picolinafen_CONF6_gas

Title:	picolinafen_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358067
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_CONF6_gas
H	3.070646	1.879856	1.503371
C	2.410476	1.952422	0.648845
C	1.706638	3.118965	0.376910
C	1.932499	4.322829	1.242955
C	0.860433	3.185707	-0.718933
C	0.738829	2.083674	-1.552811
C	1.451566	0.923047	-1.307388
H	1.367384	0.083235	-1.982293
C	2.280852	0.863209	-0.194348
O	3.075111	-0.216922	0.080023
F	2.027234	3.999843	2.536454
F	0.948602	5.217773	1.124369
F	3.072598	4.941572	0.913358
H	0.089311	2.135585	-2.416132
C	0.851622	-2.937696	0.050675
C	2.591001	-1.474188	0.111252
C	3.526095	-2.500071	0.263244
C	3.046916	-3.791022	0.312276
H	3.735927	-4.616355	0.431305
C	1.680326	-4.030682	0.201397
H	1.269105	-5.028576	0.225705
H	0.302912	4.085473	-0.935980
O	-1.109989	-4.252955	-0.104248
N	-1.308594	-1.975742	-0.232478
F	-6.658398	-0.902907	-0.960038
C	-5.361471	-1.182809	-0.781743
C	-4.456494	-0.147555	-0.656202
H	-4.790630	0.880097	-0.698270
C	-3.118922	-0.447862	-0.472592
H	-2.407481	0.363920	-0.371228
C	-2.677705	-1.770222	-0.412414
C	-3.610824	-2.799200	-0.540463
C	-4.951393	-2.498396	-0.725926
H	-5.675566	-3.295633	-0.826309
H	4.580563	-2.275589	0.338821
C	-0.631353	-3.139026	-0.099568
H	-0.727706	-1.148951	-0.186714
N	1.305227	-1.685436	0.014858
H	-3.301490	-3.830218	-0.496266

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	1.082268
C2	C9	1.383532
C2	C3	1.389302
C3	C5	1.386142
C3	C4	1.500112
C4	F13	1.338396
C4	F11	1.336576
C4	F12	1.335305
C5	H22	1.080517
C5	C6	1.387306
C6	H14	1.081615
C6	C7	1.383937
C7	H8	1.080679
C7	C9	1.389300
C9	O10	1.368506
O10	C16	1.347611
C15	C36	1.504102
C15	N38	1.332365
C15	C20	1.379886
C16	N38	1.306573
C16	C17	1.396402
C17	C18	1.377886
C17	H35	1.080744
C18	H19	1.081702
C18	C20	1.391869
C20	H21	1.079577
O23	C36	1.212416
N24	C31	1.396095
N24	C36	1.352609
N24	H37	1.011488
F25	C26	1.338714
C26	C27	1.380759
C26	C33	1.379148
C27	H28	1.081427
C27	C29	1.383111
C29	H30	1.084165
C29	C31	1.395324
C31	C32	1.394956
C32	H39	1.077330
C32	C33	1.386364
C33	H34	1.081707

Total SCF energy

	Value	Units
Total Energy	-1390.75993371	Eh
Nuclear Repulsion	2326.03577311	Eh
Electronic Energy	-3716.79570682	Eh
One Electron Energy	-6527.55729267	Eh
Two Electron Energy	2810.76158585	Eh
Potential Energy	-2776.25927632	Eh
Kinetic Energy	1385.49934261	Eh
Virial Ratio	2.00379689
Dispersion correction	-0.017343838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66861	2.98853	1.31992
y	-22.36633	22.14512	-0.22121
z	-8.60426	8.09504	-0.50922
μ [Debye]			3.63968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.75993371	Eh
Final Single Point Energy	-1390.77727755
Nuclear Repulsion	2326.03577311	Eh
Dispersion correction	-0.017343838	Eh

Report data

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