epoxiconazole_RR_CONF4_water

Title:	epoxiconazole_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209728
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF4_water
Cl	1.337273	-2.584447	0.975071
F	-3.116185	3.185105	1.652803
O	0.018601	-0.343531	-2.587675
N	2.514498	1.331142	-0.445249
N	2.360440	2.536115	0.109153
N	3.498154	1.176880	1.486521
C	0.533838	0.300588	-1.439334
C	0.442914	-1.166354	-1.516952
C	1.872077	0.970886	-1.684838
C	-0.447314	1.061423	-0.615117
C	-0.608974	-1.911608	-0.781221
C	-0.444328	0.940461	0.769982
C	-1.361331	1.912867	-1.222983
C	-0.293028	-2.617756	0.375004
C	-1.932453	-1.920841	-1.208957
C	-1.341480	1.656630	1.545754
C	-2.268122	2.636484	-0.462724
C	3.178529	0.532350	0.391743
C	-1.248225	-3.320655	1.089468
C	-2.902119	-2.618560	-0.505831
C	-2.239949	2.490971	0.910009
C	-2.560582	-3.321019	0.640622
C	2.969154	2.393734	1.257091
H	1.360054	-1.719027	-1.715249
H	1.736205	1.878505	-2.270743
H	2.533921	0.310186	-2.244370
H	0.255720	0.276316	1.262157
H	-1.376998	2.020919	-2.299820
H	-2.208235	-1.372760	-2.099384
H	-1.344820	1.560725	2.623198
H	-2.982684	3.299718	-0.931673
H	3.432772	-0.487533	0.151649
H	-0.972825	-3.858484	1.986472
H	-3.925863	-2.612444	-0.855210
H	-3.311931	-3.869425	1.192290
H	3.040026	3.208082	1.960776

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	C14	1.737547
F2	C21	1.342145
O3	C8	1.415460
O3	C7	1.413876
N4	C9	1.441898
N4	N5	1.335311
N4	C18	1.334002
N5	C23	1.307122
N6	C23	1.346556
N6	C18	1.310007
C7	C9	1.516725
C7	C10	1.490256
C7	C8	1.471805
C8	C11	1.484309
C8	H24	1.088997
C9	H26	1.089788
C9	H25	1.088815
C10	C12	1.390374
C10	C13	1.389203
C11	C14	1.391159
C11	C15	1.390913
C12	C16	1.385497
C12	H27	1.083232
C13	C17	1.387042
C13	H28	1.082358
C14	C19	1.384531
C15	C20	1.386164
C15	H29	1.081346
C16	C21	1.381138
C16	H30	1.081709
C17	C21	1.380711
C17	H31	1.081846
C18	H32	1.078168
C19	C22	1.386991
C19	H33	1.081537
C20	C22	1.387246
C20	H34	1.081737
C22	H35	1.081486
C23	H36	1.078591

Solvation input


CPCM Dielectric	-0.03077376Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.22246594	Eh
Nuclear Repulsion	2075.55199194	Eh
Electronic Energy	-3530.77445788	Eh
One Electron Energy	-6116.13393478	Eh
Two Electron Energy	2585.35947691	Eh
Potential Energy	-2905.78672852	Eh
Kinetic Energy	1450.56426258	Eh
Virial Ratio	2.00321130
Dispersion correction	-0.021713532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33525	1.76137	-0.57389
y	-1.00850	-0.26002	-1.26852
z	-6.14996	5.05421	-1.09575
μ [Debye]			4.50348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22246594	Eh
Final Single Point Energy	-1455.24417947
CPCM Dielectric	-0.03077376	Eh
Nuclear Repulsion	2075.55199194	Eh
Dispersion correction	-0.021713532	Eh

Report data

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