Triflumezopyrim_CONF7_water

Title:	Triflumezopyrim_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352477
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_CONF7_water
F	6.107196	0.481094	1.134717
F	4.716897	1.582796	2.346397
F	4.504545	-0.543657	2.134567
O	-0.619571	1.895509	-1.152802
O	1.294893	-2.344556	-0.566210
N	-1.911315	0.028975	-1.090217
N	-0.979968	-2.067155	-0.642029
N	-3.978051	1.547608	2.292799
N	-5.946669	1.640299	0.987060
C	-2.073206	-1.289112	-0.840100
C	0.475699	-0.157094	-0.858951
C	-3.091918	0.857627	-1.305383
C	-0.654503	0.673516	-1.037944
C	0.385440	-1.533602	-0.688943
C	1.816164	0.459200	-0.836182
C	-3.339700	-1.891783	-0.781951
C	-1.099950	-3.399424	-0.389155
C	-3.859019	1.148170	-0.048316
C	2.662876	0.242032	0.248953
C	-3.455354	-3.230903	-0.527387
C	2.272044	1.253928	-1.886314
C	-2.310475	-4.006866	-0.322937
C	3.936612	0.790872	0.275131
C	3.540104	1.814965	-1.851798
C	4.381333	1.586801	-0.774896
C	-3.274796	1.259730	1.203452
C	-5.230556	1.348668	-0.090095
C	4.814117	0.573159	1.466191
C	-5.278277	1.726786	2.127040
H	-3.734578	0.387760	-2.049677
H	-2.751816	1.788296	-1.751852
H	-4.230809	-1.306880	-0.936150
H	-0.172439	-3.928046	-0.246096
H	2.308567	-0.355171	1.078306
H	-4.437316	-3.680535	-0.483943
H	1.639141	1.423925	-2.747457
H	-2.367417	-5.064421	-0.116657
H	3.879238	2.428335	-2.675756
H	5.369831	2.026555	-0.766492
H	-2.211076	1.107336	1.348210
H	-5.768063	1.264314	-1.028840
H	-5.854990	1.963103	3.012660

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	1.338060
F2	C28	1.342975
F3	C28	1.337849
O4	C13	1.227876
O5	C14	1.224669
N6	C12	1.458350
N6	C10	1.351340
N6	C13	1.413415
N7	C14	1.466703
N7	C10	1.356375
N7	C17	1.361353
N8	C26	1.328201
N8	C29	1.322939
N9	C27	1.325945
N9	C29	1.324304
C10	C16	1.403781
C11	C13	1.413969
C11	C15	1.475528
C11	C14	1.389901
C12	H31	1.086807
C12	C18	1.501025
C12	H30	1.089844
C15	C19	1.393413
C15	C21	1.393627
C16	C20	1.367999
C16	H32	1.077016
C17	C22	1.356002
C17	H33	1.077118
C18	C26	1.385888
C18	C27	1.386744
C19	H34	1.081671
C19	C23	1.387196
C20	C22	1.398094
C20	H35	1.080882
C21	C24	1.387058
C21	H36	1.082143
C22	H37	1.078989
C23	C25	1.390624
C23	C28	1.495339
C24	H38	1.081731
C24	C25	1.385440
C25	H39	1.081935
C26	H40	1.084287
C27	H41	1.085021
C29	H42	1.082943

Solvation input


CPCM Dielectric	-0.06876169Eh
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	-1439.13849965	Eh
Nuclear Repulsion	2676.40665449	Eh
Electronic Energy	-4115.54515414	Eh
One Electron Energy	-7287.67113352	Eh
Two Electron Energy	3172.12597938	Eh
Potential Energy	-2872.67146953	Eh
Kinetic Energy	1433.53296988	Eh
Virial Ratio	2.00391029
Dispersion correction	-0.021301038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.25522	26.48809	-4.76712
y	-3.57964	0.65635	-2.92329
z	-12.37399	10.31829	-2.05571
μ [Debye]			15.14387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.13849965	Eh
Final Single Point Energy	-1439.15980069
CPCM Dielectric	-0.06876169	Eh
Nuclear Repulsion	2676.40665449	Eh
Dispersion correction	-0.021301038	Eh

Report data

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