diflumetorim_CONF166_water

Title:	diflumetorim_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/222340
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16ClF2N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
diflumetorim_CONF166_water
Cl	3.704459	-0.875107	-1.916223
F	-5.781089	-0.085271	1.392100
F	-5.875629	-2.142942	0.742247
O	-4.378663	-0.867419	-0.151721
N	1.689645	1.013754	-0.729031
N	2.097951	0.410931	1.459883
N	3.770987	-1.170239	2.024932
C	0.579562	1.885284	-0.391017
C	0.484557	3.013283	-1.417996
C	-0.725049	1.125980	-0.290945
C	1.704878	3.919240	-1.439760
C	-1.511320	1.217853	0.847262
C	-1.191190	0.352324	-1.352869
C	2.361264	0.268297	0.157820
C	-2.740254	0.573638	0.940493
C	-2.403646	-0.308096	-1.275768
C	-3.177569	-0.194638	-0.126944
C	3.358547	-0.648256	-0.236558
C	4.049559	-1.352283	0.724904
C	2.814863	-0.306450	2.303876
C	5.117110	-2.330418	0.368992
C	-5.023008	-1.143277	1.015309
H	0.790430	2.331341	0.581908
H	0.309440	2.589425	-2.411816
H	-0.403230	3.600598	-1.176377
H	1.894468	4.349396	-0.454918
H	1.556717	4.744749	-2.136024
H	2.605183	3.389649	-1.751160
H	-1.173179	1.814540	1.685708
H	-0.601796	0.254590	-2.256950
H	-3.324974	0.697609	1.841848
H	-2.754128	-0.909791	-2.104645
H	2.586946	-0.164595	3.354379
H	4.716344	-3.150358	-0.228798
H	5.906289	-1.861967	-0.220201
H	5.561769	-2.748288	1.268513
H	-4.366207	-1.427435	1.840374
H	1.850260	0.849615	-1.711672

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.729853
F2	C22	1.355004
F3	C22	1.341960
O4	C17	1.376908
O4	C22	1.361337
N5	C8	1.451242
N5	C14	1.339135
N5	H38	1.009119
N6	C14	1.336056
N6	C20	1.319440
N7	C19	1.341945
N7	C20	1.318376
C8	C9	1.528428
C8	C10	1.512801
C8	H23	1.090878
C9	C11	1.520005
C9	H24	1.094532
C9	H25	1.091551
C10	C13	1.394100
C10	C12	1.386426
C11	H26	1.091280
C11	H27	1.090046
C11	H28	1.089948
C12	C15	1.390677
C12	H29	1.083220
C13	C16	1.382805
C13	H30	1.083651
C14	C18	1.410736
C15	C17	1.385970
C15	H31	1.081530
C16	C17	1.389830
C16	H32	1.082549
C18	C19	1.377520
C19	C21	1.491002
C20	H33	1.084263
C21	H34	1.090994
C21	H35	1.090595
C21	H36	1.086957
C22	H37	1.092184

Solvation input


CPCM Dielectric	-0.02882374Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1480.75510697	Eh
Nuclear Repulsion	1902.12565362	Eh
Electronic Energy	-3382.88076059	Eh
One Electron Energy	-5808.92003377	Eh
Two Electron Energy	2426.03927317	Eh
Potential Energy	-2956.66451224	Eh
Kinetic Energy	1475.90940526	Eh
Virial Ratio	2.00328320
Dispersion correction	-0.017271778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82750	-18.99507	0.83243
y	16.56383	-15.78400	0.77982
z	-3.13360	2.19921	-0.93440
μ [Debye]			3.74790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1480.75510697	Eh
CPCM Dielectric	-0.02882374	Eh
Nuclear Repulsion	1902.12565362	Eh
Dispersion correction	-0.017271778	Eh

Report data

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