23	H31	1.091387
C23	H32	1.087837
C23	C27	1.456735
C25	H33	1.086360
C25	H34	1.082274
C25	H35	1.086616
C26	H38	1.086229
C26	H36	1.086550
C26	H37	1.082385
C27	C28	1.200430
C28	H39	1.067443

Solvation input


CPCM Dielectric	-0.04831349Eh
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	-1834.12943644	Eh
Nuclear Repulsion	2888.93795837	Eh
Electronic Energy	-4723.06739481	Eh
One Electron Energy	-8261.48280286	Eh
Two Electron Energy	3538.41540805	Eh
Potential Energy	-3662.18427663	Eh
Kinetic Energy	1828.05484019	Eh
Virial Ratio	2.00332298
Dispersion correction	-0.020727545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17324	-24.13681	2.03643
y	12.93665	-12.20340	0.73325
z	-4.12532	3.79473	-0.33059
μ [Debye]			5.56532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.12943644	Eh
Final Single Point Energy	-1834.15016398
CPCM Dielectric	-0.04831349	Eh
Nuclear Repulsion	2888.93795837	Eh
Dispersion correction	-0.020727545	Eh

Report data

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