trifludimoxazin_CONF4_gas

Title:	trifludimoxazin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362400
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_gas
S	6.050211	0.519244	0.270296
F	0.862335	-2.738677	0.444697
F	-4.311531	-0.422176	1.911688
F	-5.722281	-0.965133	0.362397
O	-3.646282	-1.488297	0.083192
O	1.964912	-1.082998	-1.947502
O	1.514438	0.759616	2.150353
O	-5.205240	1.578731	-0.268714
N	1.726234	-0.171027	0.103417
N	-2.965693	1.147041	-0.263700
N	3.834532	-0.327314	-0.882421
N	3.594949	0.659756	1.223135
C	-1.960201	0.189701	-0.072884
C	0.341548	-0.486600	0.089848
C	-2.329928	-1.143094	0.097019
C	-0.609590	0.502351	-0.083535
C	-0.058886	-1.797134	0.265741
C	-1.393472	-2.140784	0.270213
C	2.475844	-0.569741	-0.992090
C	2.228258	0.441261	1.239994
C	-4.280291	0.846378	-0.045861
C	-4.491215	-0.539555	0.579251
C	-2.625832	2.479355	-0.737401
C	4.428314	0.272473	0.201159
C	4.681781	-0.747144	-1.994020
C	4.182685	1.316353	2.386334
C	-2.040007	2.464791	-2.071153
C	-1.548455	2.454064	-3.164206
H	-0.271173	1.516792	-0.233177
H	-1.704473	-3.166967	0.408984
H	-3.541276	3.069435	-0.738392
H	-1.945714	2.957429	-0.026938
H	5.422927	-1.462273	-1.646266
H	5.203343	0.111003	-2.410433
H	4.057545	-1.203269	-2.752238
H	3.388594	1.578029	3.074543
H	4.715049	2.211746	2.076307
H	4.889195	0.649856	2.874832
H	-1.121436	2.439049	-4.138218

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	1.642019
F2	C17	1.329352
F3	C22	1.349612
F4	C22	1.320479
O5	C15	1.360935
O5	C22	1.363854
O6	C19	1.198873
O7	C20	1.199851
O8	C21	1.200639
N9	C19	1.386010
N9	C14	1.420256
N9	C20	1.385183
N10	C21	1.366023
N10	C23	1.454290
N10	C13	1.401401
N11	C19	1.384497
N11	C25	1.459363
N11	C24	1.373487
N12	C24	1.374380
N12	C20	1.384149
N12	C26	1.459310
C13	C16	1.386367
C13	C15	1.393523
C14	C17	1.381588
C14	C16	1.383022
C15	C18	1.379250
C16	H29	1.079819
C17	C18	1.378127
C18	H30	1.081217
C21	C22	1.534948
C23	H32	1.093560
C23	H31	1.089143
C23	C27	1.456811
C25	H34	1.087126
C25	H33	1.087033
C25	H35	1.082874
C26	H37	1.086856
C26	H38	1.087200
C26	H36	1.082906
C27	C28	1.198542
C28	H39	1.063612

Total SCF energy

	Value	Units
Total Energy	-1834.11116302	Eh
Nuclear Repulsion	2883.81064392	Eh
Electronic Energy	-4717.92180695	Eh
One Electron Energy	-8251.83413252	Eh
Two Electron Energy	3533.91232557	Eh
Potential Energy	-3662.26562136	Eh
Kinetic Energy	1828.15445834	Eh
Virial Ratio	2.00325832
Dispersion correction	-0.020450792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.12119	-24.84763	1.27356
y	11.89747	-11.43567	0.46180
z	-6.02503	5.68194	-0.34309
μ [Debye]			3.55208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.11116302	Eh
Final Single Point Energy	-1834.13161382
Nuclear Repulsion	2883.81064392	Eh
Dispersion correction	-0.020450792	Eh

Report data

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