picolinafen_CONF5_gas

Title:	picolinafen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358068
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_CONF5_gas
H	2.687639	1.597770	1.629478
C	2.211673	1.745176	0.669271
C	1.423876	2.860585	0.414517
C	1.162674	3.859680	1.504275
C	0.825669	3.024642	-0.827085
C	1.028417	2.074339	-1.816597
C	1.819103	0.963555	-1.576808
H	1.984099	0.229139	-2.353871
C	2.406236	0.809575	-0.330551
O	3.247067	-0.243890	-0.073003
F	2.157402	3.912495	2.393063
F	0.049546	3.551648	2.180559
F	0.998240	5.092271	1.015844
H	0.571529	2.205242	-2.788043
C	0.949090	-2.895077	-0.003232
C	2.739335	-1.491646	-0.004070
C	3.642249	-2.544008	0.156699
C	3.118577	-3.816489	0.242023
H	3.780762	-4.662393	0.369283
C	1.742623	-4.012052	0.161048
H	1.298298	-4.994225	0.220584
H	0.213779	3.890881	-1.036900
O	-1.071444	-4.129744	-0.060658
N	-1.170896	-1.849823	-0.262779
F	-6.477733	-0.526398	-0.876707
C	-5.191588	-0.866277	-0.723242
C	-4.854177	-2.194985	-0.571221
H	-5.626152	-2.952648	-0.574069
C	-3.525763	-2.559134	-0.413743
H	-3.272193	-3.599517	-0.294693
C	-2.532141	-1.580401	-0.410102
C	-2.900071	-0.243117	-0.563877
C	-4.225336	0.120211	-0.720192
H	-4.502298	1.159164	-0.836111
H	4.705011	-2.355370	0.212081
C	-0.544747	-3.038581	-0.109388
H	-0.547253	-1.053166	-0.274870
N	1.446284	-1.661867	-0.079653
H	-2.139867	0.529963	-0.559339

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	1.081790
C2	C9	1.383057
C2	C3	1.389122
C3	C4	1.501329
C3	C5	1.387927
C4	F11	1.334997
C4	F13	1.335995
C4	F12	1.338394
C5	H22	1.081111
C5	C6	1.386837
C6	C7	1.384386
C6	H14	1.081476
C7	H8	1.081858
C7	C9	1.386215
C9	O10	1.372267
O10	C16	1.348866
C15	C20	1.379969
C15	N38	1.331859
C15	C36	1.504464
C16	N38	1.306395
C16	C17	1.395911
C17	C18	1.378666
C17	H35	1.080793
C18	C20	1.392139
C18	H19	1.081775
C20	H21	1.079645
O23	C36	1.212609
N24	H37	1.011800
N24	C36	1.352308
N24	C31	1.395450
F25	C26	1.339118
C26	C33	1.380873
C26	C27	1.379283
C27	C29	1.386394
C27	H28	1.081668
C29	H30	1.077436
C29	C31	1.394710
C31	C32	1.395474
C32	H39	1.084243
C32	C33	1.383029
C33	H34	1.081466

Total SCF energy

	Value	Units
Total Energy	-1390.76052946	Eh
Nuclear Repulsion	2358.90845806	Eh
Electronic Energy	-3749.66898752	Eh
One Electron Energy	-6593.40800655	Eh
Two Electron Energy	2843.73901903	Eh
Potential Energy	-2776.25941084	Eh
Kinetic Energy	1385.49888137	Eh
Virial Ratio	2.00379766
Dispersion correction	-0.017728940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93369	-1.29793	1.63576
y	-20.24929	20.15507	-0.09423
z	-10.61403	9.91680	-0.69723
μ [Debye]			4.52605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.76052946	Eh
Final Single Point Energy	-1390.77825841
Nuclear Repulsion	2358.90845806	Eh
Dispersion correction	-0.017728940	Eh

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