diflufenican_CONF64_water

Title:	diflufenican_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358153
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF64_water
H	-1.138070	-0.706575	-1.683725
C	-1.531767	-0.495690	-0.697250
C	-1.781514	-1.507065	0.218609
C	-1.489209	-2.926015	-0.162477
C	-2.285090	-1.211329	1.479494
C	-2.523496	0.110264	1.818883
C	-2.259545	1.137171	0.924677
H	-2.448814	2.164378	1.209795
C	-1.765593	0.820336	-0.330705
O	-1.510474	1.779472	-1.281611
F	-2.530316	-3.509388	-0.775940
F	-1.196228	-3.682907	0.901248
F	-0.450606	-3.019796	-1.001818
H	-2.915466	0.348924	2.797792
H	1.455115	4.616630	0.677972
C	0.541065	4.447442	0.124976
C	0.168925	3.151505	-0.211236
C	-1.035687	3.004524	-0.906607
N	-1.782916	4.011374	-1.293572
C	-1.385112	5.244680	-0.998753
H	-2.020091	6.049359	-1.347194
C	-0.239458	5.516188	-0.276111
H	0.037582	6.533440	-0.041661
H	-2.484941	-1.989761	2.202679
C	1.062482	2.040937	0.231492
O	1.644937	2.099569	1.301995
N	1.207853	1.018973	-0.636850
F	3.674476	-3.806337	0.327951
C	3.079365	-2.630620	0.096424
C	3.333203	-1.967637	-1.086971
H	4.001049	-2.387532	-1.827161
C	2.723686	-0.742081	-1.296420
H	2.915352	-0.201527	-2.214204
C	1.861436	-0.188602	-0.356771
C	1.616477	-0.913574	0.804357
F	0.750849	-0.446828	1.704216
C	2.224929	-2.126256	1.056125
H	2.022668	-2.665469	1.972882
H	0.852072	1.122118	-1.575613

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	1.082868
C2	C3	1.387102
C2	C9	1.385985
C3	C4	1.498028
C3	C5	1.389561
C4	F12	1.337996
C4	F11	1.341851
C4	F13	1.338650
C5	C6	1.385146
C5	H24	1.081154
C6	C7	1.387016
C6	H14	1.081139
C7	C9	1.385769
C7	H8	1.082714
C9	O10	1.374500
O10	C18	1.366310
H15	C16	1.081627
C16	C22	1.382861
C16	C17	1.389597
C17	C25	1.492586
C17	C18	1.398654
C18	N19	1.312189
N19	C20	1.328988
C20	C22	1.381467
C20	H21	1.082644
C22	H23	1.080055
C25	O26	1.220110
C25	N27	1.348911
N27	C34	1.401375
N27	H39	1.009205
F28	C29	1.337936
C29	C30	1.380001
C29	C37	1.380388
C30	H31	1.081763
C30	C32	1.384690
C32	H33	1.082249
C32	C34	1.390235
C34	C35	1.390614
C35	F36	1.333008
C35	C37	1.379927
C37	H38	1.082637

Solvation input


CPCM Dielectric	-0.04337463Eh
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	-1490.01276873	Eh
Nuclear Repulsion	2758.87530960	Eh
Electronic Energy	-4248.88807833	Eh
One Electron Energy	-7532.45737215	Eh
Two Electron Energy	3283.56929382	Eh
Potential Energy	-2974.45988195	Eh
Kinetic Energy	1484.44711322	Eh
Virial Ratio	2.00374931
Dispersion correction	-0.024088618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01351	0.15303	0.13952
y	25.57528	-23.81900	1.75628
z	-0.92885	-0.07881	-1.00767
μ [Debye]			5.15889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01276873	Eh
Final Single Point Energy	-1490.03685735
CPCM Dielectric	-0.04337463	Eh
Nuclear Repulsion	2758.8753096	Eh
Dispersion correction	-0.024088618	Eh

Report data

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