picolinafen_CONF4_gas

Title:	picolinafen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358069
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_gas
H	3.003435	1.844192	1.697645
C	2.394814	1.937734	0.807834
C	1.726180	3.118298	0.510702
C	1.915502	4.313680	1.397889
C	0.945468	3.211675	-0.631567
C	0.855034	2.121938	-1.484310
C	1.533761	0.946512	-1.213025
H	1.472666	0.116408	-1.902156
C	2.296505	0.859719	-0.055133
O	3.056919	-0.234851	0.253696
F	3.028779	4.981618	1.072146
F	2.029486	3.971676	2.684820
F	0.899175	5.174162	1.300397
H	0.256511	2.192968	-2.382337
C	0.841338	-2.946197	-0.049022
C	2.574852	-1.491588	0.178478
C	3.504781	-2.526123	0.298562
C	3.026639	-3.817296	0.238946
H	3.712129	-4.649443	0.326761
C	1.666316	-4.047556	0.057036
H	1.256410	-5.044430	-0.004772
H	0.414414	4.122367	-0.869121
O	-1.112200	-4.247344	-0.355756
N	-1.309786	-1.966478	-0.344379
F	-6.645034	-0.853564	-1.117902
C	-5.351156	-1.143088	-0.932451
C	-4.936644	-2.458011	-0.969212
H	-5.654736	-3.246822	-1.148652
C	-3.599537	-2.768879	-0.775027
H	-3.286650	-3.799426	-0.802893
C	-2.674634	-1.750470	-0.544347
C	-3.119773	-0.428454	-0.514542
C	-4.453898	-0.118146	-0.706711
H	-4.791430	0.908862	-0.677974
H	4.555013	-2.308094	0.431116
C	-0.635364	-3.136353	-0.264379
H	-0.732744	-1.144490	-0.224434
N	1.293813	-1.694916	0.018422
H	-2.414366	0.374697	-0.334074

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	1.082097
C2	C3	1.388917
C2	C9	1.384375
C3	C5	1.386726
C3	C4	1.500627
C4	F13	1.335236
C4	F12	1.336469
C4	F11	1.338520
C5	H22	1.080653
C5	C6	1.386678
C6	H14	1.081539
C6	C7	1.384158
C7	H8	1.080605
C7	C9	1.389254
C9	O10	1.368097
O10	C16	1.348122
C15	C36	1.504389
C15	C20	1.380155
C15	N38	1.332286
C16	N38	1.306913
C16	C17	1.396227
C17	C18	1.378151
C17	H35	1.080784
C18	H19	1.081701
C18	C20	1.391614
C20	H21	1.079630
O23	C36	1.212445
N24	H37	1.011449
N24	C31	1.396229
N24	C36	1.352720
F25	C26	1.338782
C26	C33	1.380774
C26	C27	1.379201
C27	C29	1.386435
C27	H28	1.081701
C29	C31	1.394925
C29	H30	1.077359
C31	C32	1.395265
C32	H39	1.084075
C32	C33	1.383152
C33	H34	1.081434

Total SCF energy

	Value	Units
Total Energy	-1390.75998302	Eh
Nuclear Repulsion	2323.61325456	Eh
Electronic Energy	-3714.37323758	Eh
One Electron Energy	-6522.71920356	Eh
Two Electron Energy	2808.34596597	Eh
Potential Energy	-2776.25325555	Eh
Kinetic Energy	1385.49327253	Eh
Virial Ratio	2.00380133
Dispersion correction	-0.017259281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36071	2.70643	1.34571
y	-22.29805	22.05561	-0.24245
z	-9.31827	8.85311	-0.46516
μ [Debye]			3.67120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.75998302	Eh
Final Single Point Energy	-1390.7772423
Nuclear Repulsion	2323.61325456	Eh
Dispersion correction	-0.017259281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License