picolinafen_CONF3_octanol

Title:	picolinafen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358062
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_octanol
H	1.875561	0.714648	1.362421
C	2.054287	1.302572	0.472367
C	1.404738	2.511520	0.273122
C	0.371424	2.962938	1.257906
C	1.651286	3.274668	-0.863380
C	2.561540	2.818525	-1.801325
C	3.205427	1.602576	-1.626383
H	3.911518	1.241222	-2.363149
C	2.945461	0.854059	-0.491809
O	3.653954	-0.310181	-0.332604
F	-0.853060	2.547374	0.897332
F	0.313279	4.294897	1.353524
F	0.588591	2.490075	2.489162
H	2.767564	3.411205	-2.682310
C	1.099556	-2.684489	0.083822
C	3.018267	-1.477467	-0.094362
C	3.816403	-2.582944	0.205298
C	3.173377	-3.777429	0.443912
H	3.750056	-4.661043	0.682474
C	1.782358	-3.843190	0.391388
H	1.259419	-4.766828	0.591678
H	1.147406	4.218245	-1.024316
O	-1.040999	-3.691572	0.252485
N	-0.921053	-1.464063	-0.235626
F	-6.117456	0.273137	-0.796320
C	-4.856980	-0.169995	-0.652247
C	-3.811011	0.627613	-1.072356
H	-3.997107	1.598933	-1.511774
C	-2.516912	0.161360	-0.924425
H	-1.692790	0.778960	-1.260291
C	-2.261934	-1.089826	-0.359808
C	-3.336949	-1.871789	0.063609
C	-4.636307	-1.407572	-0.086110
H	-5.467932	-2.016518	0.244196
H	4.893478	-2.495568	0.248482
C	-0.400762	-2.675356	0.040338
H	-0.235988	-0.739412	-0.418676
N	1.715454	-1.529899	-0.165455
H	-3.183634	-2.837326	0.517057

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	1.081570
C2	C9	1.387440
C2	C3	1.386783
C3	C5	1.390977
C3	C4	1.497102
C4	F13	1.336695
C4	F12	1.336652
C4	F11	1.342411
C5	H22	1.081727
C5	C6	1.384330
C6	C7	1.386985
C6	H14	1.081596
C7	H8	1.082573
C7	C9	1.383878
C9	O10	1.372138
O10	C16	1.350338
C15	N38	1.332121
C15	C20	1.379639
C15	C36	1.500976
C16	N38	1.305804
C16	C17	1.396029
C17	H35	1.081476
C17	C18	1.377394
C18	H19	1.081778
C18	C20	1.393563
C20	H21	1.080134
O23	C36	1.219674
N24	C36	1.346881
N24	H37	1.013874
N24	C31	1.397654
F25	C26	1.343846
C26	C27	1.380841
C26	C33	1.378697
C27	C29	1.383462
C27	H28	1.082212
C29	H30	1.083242
C29	C31	1.396164
C31	C32	1.395136
C32	H39	1.077674
C32	C33	1.387892
C33	H34	1.082367

Solvation input


CPCM Dielectric	-0.02676973Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.77977370	Eh
Nuclear Repulsion	2419.95534450	Eh
Electronic Energy	-3810.73511820	Eh
One Electron Energy	-6716.04415625	Eh
Two Electron Energy	2905.30903805	Eh
Potential Energy	-2776.25071906	Eh
Kinetic Energy	1385.47094536	Eh
Virial Ratio	2.00383179
Dispersion correction	-0.018533391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26302	-7.40160	2.86141
y	-14.29247	14.72235	0.42988
z	-9.03396	8.15877	-0.87519
μ [Debye]			7.68382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.7797737	Eh
Final Single Point Energy	-1390.79830709
CPCM Dielectric	-0.02676973	Eh
Nuclear Repulsion	2419.9553445	Eh
Dispersion correction	-0.018533391	Eh

Report data

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