picolinafen_CONF9_gas

Title:	picolinafen_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358065
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_CONF9_gas
H	3.142158	1.814428	-0.765122
C	2.405962	1.829944	0.026739
C	1.594718	2.935069	0.239102
C	1.751830	4.164879	-0.605010
C	0.652024	2.926302	1.258402
C	0.534825	1.809378	2.070581
C	1.345161	0.702856	1.873914
H	1.256813	-0.161566	2.517930
C	2.275689	0.723339	0.847005
O	3.143656	-0.317846	0.641156
F	2.448010	3.927831	-1.718688
F	2.392499	5.130642	0.063006
F	0.565923	4.661476	-0.971318
H	-0.192294	1.801275	2.871257
C	0.934522	-2.892804	-0.259278
C	2.671430	-1.529835	0.285287
C	3.604731	-2.557055	0.136161
C	3.125897	-3.794913	-0.235469
H	3.812989	-4.620387	-0.364057
C	1.761549	-3.982377	-0.439493
H	1.349857	-4.938780	-0.724707
H	0.012713	3.781922	1.428757
O	-1.042288	-4.099867	-0.752846
N	-1.217996	-1.881444	-0.209857
F	-6.582138	-0.653678	-0.255618
C	-5.281504	-0.970630	-0.251985
C	-4.348435	0.006289	0.033297
H	-4.663955	1.018101	0.248317
C	-3.007490	-0.331598	0.036849
H	-2.272867	0.434055	0.259592
C	-2.590977	-1.633632	-0.243682
C	-3.551757	-2.602895	-0.531325
C	-4.896177	-2.264685	-0.533180
H	-5.642434	-3.015552	-0.755255
H	4.656152	-2.374322	0.307237
C	-0.551583	-3.035442	-0.442130
H	-0.622085	-1.098833	0.026839
N	1.389848	-1.691461	0.091612
H	-3.260028	-3.615996	-0.753362

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	1.081327
C2	C3	1.387269
C2	C9	1.383612
C3	C5	1.388424
C3	C4	1.499881
C4	F12	1.337685
C4	F11	1.334592
C4	F13	1.336849
C5	H22	1.081584
C5	C6	1.385962
C6	H14	1.081596
C6	C7	1.385537
C7	H8	1.081567
C7	C9	1.385945
C9	O10	1.371060
O10	C16	1.348539
C15	C20	1.379718
C15	N38	1.331792
C15	C36	1.504091
C16	C17	1.395876
C16	N38	1.306172
C17	C18	1.378290
C17	H35	1.080807
C18	C20	1.392198
C18	H19	1.081683
C20	H21	1.079604
O23	C36	1.212574
N24	H37	1.011739
N24	C31	1.395576
N24	C36	1.352689
F25	C26	1.338701
C26	C27	1.380715
C26	C33	1.379176
C27	H28	1.081457
C27	C29	1.382864
C29	H30	1.084209
C29	C31	1.395519
C31	C32	1.394743
C32	H39	1.077395
C32	C33	1.386310
C33	H34	1.081674

Total SCF energy

	Value	Units
Total Energy	-1390.76027170	Eh
Nuclear Repulsion	2346.92036817	Eh
Electronic Energy	-3737.68063987	Eh
One Electron Energy	-6569.37262690	Eh
Two Electron Energy	2831.69198702	Eh
Potential Energy	-2776.27263005	Eh
Kinetic Energy	1385.51235835	Eh
Virial Ratio	2.00378771
Dispersion correction	-0.017678651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99841	2.34760	1.34919
y	-22.29386	22.02346	-0.27040
z	6.99587	-6.13519	0.86067
μ [Debye]			4.12539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.7602717	Eh
Final Single Point Energy	-1390.77795036
Nuclear Repulsion	2346.92036817	Eh
Dispersion correction	-0.017678651	Eh

Report data

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