diflufenican_CONF57_water

Title:	diflufenican_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358156
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_CONF57_water
H	-2.625608	0.117740	1.005480
C	-2.719628	-0.554499	0.162609
C	-3.824293	-1.386043	0.025226
C	-4.890972	-1.320635	1.072707
C	-3.923009	-2.266065	-1.043373
C	-2.906033	-2.308664	-1.983999
C	-1.807491	-1.471667	-1.873239
H	-1.015612	-1.497309	-2.610111
C	-1.728465	-0.600947	-0.800703
O	-0.585194	0.157838	-0.686738
F	-5.968088	-2.043297	0.756671
F	-5.308517	-0.063587	1.275831
F	-4.450738	-1.772219	2.256011
H	-2.973680	-2.995955	-2.815187
H	1.370837	4.174631	-0.286333
C	0.479117	3.584844	-0.448363
C	0.563807	2.197934	-0.442857
C	-0.637325	1.507868	-0.667300
N	-1.788005	2.092161	-0.893026
C	-1.841966	3.420138	-0.876050
H	-2.814264	3.860545	-1.058851
C	-0.736833	4.215141	-0.650119
H	-0.820896	5.291836	-0.642392
H	-4.775850	-2.920264	-1.154200
C	1.921927	1.599376	-0.276330
O	2.914352	2.255886	-0.557948
N	2.010998	0.345830	0.217956
F	6.816839	-2.337530	0.450445
C	5.644402	-1.694013	0.399642
C	4.635947	-2.194075	-0.399526
H	4.781492	-3.096133	-0.977556
C	3.438674	-1.499272	-0.457000
H	2.639048	-1.861707	-1.089641
C	3.239088	-0.339292	0.280539
C	4.275728	0.102850	1.091480
F	4.095497	1.188893	1.844889
C	5.490380	-0.549115	1.156373
H	6.286512	-0.178613	1.789025
H	1.172420	-0.206768	0.317555

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	1.082209
C2	C9	1.382943
C2	C3	1.389469
C3	C4	1.496429
C3	C5	1.387836
C4	F12	1.340064
C4	F13	1.340874
C4	F11	1.335027
C5	H24	1.080554
C5	C6	1.385941
C6	C7	1.385506
C6	H14	1.080657
C7	H8	1.081994
C7	C9	1.383738
C9	O10	1.376885
O10	C18	1.351176
H15	C16	1.081326
C16	C17	1.389504
C16	C22	1.384382
C17	C18	1.403312
C17	C25	1.493483
C18	N19	1.310120
N19	C20	1.329181
C20	C22	1.379998
C20	H21	1.082930
C22	H23	1.079999
C25	N27	1.350418
C25	O26	1.222792
N27	C34	1.407663
N27	H39	1.009206
F28	C29	1.338396
C29	C37	1.380998
C29	C30	1.380476
C30	H31	1.081208
C30	C32	1.385466
C32	C34	1.389011
C32	H33	1.082125
C34	C35	1.388430
C35	F36	1.334016
C35	C37	1.380090
C37	H38	1.082288

Solvation input


CPCM Dielectric	-0.03869448Eh
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	-1490.01631872	Eh
Nuclear Repulsion	2508.85522211	Eh
Electronic Energy	-3998.87154083	Eh
One Electron Energy	-7032.01154721	Eh
Two Electron Energy	3033.14000639	Eh
Potential Energy	-2974.47828306	Eh
Kinetic Energy	1484.46196434	Eh
Virial Ratio	2.00374166
Dispersion correction	-0.017768022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55450	-6.58618	-1.03168
y	5.59594	-6.58642	-0.99049
z	-13.45983	12.59507	-0.86476
μ [Debye]			4.24811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01631872	Eh
Final Single Point Energy	-1490.03408674
CPCM Dielectric	-0.03869448	Eh
Nuclear Repulsion	2508.85522211	Eh
Dispersion correction	-0.017768022	Eh

Report data

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