Triflumezopyrim_CONF8_water

Title:	Triflumezopyrim_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352476
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_CONF8_water
F	4.410092	1.454564	-2.464822
F	3.403299	2.908965	-1.248017
F	5.458855	2.408259	-0.850855
O	-0.010480	1.322824	1.344509
O	0.910172	-3.088185	0.058861
N	-1.684955	-0.196547	1.121069
N	-1.232108	-2.411418	0.521592
N	-3.449896	1.522501	-2.299972
N	-5.357241	2.041382	-1.002518
C	-2.125178	-1.446443	0.854217
C	0.594341	-0.851170	0.714833
C	-2.664143	0.867041	1.325450
C	-0.319922	0.165664	1.073601
C	0.206093	-2.149501	0.410152
C	2.030054	-0.518878	0.635409
C	-3.485072	-1.789147	0.914345
C	-1.636371	-3.684623	0.258754
C	-3.384322	1.236575	0.060771
C	2.475850	0.503590	-0.197246
C	-3.886566	-3.069791	0.649879
C	2.970829	-1.226801	1.382523
C	-2.942447	-4.044441	0.313073
C	3.828192	0.811595	-0.275357
C	4.320450	-0.925333	1.294513
C	4.759151	0.095336	0.465722
C	-2.801073	1.173587	-1.195474
C	-4.695076	1.686807	0.091021
C	4.275472	1.894417	-1.203219
C	-4.695915	1.940975	-2.145106
H	-2.123488	1.727109	1.710513
H	-3.368352	0.582782	2.107349
H	-4.223737	-1.050831	1.178116
H	-0.850908	-4.377496	0.008141
H	1.755929	1.048440	-0.794421
H	-4.936716	-3.319386	0.706370
H	2.644483	-2.013921	2.049941
H	-3.225917	-5.063228	0.098394
H	5.037074	-1.483204	1.881964
H	5.815039	0.322657	0.412389
H	-1.782546	0.825815	-1.330846
H	-5.229777	1.754844	1.032601
H	-5.230552	2.222561	-3.043950

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	1.342846
F2	C28	1.338656
F3	C28	1.337382
O4	C13	1.228074
O5	C14	1.224851
N6	C10	1.351757
N6	C12	1.460069
N6	C13	1.413069
N7	C14	1.466097
N7	C10	1.356241
N7	C17	1.361456
N8	C29	1.323506
N8	C26	1.327640
N9	C29	1.323987
N9	C27	1.326655
C10	C16	1.403700
C11	C13	1.413698
C11	C14	1.388967
C11	C15	1.475804
C12	C18	1.501541
C12	H30	1.086415
C12	H31	1.089991
C15	C21	1.394415
C15	C19	1.391937
C16	H32	1.077178
C16	C20	1.367914
C17	C22	1.355822
C17	H33	1.076955
C18	C27	1.386254
C18	C26	1.386470
C19	H34	1.082481
C19	C23	1.389171
C20	H35	1.080881
C20	C22	1.398121
C21	C24	1.385679
C21	H36	1.082361
C22	H37	1.079059
C23	C28	1.494487
C23	C25	1.388852
C24	H38	1.081605
C24	C25	1.386044
C25	H39	1.081397
C26	H40	1.084743
C27	H41	1.084946
C29	H42	1.083073

Solvation input


CPCM Dielectric	-0.06933360Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1439.13816223	Eh
Nuclear Repulsion	2691.94247968	Eh
Electronic Energy	-4131.08064191	Eh
One Electron Energy	-7318.76945508	Eh
Two Electron Energy	3187.68881317	Eh
Potential Energy	-2872.67668750	Eh
Kinetic Energy	1433.53852527	Eh
Virial Ratio	2.00390616
Dispersion correction	-0.021550270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10291	22.19765	-4.90525
y	-14.40310	11.21277	-3.19033
z	10.27062	-8.19231	2.07830
μ [Debye]			15.78353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.13816223	Eh
Final Single Point Energy	-1439.1597125
CPCM Dielectric	-0.0693336	Eh
Nuclear Repulsion	2691.94247968	Eh
Dispersion correction	-0.021550270	Eh

Report data

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