Triflumezopyrim_CONF3_water

Title:	Triflumezopyrim_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352481
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_CONF3_water
F	4.295932	-0.224862	-2.494042
F	5.524695	1.469202	-1.999070
F	5.850751	-0.413221	-1.019715
O	-0.635519	1.981147	0.887955
O	1.301831	-2.286016	0.689591
N	-1.904416	0.109301	1.073097
N	-0.972027	-2.010783	0.770355
N	-6.000018	1.563591	-0.996271
N	-4.061546	1.431861	-2.343115
C	-2.064919	-1.225675	0.939569
C	0.476173	-0.082681	0.792058
C	-3.080068	0.950893	1.264057
C	-0.658191	0.753451	0.909864
C	0.390919	-1.469516	0.749816
C	1.811554	0.540404	0.717299
C	-3.327694	-1.837458	0.973549
C	-1.089963	-3.359157	0.622788
C	-3.881173	1.157969	0.012179
C	2.675773	0.230925	-0.331974
C	-3.441002	-3.193115	0.830474
C	2.245944	1.433565	1.694852
C	-2.297447	-3.976038	0.644081
C	3.941844	0.793518	-0.392681
C	3.508856	2.002873	1.626550
C	4.366560	1.684276	0.587434
C	-5.254230	1.338798	0.076830
C	-3.328560	1.211391	-1.257890
C	4.893602	0.408449	-1.479105
C	-5.360219	1.601468	-2.155061
H	-2.729375	1.908595	1.640051
H	-3.701692	0.531740	2.055094
H	-4.217650	-1.245821	1.108368
H	-0.164127	-3.893043	0.488629
H	2.340274	-0.447202	-1.104643
H	-4.420129	-3.650170	0.857644
H	1.600191	1.675411	2.528794
H	-2.352944	-5.046393	0.519036
H	3.830653	2.692179	2.395497
H	5.353184	2.128150	0.552565
H	-5.767987	1.294071	1.031472
H	-2.266888	1.065888	-1.422118
H	-5.960588	1.786150	-3.037195

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	1.337307
F2	C28	1.339343
F3	C28	1.342503
O4	C13	1.228101
O5	C14	1.224769
N6	C12	1.458390
N6	C10	1.351204
N6	C13	1.412321
N7	C14	1.466633
N7	C10	1.356260
N7	C17	1.361542
N8	C26	1.326001
N8	C29	1.324225
N9	C27	1.328002
N9	C29	1.323134
C10	C16	1.403579
C11	C13	1.414135
C11	C14	1.390095
C11	C15	1.475488
C12	C18	1.500616
C12	H30	1.086991
C12	H31	1.089883
C15	C19	1.394140
C15	C21	1.393571
C16	H32	1.077141
C16	C20	1.367887
C17	C22	1.356102
C17	H33	1.077128
C18	C26	1.386421
C18	C27	1.386113
C19	H34	1.081403
C19	C23	1.386770
C20	H35	1.080892
C20	C22	1.398366
C21	C24	1.386984
C21	H36	1.082102
C22	H37	1.079063
C23	C25	1.390848
C23	C28	1.494804
C24	H38	1.081654
C24	C25	1.384530
C25	H39	1.082436
C26	H40	1.085029
C27	H41	1.084108
C29	H42	1.082918

Solvation input


CPCM Dielectric	-0.06863352Eh
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	-1439.13856195	Eh
Nuclear Repulsion	2673.55507318	Eh
Electronic Energy	-4112.69363513	Eh
One Electron Energy	-7281.99235659	Eh
Two Electron Energy	3169.29872145	Eh
Potential Energy	-2872.67441586	Eh
Kinetic Energy	1433.53585391	Eh
Virial Ratio	2.00390831
Dispersion correction	-0.021267267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77353	26.99756	-4.77597
y	-2.19393	-0.55047	-2.74440
z	12.52218	-10.16323	2.35895
μ [Debye]			15.23092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.13856195	Eh
Final Single Point Energy	-1439.15982922
CPCM Dielectric	-0.06863352	Eh
Nuclear Repulsion	2673.55507318	Eh
Dispersion correction	-0.021267267	Eh

Report data

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