picolinafen_CONF3_gas

Title:	picolinafen_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358070
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_gas
H	2.176275	1.025151	1.574822
C	2.166526	1.443784	0.577850
C	1.438335	2.585107	0.285098
C	0.604172	3.257341	1.334731
C	1.444086	3.113477	-1.002479
C	2.182009	2.492727	-1.993187
C	2.907855	1.343223	-1.713752
H	3.483360	0.848899	-2.485045
C	2.895267	0.830927	-0.430892
O	3.658404	-0.277379	-0.158033
F	-0.702500	3.138304	1.053877
F	0.864992	4.565372	1.407556
F	0.794815	2.741287	2.548697
H	2.190238	2.901634	-2.994099
C	1.120727	-2.683178	0.128145
C	3.035472	-1.458706	0.035953
C	3.833095	-2.566546	0.325663
C	3.190680	-3.771286	0.516037
H	3.768069	-4.657261	0.743842
C	1.804085	-3.846529	0.418510
H	1.268822	-4.772802	0.563642
H	0.881107	4.007688	-1.234148
O	-1.004467	-3.727290	0.140978
N	-0.896477	-1.470132	-0.228265
F	-6.082704	0.257742	-0.876651
C	-4.826901	-0.180108	-0.716973
C	-3.792604	0.733050	-0.664151
H	-3.991594	1.792702	-0.746945
C	-2.500031	0.270155	-0.496467
H	-1.689962	0.987537	-0.440173
C	-2.232571	-1.094416	-0.383670
C	-3.293456	-1.998055	-0.437399
C	-4.589187	-1.533981	-0.604222
H	-5.413149	-2.233414	-0.645822
H	4.907389	-2.470394	0.394764
C	-0.379622	-2.695852	0.014598
H	-0.206825	-0.733429	-0.297212
N	1.733822	-1.516463	-0.060220
H	-3.117839	-3.057167	-0.347899

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	1.081343
C2	C3	1.385130
C2	C9	1.387162
C3	C5	1.391784
C3	C4	1.499819
C4	F13	1.332805
C4	F11	1.341805
C4	F12	1.335768
C5	H22	1.081771
C5	C6	1.382521
C6	C7	1.387911
C6	H14	1.081248
C7	H8	1.081876
C7	C9	1.381425
C9	O10	1.373016
O10	C16	1.349522
C15	N38	1.331387
C15	C20	1.380100
C15	C36	1.504693
C16	C17	1.395508
C16	N38	1.306475
C17	H35	1.080800
C17	C18	1.378527
C18	H19	1.081769
C18	C20	1.392056
C20	H21	1.079607
O23	C36	1.212546
N24	C36	1.352224
N24	H37	1.011486
N24	C31	1.396589
F25	C26	1.339496
C26	C27	1.380731
C26	C33	1.379200
C27	C29	1.383161
C27	H28	1.081348
C29	H30	1.083521
C29	C31	1.395103
C31	C32	1.394606
C32	H39	1.077297
C32	C33	1.386403
C33	H34	1.081596

Total SCF energy

	Value	Units
Total Energy	-1390.76046582	Eh
Nuclear Repulsion	2409.54370318	Eh
Electronic Energy	-3800.30416901	Eh
One Electron Energy	-6694.81348936	Eh
Two Electron Energy	2894.50932035	Eh
Potential Energy	-2776.26843772	Eh
Kinetic Energy	1385.50797190	Eh
Virial Ratio	2.00379102
Dispersion correction	-0.018512645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35660	-6.27684	2.07976
y	-16.40044	16.45459	0.05415
z	-9.59254	8.94284	-0.64971
μ [Debye]			5.53998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.76046582	Eh
Final Single Point Energy	-1390.77897847
Nuclear Repulsion	2409.54370318	Eh
Dispersion correction	-0.018512645	Eh

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