Triflumezopyrim_CONF1_gas

Title:	Triflumezopyrim_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352492
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H13F3N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Triflumezopyrim_CONF1_gas
F	6.344687	0.120644	0.311888
F	5.273791	-0.837758	-1.291312
F	5.893662	1.213125	-1.480763
O	-0.581306	1.790863	-0.848426
O	1.171511	-2.211547	0.891801
N	-1.816510	-0.108744	-0.799106
N	-1.013710	-2.044967	0.201037
N	-4.666211	2.367416	1.276032
N	-6.273033	1.444133	-0.190119
C	-2.028502	-1.366559	-0.385482
C	0.454208	-0.117865	0.055758
C	-2.860555	0.612372	-1.517650
C	-0.600829	0.616658	-0.535870
C	0.352818	-1.458825	0.415644
C	1.729399	0.583597	0.302385
C	-3.266743	-2.022610	-0.533506
C	-1.173954	-3.317678	0.636940
C	-3.951495	1.144272	-0.633183
C	2.922992	0.104071	-0.233628
C	-3.424653	-3.306667	-0.091141
C	1.760313	1.744895	1.066637
C	-2.355361	-3.977633	0.510980
C	4.113934	0.778213	-0.016055
C	2.952902	2.412270	1.294392
C	4.132805	1.935668	0.754406
C	-3.696411	1.886209	0.516570
C	-5.291876	0.964242	-0.937377
C	5.401386	0.309353	-0.620494
C	-5.907425	2.120609	0.885643
H	-3.274395	-0.030731	-2.297241
H	-2.362378	1.438037	-2.022283
H	-4.102113	-1.504005	-0.972131
H	-0.288098	-3.744445	1.082249
H	2.905997	-0.796530	-0.830709
H	-4.384108	-3.792841	-0.203524
H	0.844280	2.130496	1.492608
H	-2.449023	-4.989157	0.874677
H	2.960319	3.311236	1.895855
H	5.059125	2.465721	0.933544
H	-2.680576	2.108306	0.825090
H	-5.588544	0.411612	-1.826667
H	-6.702099	2.514435	1.508720

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.339688
F2	C28	1.334969
F3	C28	1.341343
O4	C13	1.215249
O5	C14	1.209783
N6	C10	1.340941
N6	C12	1.458199
N6	C13	1.439924
N7	C14	1.502337
N7	C17	1.354800
N7	C10	1.354269
N8	C26	1.322443
N8	C29	1.324360
N9	C27	1.323389
N9	C29	1.322329
C10	C16	1.409097
C11	C13	1.415150
C11	C15	1.476139
C11	C14	1.392110
C12	C18	1.501782
C12	H31	1.088374
C12	H30	1.092066
C15	C19	1.393528
C15	C21	1.390557
C16	H32	1.076655
C16	C20	1.367269
C17	C22	1.359091
C17	H33	1.079431
C18	C26	1.391930
C18	C27	1.386206
C19	H34	1.080683
C19	C23	1.385694
C20	H35	1.081457
C20	C22	1.398617
C21	C24	1.385471
C21	H36	1.081321
C22	H37	1.078994
C23	C25	1.390564
C23	C28	1.497568
C24	H38	1.081643
C24	C25	1.382355
C25	H39	1.082181
C26	H40	1.084635
C27	H41	1.088232
C29	H42	1.083896

Total SCF energy

	Value	Units
Total Energy	-1439.10050078	Eh
Nuclear Repulsion	2660.78992286	Eh
Electronic Energy	-4099.89042364	Eh
One Electron Energy	-7255.98521663	Eh
Two Electron Energy	3156.09479298	Eh
Potential Energy	-2872.68736542	Eh
Kinetic Energy	1433.58686463	Eh
Virial Ratio	2.00384604
Dispersion correction	-0.021149032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.11603	31.83388	-3.28215
y	-1.40803	-0.57032	-1.97834
z	3.36858	-3.71805	-0.34947
μ [Debye]			9.78130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.10050078	Eh
Final Single Point Energy	-1439.12164982
Nuclear Repulsion	2660.78992286	Eh
Dispersion correction	-0.021149032	Eh

Report data

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