picolinafen_CONF4_octanol

Title:	picolinafen_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358061
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_CONF4_octanol
H	3.075344	1.833964	1.633081
C	2.407326	1.924289	0.786026
C	1.703287	3.095069	0.536003
C	1.927328	4.294478	1.403208
C	0.848325	3.185769	-0.553835
C	0.719823	2.099504	-1.405584
C	1.432725	0.932061	-1.185191
H	1.341906	0.107704	-1.878319
C	2.265277	0.850270	-0.076908
O	3.056333	-0.238272	0.184229
F	2.880462	5.090261	0.895146
F	2.320021	3.968364	2.638085
F	0.826655	5.043673	1.524944
H	0.062472	2.165735	-2.262056
C	0.850860	-2.967008	-0.004375
C	2.580522	-1.500195	0.151842
C	3.520354	-2.526380	0.270817
C	3.048341	-3.819939	0.251873
H	3.739466	-4.647306	0.341582
C	1.683306	-4.061090	0.106462
H	1.293262	-5.067858	0.074242
H	0.290138	4.090223	-0.754898
O	-1.124189	-4.263184	-0.228228
N	-1.286847	-1.986129	-0.345070
F	-6.585142	-0.765247	-1.206652
C	-5.296794	-1.085197	-0.998816
C	-4.925578	-2.412471	-0.979768
H	-5.663157	-3.189415	-1.134360
C	-3.597530	-2.751696	-0.761165
H	-3.324479	-3.794101	-0.751307
C	-2.645301	-1.751476	-0.563545
C	-3.051635	-0.415224	-0.591978
C	-4.374374	-0.075024	-0.809142
H	-4.678076	0.963575	-0.827959
H	4.573599	-2.302980	0.373080
C	-0.625846	-3.150170	-0.199231
H	-0.701750	-1.160961	-0.272961
N	1.298335	-1.712129	0.031115
H	-2.322534	0.372586	-0.440971

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	1.082547
C2	C3	1.388851
C2	C9	1.385045
C3	C5	1.388140
C3	C4	1.496937
C4	F11	1.341589
C4	F12	1.336218
C4	F13	1.337009
C5	H22	1.081682
C5	C6	1.386348
C6	H14	1.081684
C6	C7	1.385542
C7	H8	1.080851
C7	C9	1.388569
C9	O10	1.370725
O10	C16	1.349035
C15	N38	1.332747
C15	C20	1.379227
C15	C36	1.500726
C16	C17	1.396601
C16	N38	1.305180
C17	C18	1.377117
C17	H35	1.081522
C18	H19	1.081775
C18	C20	1.393779
C20	H21	1.080164
O23	C36	1.219831
N24	C31	1.395776
N24	H37	1.014121
N24	C36	1.346545
F25	C26	1.343653
C26	C33	1.381045
C26	C27	1.378340
C27	C29	1.388010
C27	H28	1.082388
C29	C31	1.395075
C29	H30	1.077619
C31	C32	1.396956
C32	C33	1.382944
C32	H39	1.083991
C33	H34	1.082255

Solvation input


CPCM Dielectric	-0.02662128Eh
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	-1390.77932434	Eh
Nuclear Repulsion	2327.47591337	Eh
Electronic Energy	-3718.25523771	Eh
One Electron Energy	-6530.57234309	Eh
Two Electron Energy	2812.31710538	Eh
Potential Energy	-2776.25194895	Eh
Kinetic Energy	1385.47262462	Eh
Virial Ratio	2.00383025
Dispersion correction	-0.017526666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62044	3.33279	1.71235
y	-22.35775	22.33413	-0.02361
z	-9.23997	8.52715	-0.71282
μ [Debye]			4.71489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77932434	Eh
Final Single Point Energy	-1390.79685101
CPCM Dielectric	-0.02662128	Eh
Nuclear Repulsion	2327.47591337	Eh
Dispersion correction	-0.017526666	Eh

Report data

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