Triflumezopyrim_CONF5_water

Title:	Triflumezopyrim_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352479
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_CONF5_water
F	5.331568	-1.288918	0.203516
F	5.574829	-0.155158	-1.603110
F	6.464330	0.538105	0.227060
O	-0.494630	1.774918	-1.348073
O	1.027512	-1.766429	1.321370
N	-1.808795	-0.032064	-0.942855
N	-1.017186	-1.852712	0.291393
N	-6.280257	1.450896	-0.054650
N	-4.640523	1.751752	1.621444
C	-1.999257	-1.272395	-0.441398
C	0.418735	0.057960	-0.036739
C	-2.937989	0.658579	-1.555972
C	-0.595108	0.679446	-0.802983
C	0.250758	-1.176361	0.581074
C	1.708865	0.751829	0.139457
C	-3.182563	-1.994093	-0.660089
C	-1.163141	-3.107432	0.798461
C	-3.988721	1.039989	-0.552998
C	2.898801	0.090621	-0.152918
C	-3.323580	-3.256689	-0.152294
C	1.778105	2.063578	0.610802
C	-2.291420	-3.831586	0.595266
C	4.123571	0.718865	0.033640
C	2.999772	2.696404	0.771821
C	4.181688	2.029384	0.487336
C	-5.329244	1.086222	-0.903925
C	-3.700075	1.386793	0.757897
C	5.372140	-0.040073	-0.281112
C	-5.883240	1.769602	1.167747
H	-3.362302	0.053764	-2.357170
H	-2.541646	1.549767	-2.035069
H	-3.982951	-1.568116	-1.242198
H	-0.323091	-3.478333	1.361534
H	2.859250	-0.921392	-0.535695
H	-4.235765	-3.805298	-0.340197
H	0.869780	2.591689	0.868270
H	-2.369987	-4.825798	1.007221
H	3.035721	3.715108	1.133268
H	5.127158	2.534732	0.627687
H	-5.643321	0.816673	-1.906818
H	-2.684126	1.370634	1.137784
H	-6.654405	2.062923	1.869357

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	1.340196
F2	C28	1.342388
F3	C28	1.336191
O4	C13	1.227712
O5	C14	1.224567
N6	C12	1.458760
N6	C10	1.351353
N6	C13	1.413806
N7	C14	1.465963
N7	C17	1.361155
N7	C10	1.355807
N8	C26	1.326153
N8	C29	1.324179
N9	C27	1.327912
N9	C29	1.323067
C10	C16	1.403170
C11	C13	1.414656
C11	C14	1.390488
C11	C15	1.475444
C12	H31	1.086664
C12	C18	1.501822
C12	H30	1.089844
C15	C21	1.395581
C15	C19	1.392346
C16	H32	1.077464
C16	C20	1.368170
C17	C22	1.355987
C17	H33	1.077174
C18	C27	1.386375
C18	C26	1.386466
C19	H34	1.082706
C19	C23	1.389085
C20	H35	1.080907
C20	C22	1.398108
C21	C24	1.385231
C21	H36	1.081779
C22	H37	1.079045
C23	C25	1.388048
C23	C28	1.494651
C24	H38	1.081524
C24	C25	1.386641
C25	H39	1.081198
C26	H40	1.084940
C27	H41	1.084771
C29	H42	1.083046

Solvation input


CPCM Dielectric	-0.06814213Eh
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	-1439.13764941	Eh
Nuclear Repulsion	2675.71383734	Eh
Electronic Energy	-4114.85148674	Eh
One Electron Energy	-7286.13973344	Eh
Two Electron Energy	3171.28824670	Eh
Potential Energy	-2872.67964969	Eh
Kinetic Energy	1433.54200028	Eh
Virial Ratio	2.00390337
Dispersion correction	-0.021492169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.78653	30.16453	-4.62200
y	0.80189	-3.63407	-2.83218
z	0.83417	-1.88563	-1.05146
μ [Debye]			14.03517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.13764941	Eh
Final Single Point Energy	-1439.15914157
CPCM Dielectric	-0.06814213	Eh
Nuclear Repulsion	2675.71383734	Eh
Dispersion correction	-0.021492169	Eh

Report data

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