Triflumezopyrim_CONF4_gas

Title:	Triflumezopyrim_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352490
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_CONF4_gas
F	4.974981	1.083047	-2.359279
F	3.280792	2.358400	-2.000557
F	5.093973	2.628095	-0.871054
O	-0.113214	1.350003	1.012490
O	0.931492	-3.213056	0.554201
N	-1.736462	-0.232297	1.010832
N	-1.238149	-2.473924	0.662273
N	-3.340876	2.223191	-2.162643
N	-5.422197	1.859496	-1.103932
C	-2.156749	-1.491496	0.822148
C	0.589230	-0.880564	0.763208
C	-2.699139	0.833561	1.271432
C	-0.353751	0.161360	0.929584
C	0.240472	-2.225372	0.664016
C	2.018666	-0.525875	0.675492
C	-3.519575	-1.848364	0.784315
C	-1.607325	-3.764520	0.477170
C	-3.400002	1.329293	0.039168
C	2.453591	0.416013	-0.255396
C	-3.888101	-3.151285	0.594926
C	2.962242	-1.135436	1.494824
C	-2.912177	-4.140872	0.438211
C	3.796332	0.735277	-0.363904
C	4.306438	-0.812219	1.389557
C	4.731467	0.120755	0.462122
C	-2.714246	1.777434	-1.087102
C	-4.781468	1.410962	-0.036176
C	4.277678	1.705661	-1.397625
C	-4.664428	2.238159	-2.119086
H	-2.133459	1.644369	1.725775
H	-3.421568	0.495586	2.017103
H	-4.277255	-1.089995	0.881187
H	-0.777813	-4.446045	0.365930
H	1.729999	0.890945	-0.901658
H	-4.938382	-3.406485	0.560838
H	2.645857	-1.867740	2.224725
H	-3.169351	-5.177382	0.284324
H	5.026801	-1.293321	2.037540
H	5.782993	0.364771	0.386270
H	-1.630036	1.787726	-1.114396
H	-5.401353	1.106286	0.804992
H	-5.176696	2.601299	-3.002612

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	1.341141
F2	C28	1.335431
F3	C28	1.339589
O4	C13	1.215567
O5	C14	1.210408
N6	C12	1.459696
N6	C10	1.340830
N6	C13	1.439950
N7	C14	1.499367
N7	C17	1.355062
N7	C10	1.354456
N8	C26	1.322177
N8	C29	1.324353
N9	C29	1.322171
N9	C27	1.323563
C10	C16	1.409284
C11	C13	1.415097
C11	C14	1.392832
C11	C15	1.475393
C12	C18	1.501810
C12	H30	1.088040
C12	H31	1.091859
C15	C21	1.390397
C15	C19	1.393867
C16	H32	1.076377
C16	C20	1.367217
C17	C22	1.358601
C17	H33	1.079324
C18	C26	1.392687
C18	C27	1.385927
C19	C23	1.384434
C19	H34	1.080185
C20	H35	1.081378
C20	C22	1.398667
C21	C24	1.386511
C21	H36	1.081260
C22	H37	1.078968
C23	C28	1.497304
C23	C25	1.390839
C24	H38	1.081787
C24	C25	1.382471
C25	H39	1.082130
C26	H40	1.084602
C27	H41	1.088416
C29	H42	1.083931

Total SCF energy

	Value	Units
Total Energy	-1439.10052247	Eh
Nuclear Repulsion	2681.55863602	Eh
Electronic Energy	-4120.65915849	Eh
One Electron Energy	-7297.62404248	Eh
Two Electron Energy	3176.96488399	Eh
Potential Energy	-2872.69108592	Eh
Kinetic Energy	1433.59056345	Eh
Virial Ratio	2.00384347
Dispersion correction	-0.021163424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.15310	23.84068	-3.31242
y	-13.16438	10.89232	-2.27206
z	11.30639	-9.91129	1.39511
μ [Debye]			10.80808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.10052247	Eh
Final Single Point Energy	-1439.12168589
Nuclear Repulsion	2681.55863602	Eh
Dispersion correction	-0.021163424	Eh

Report data

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