diflufenican_CONF35_water

Title:	diflufenican_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358163
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_CONF35_water
H	-2.668095	0.295308	1.105195
C	-2.133906	-0.119250	0.260800
C	-1.784104	-1.459857	0.204354
C	-2.114290	-2.378205	1.339640
C	-1.071628	-1.963714	-0.879075
C	-0.736345	-1.118864	-1.923331
C	-1.092762	0.221599	-1.892166
H	-0.833113	0.871335	-2.718866
C	-1.775221	0.711072	-0.789408
O	-2.143663	2.035102	-0.701761
F	-2.606874	-3.545366	0.904964
F	-3.016234	-1.861921	2.178544
F	-1.027319	-2.671957	2.069493
H	-0.198569	-1.506261	-2.777401
H	1.970433	3.965956	-0.796536
C	0.925977	3.965138	-1.080889
C	0.090244	2.948845	-0.647213
C	-1.246323	2.998807	-1.054534
N	-1.751398	3.970887	-1.774286
C	-0.942643	4.958004	-2.153087
H	-1.397030	5.752260	-2.731670
C	0.404325	4.993436	-1.851437
H	1.025893	5.806656	-2.196760
H	-0.779943	-3.004697	-0.920217
C	0.570717	1.895301	0.295473
O	0.098387	1.798947	1.414628
N	1.533564	1.095533	-0.214175
F	3.296037	-3.810050	1.579661
C	2.862611	-2.612367	1.166681
C	2.328022	-1.733223	2.083259
H	2.256165	-2.002623	3.128176
C	1.892593	-0.487709	1.654677
H	1.497435	0.197152	2.385844
C	1.973133	-0.123202	0.312662
C	2.522854	-1.053934	-0.568236
F	2.616308	-0.725245	-1.864421
C	2.974076	-2.292186	-0.172463
H	3.395044	-2.983002	-0.891845
H	1.768979	1.267800	-1.181987

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	1.081767
C2	C9	1.386011
C2	C3	1.386642
C3	C4	1.497084
C3	C5	1.391155
C4	F13	1.341820
C4	F12	1.335594
C4	F11	1.339346
C5	C6	1.384434
C5	H24	1.081859
C6	H14	1.081071
C6	C7	1.387388
C7	H8	1.083055
C7	C9	1.386149
C9	O10	1.377130
O10	C18	1.363230
H15	C16	1.082472
C16	C17	1.385415
C16	C22	1.386817
C17	C25	1.493140
C17	C18	1.398148
C18	N19	1.310757
N19	C20	1.331155
C20	H21	1.082621
C20	C22	1.380786
C22	H23	1.080241
C25	O26	1.218560
C25	N27	1.351460
N27	C34	1.398604
N27	H39	1.010820
F28	C29	1.338975
C29	C30	1.377968
C29	C37	1.381393
C30	C32	1.387295
C30	H31	1.081476
C32	C34	1.392967
C32	H33	1.076935
C34	C35	1.394431
C35	C37	1.376047
C35	F36	1.340472
C37	H38	1.082567

Solvation input


CPCM Dielectric	-0.04123232Eh
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	-1490.01256071	Eh
Nuclear Repulsion	2735.53821012	Eh
Electronic Energy	-4225.55077083	Eh
One Electron Energy	-7485.31977820	Eh
Two Electron Energy	3259.76900736	Eh
Potential Energy	-2974.44553925	Eh
Kinetic Energy	1484.43297854	Eh
Virial Ratio	2.00375873
Dispersion correction	-0.024337819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31494	-3.67222	2.64272
y	20.04708	-19.00982	1.03726
z	-11.63728	9.25139	-2.38589
μ [Debye]			9.42605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01256071	Eh
Final Single Point Energy	-1490.03689853
CPCM Dielectric	-0.04123232	Eh
Nuclear Repulsion	2735.53821012	Eh
Dispersion correction	-0.024337819	Eh

Report data

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