fenbuconazole_CONF59_water

Title:	fenbuconazole_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209193
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF59_water
Cl	5.482607	-0.407339	3.614118
N	-3.269173	0.566612	0.229866
N	-2.836048	1.052761	1.398913
N	-3.863854	2.657168	0.212120
N	-1.489187	-3.370075	-1.731260
C	-1.564547	-0.914174	-0.833492
C	-0.464407	-0.813048	0.243645
C	-2.981954	-0.772836	-0.201644
C	-1.422039	0.090350	-1.969783
C	0.938216	-1.040180	-0.298326
C	2.041455	-0.873158	0.714729
C	-1.520077	-2.280744	-1.359660
C	-1.859442	-0.216367	-3.255032
C	-0.951049	1.375535	-1.712043
C	3.365788	-0.931327	0.278457
C	1.811558	-0.668038	2.070874
C	-1.815462	0.735308	-4.264176
C	-0.910863	2.327865	-2.719661
C	-3.863461	1.537908	-0.466795
C	-1.340434	2.011336	-4.000141
C	4.426467	-0.791444	1.156330
C	2.862961	-0.524249	2.968439
C	-3.218406	2.301268	1.339221
C	4.163357	-0.587441	2.503185
H	-0.694111	-1.548812	1.017736
H	-0.533835	0.161741	0.725719
H	-3.736922	-1.050491	-0.935546
H	-3.081172	-1.446143	0.648324
H	1.132314	-0.358164	-1.129762
H	1.012679	-2.046664	-0.721324
H	-2.241650	-1.202978	-3.487554
H	-0.609064	1.655879	-0.724146
H	3.576113	-1.087831	-0.772760
H	0.804075	-0.615323	2.461273
H	-2.154832	0.474476	-5.257712
H	-0.540463	3.319920	-2.498584
H	-4.293069	1.379602	-1.443436
H	-1.305352	2.753574	-4.786402
H	5.443924	-0.838784	0.792896
H	2.658541	-0.364523	4.018338
H	-3.030187	2.985964	2.151094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734079
N2	C8	1.436251
N2	N3	1.338136
N2	C19	1.334890
N3	C23	1.307108
N4	C23	1.346709
N4	C19	1.309072
N5	C12	1.151383
C6	C8	1.558285
C6	C7	1.542971
C6	C9	1.523330
C6	C12	1.465041
C7	C10	1.520747
C7	H25	1.092396
C7	H26	1.089692
C8	H27	1.088890
C8	H28	1.088867
C9	C14	1.392825
C9	C13	1.391855
C10	C11	1.507088
C10	H30	1.094295
C10	H29	1.092751
C11	C15	1.395555
C11	C16	1.390703
C13	C17	1.387801
C13	H31	1.083305
C14	C18	1.387026
C14	H32	1.082353
C15	C21	1.383932
C15	H33	1.083415
C16	C22	1.389873
C16	H34	1.081763
C17	C20	1.386944
C17	H35	1.081813
C18	C20	1.387210
C18	H36	1.081778
C19	H37	1.078634
C20	H38	1.081829
C21	C24	1.387394
C21	H39	1.081455
C22	C24	1.382564
C22	H40	1.081475
C23	H41	1.078598

Solvation input


CPCM Dielectric	-0.03461877Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.53241972	Eh
Nuclear Repulsion	2035.45115673	Eh
Electronic Energy	-3448.98357645	Eh
One Electron Energy	-5970.03910907	Eh
Two Electron Energy	2521.05553263	Eh
Potential Energy	-2822.27888083	Eh
Kinetic Energy	1408.74646112	Eh
Virial Ratio	2.00339732
Dispersion correction	-0.022560714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.48345	13.59342	-0.89003
y	2.58707	-2.02398	0.56309
z	-14.25860	13.14948	-1.10912
μ [Debye]			3.88768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53241972	Eh
Final Single Point Energy	-1413.55498043
CPCM Dielectric	-0.03461877	Eh
Nuclear Repulsion	2035.45115673	Eh
Dispersion correction	-0.022560714	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License