picolinafen_CONF3_water

Title:	picolinafen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
picolinafen_CONF3_water
H	1.901823	0.722313	1.417031
C	2.040339	1.290549	0.507466
C	1.338004	2.463987	0.281769
C	0.303707	2.908785	1.267537
C	1.534012	3.199175	-0.883190
C	2.449469	2.753084	-1.820432
C	3.146645	1.569994	-1.618554
H	3.852561	1.213155	-2.357243
C	2.932534	0.848835	-0.458576
O	3.675524	-0.297450	-0.272997
F	-0.918570	2.482692	0.912087
F	0.233435	4.241006	1.359089
F	0.527562	2.442347	2.499875
H	2.615080	3.324203	-2.723443
C	1.125592	-2.693723	0.052885
C	3.044053	-1.478021	-0.070300
C	3.839799	-2.583560	0.233818
C	3.195400	-3.782936	0.442679
H	3.769846	-4.667401	0.681673
C	1.805325	-3.853391	0.360811
H	1.285637	-4.782462	0.541958
H	0.986348	4.113828	-1.065883
O	-1.026334	-3.691707	0.167856
N	-0.879443	-1.450413	-0.245785
F	-6.045381	0.378403	-0.779242
C	-4.792630	-0.088349	-0.643278
C	-3.736612	0.681343	-1.089632
H	-3.908266	1.648872	-1.542437
C	-2.450782	0.190419	-0.950771
H	-1.617376	0.783644	-1.306390
C	-2.215672	-1.056059	-0.368465
C	-3.299400	-1.809235	0.081124
C	-4.591280	-1.321606	-0.060571
H	-5.430776	-1.907367	0.290111
H	4.915035	-2.494396	0.303418
C	-0.372510	-2.673484	-0.007350
H	-0.185962	-0.728226	-0.406967
N	1.744339	-1.535957	-0.174330
H	-3.161285	-2.768629	0.552005

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081382
C2	C9	1.387213
C2	C3	1.386063
C3	C5	1.391420
C3	C4	1.496447
C4	F13	1.336537
C4	F12	1.337211
C4	F11	1.342334
C5	H22	1.081620
C5	C6	1.384009
C6	C7	1.387988
C6	H14	1.081218
C7	H8	1.082272
C7	C9	1.382557
C9	O10	1.378566
O10	C16	1.354101
C15	N38	1.332252
C15	C20	1.379016
C15	C36	1.499449
C16	C17	1.395678
C16	N38	1.305157
C17	H35	1.081169
C17	C18	1.377453
C18	H19	1.081381
C18	C20	1.394265
C20	H21	1.079844
O23	C36	1.222686
N24	C36	1.345264
N24	H37	1.014125
N24	C31	1.398597
F25	C26	1.343774
C26	C27	1.380881
C26	C33	1.378772
C27	C29	1.383347
C27	H28	1.081947
C29	H30	1.083026
C29	C31	1.395731
C31	C32	1.394228
C32	H39	1.077609
C32	C33	1.388097
C33	H34	1.082057

Solvation input


CPCM Dielectric	-0.03254380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.77003852	Eh
Nuclear Repulsion	2430.21899004	Eh
Electronic Energy	-3820.98902857	Eh
One Electron Energy	-6736.58941095	Eh
Two Electron Energy	2915.60038238	Eh
Potential Energy	-2776.23511932	Eh
Kinetic Energy	1385.46508080	Eh
Virial Ratio	2.00382901
Dispersion correction	-0.018909679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39583	-7.46056	2.93527
y	-14.21567	14.74931	0.53363
z	-9.08516	8.21593	-0.86924
μ [Debye]			7.89847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77003852	Eh
Final Single Point Energy	-1390.7889482
CPCM Dielectric	-0.0325438	Eh
Nuclear Repulsion	2430.21899004	Eh
Dispersion correction	-0.018909679	Eh

Report data

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