picolinafen_CONF1_water

Title:	picolinafen_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358055
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_CONF1_water
H	1.963809	0.831024	1.488632
C	2.038606	1.326234	0.528986
C	1.260892	2.436947	0.230690
C	0.304696	2.933769	1.270394
C	1.381387	3.078068	-0.996512
C	2.282826	2.592348	-1.930626
C	3.043311	1.464513	-1.659009
H	3.730603	1.071323	-2.396832
C	2.913285	0.843546	-0.429658
O	3.699208	-0.262093	-0.172873
F	0.937103	3.595560	2.251027
F	-0.359608	1.928565	1.857908
F	-0.612962	3.764618	0.768556
H	2.381952	3.087053	-2.886953
C	1.181410	-2.695569	0.099774
C	3.088488	-1.456180	0.017248
C	3.891496	-2.552675	0.333803
C	3.255836	-3.759991	0.526958
H	3.835931	-4.638155	0.775472
C	1.868441	-3.848817	0.414830
H	1.356426	-4.785338	0.579276
H	0.785205	3.947081	-1.237022
O	-0.968136	-3.710004	0.108484
N	-0.815995	-1.447526	-0.187522
F	-5.933575	0.490290	-0.785994
C	-4.692986	-0.003237	-0.633430
C	-3.608545	0.833130	-0.813248
H	-3.748504	1.874257	-1.072300
C	-2.336012	0.314736	-0.656859
H	-1.480278	0.964176	-0.800662
C	-2.141126	-1.028931	-0.327752
C	-3.253296	-1.850480	-0.148435
C	-4.531830	-1.331793	-0.302968
H	-5.393464	-1.971059	-0.162487
H	4.964140	-2.451872	0.424503
C	-0.314990	-2.681632	0.002724
H	-0.114314	-0.718867	-0.266495
N	1.792026	-1.530659	-0.107314
H	-3.147801	-2.890092	0.113979

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	1.082473
C2	C9	1.384576
C2	C3	1.388345
C3	C5	1.389813
C3	C4	1.497373
C4	F11	1.341472
C4	F12	1.340488
C4	F13	1.335757
C5	C6	1.386032
C5	H22	1.080954
C6	C7	1.387128
C6	H14	1.081259
C7	H8	1.082290
C7	C9	1.383405
C9	O10	1.380598
O10	C16	1.354610
C15	C20	1.378859
C15	N38	1.331448
C15	C36	1.499609
C16	C17	1.395468
C16	N38	1.304560
C17	H35	1.081181
C17	C18	1.378036
C18	C20	1.394750
C18	H19	1.081407
C20	H21	1.079941
O23	C36	1.222838
N24	H37	1.014661
N24	C31	1.396731
N24	C36	1.345443
F25	C26	1.343840
C26	C27	1.381252
C26	C33	1.378491
C27	H28	1.081962
C27	C29	1.382943
C29	H30	1.083851
C29	C31	1.397044
C31	C32	1.394281
C32	H39	1.077397
C32	C33	1.388368
C33	H34	1.082039

Solvation input


CPCM Dielectric	-0.03267431Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.77024442	Eh
Nuclear Repulsion	2440.14171629	Eh
Electronic Energy	-3830.91196071	Eh
One Electron Energy	-6756.25210217	Eh
Two Electron Energy	2925.34014147	Eh
Potential Energy	-2776.22695301	Eh
Kinetic Energy	1385.45670859	Eh
Virial Ratio	2.00383522
Dispersion correction	-0.019493779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05394	-7.19572	2.85822
y	-14.66881	15.17393	0.50513
z	-9.16755	8.34035	-0.82720
μ [Debye]			7.67136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77024442	Eh
Final Single Point Energy	-1390.78973819
CPCM Dielectric	-0.03267431	Eh
Nuclear Repulsion	2440.14171629	Eh
Dispersion correction	-0.019493779	Eh

Report data

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