Triflumezopyrim_CONF4_water

Title:	Triflumezopyrim_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352480
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_water
F	5.367097	1.560410	-1.914407
F	3.375574	2.359402	-2.025446
F	4.685284	2.953787	-0.428597
O	0.011200	1.329068	1.308181
O	0.862618	-3.113982	0.081978
N	-1.684921	-0.169259	1.113708
N	-1.265549	-2.401170	0.555755
N	-3.439163	1.457885	-2.351007
N	-5.337459	2.038566	-1.066570
C	-2.142985	-1.419407	0.880421
C	0.582494	-0.859895	0.698468
C	-2.649295	0.912473	1.291006
C	-0.316076	0.172994	1.052388
C	0.174742	-2.159419	0.422984
C	2.020721	-0.541374	0.605230
C	-3.505724	-1.744233	0.969796
C	-1.689210	-3.674627	0.325106
C	-3.370119	1.248800	0.017530
C	2.468270	0.477581	-0.236012
C	-3.926213	-3.025387	0.740027
C	2.959671	-1.250331	1.350109
C	-2.998684	-4.017253	0.407417
C	3.819628	0.777469	-0.322305
C	4.311862	-0.953646	1.257244
C	4.750296	0.061564	0.424978
C	-2.790667	1.139250	-1.237545
C	-4.675956	1.712994	0.036392
C	4.303408	1.906322	-1.176422
C	-4.681000	1.892521	-2.206792
H	-2.095060	1.777141	1.645371
H	-3.352258	0.663062	2.085528
H	-4.230879	-0.992379	1.232881
H	-0.916822	-4.382823	0.076560
H	1.747014	1.022241	-0.830095
H	-4.977716	-3.262216	0.821547
H	2.634059	-2.035234	2.020559
H	-3.297349	-5.036921	0.219056
H	5.027290	-1.514041	1.843885
H	5.807416	0.287563	0.369160
H	-1.775967	0.776803	-1.363722
H	-5.207174	1.817723	0.976579
H	-5.213901	2.152394	-3.113087

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	1.340042
F2	C28	1.336787
F3	C28	1.342481
O4	C13	1.228433
O5	C14	1.225010
N6	C10	1.351708
N6	C12	1.459999
N6	C13	1.412315
N7	C14	1.466462
N7	C10	1.356157
N7	C17	1.361756
N8	C29	1.323581
N8	C26	1.327356
N9	C29	1.323773
N9	C27	1.326691
C10	C16	1.403765
C11	C13	1.414053
C11	C14	1.389574
C11	C15	1.476024
C12	C18	1.501481
C12	H30	1.086463
C12	H31	1.089783
C15	C21	1.392513
C15	C19	1.395083
C16	H32	1.077194
C16	C20	1.367831
C17	C22	1.356057
C17	H33	1.076986
C18	C27	1.386017
C18	C26	1.386715
C19	C23	1.386920
C19	H34	1.081573
C20	H35	1.080922
C20	C22	1.398119
C21	C24	1.387468
C21	H36	1.082404
C22	H37	1.079075
C23	C28	1.495951
C23	C25	1.391796
C24	H38	1.081678
C24	C25	1.384031
C25	H39	1.082448
C26	H40	1.084852
C27	H41	1.084948
C29	H42	1.083000

Solvation input


CPCM Dielectric	-0.06912914Eh
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	-1439.13807273	Eh
Nuclear Repulsion	2690.93175246	Eh
Electronic Energy	-4130.06982519	Eh
One Electron Energy	-7316.71372629	Eh
Two Electron Energy	3186.64390109	Eh
Potential Energy	-2872.66327008	Eh
Kinetic Energy	1433.52519734	Eh
Virial Ratio	2.00391544
Dispersion correction	-0.021565994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.37649	22.39339	-4.98311
y	-14.43391	11.31454	-3.11937
z	10.04222	-7.92731	2.11491
μ [Debye]			15.88057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.13807273	Eh
Final Single Point Energy	-1439.15963873
CPCM Dielectric	-0.06912914	Eh
Nuclear Repulsion	2690.93175246	Eh
Dispersion correction	-0.021565994	Eh

Report data

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