epoxiconazole_RR_CONF12_water

Title:	epoxiconazole_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209731
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_CONF12_water
Cl	0.731800	-1.644453	2.087277
F	-4.568524	2.607627	0.562118
O	0.702237	0.077802	-1.910577
N	2.978304	1.180482	-0.322484
N	3.685422	0.961456	-1.433784
N	4.753582	0.127574	0.356857
C	0.561239	0.772334	-0.688869
C	0.802326	-0.678736	-0.720088
C	1.660279	1.757803	-0.344446
C	-0.809545	1.272739	-0.375724
C	-0.297716	-1.622768	-0.407378
C	-1.181212	1.455444	0.952995
C	-1.726836	1.545474	-1.382198
C	-0.414759	-2.137140	0.878776
C	-1.238678	-2.004447	-1.355356
C	-2.449371	1.906543	1.279838
C	-3.000678	2.000554	-1.072675
C	3.620583	0.668519	0.728829
C	-1.428907	-3.011921	1.227914
C	-2.261580	-2.880224	-1.023818
C	-3.336924	2.171888	0.254736
C	-2.356222	-3.383820	0.265310
C	4.736637	0.334791	-0.973216
H	1.802160	-1.054488	-0.507929
H	1.470865	2.182847	0.640205
H	1.647540	2.583448	-1.055937
H	-0.484729	1.232185	1.751936
H	-1.460112	1.402304	-2.420466
H	-1.170887	-1.612702	-2.361134
H	-2.741686	2.042652	2.312394
H	-3.717404	2.214651	-1.854234
H	3.238231	0.730370	1.735467
H	-1.498877	-3.395139	2.236649
H	-2.985560	-3.167897	-1.773908
H	-3.153076	-4.065424	0.530070
H	5.533802	0.018245	-1.627038

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	1.737185
F2	C21	1.342084
O3	C8	1.414083
O3	C7	1.412383
N4	C9	1.439087
N4	N5	1.335281
N4	C18	1.334124
N5	C23	1.307626
N6	C23	1.346224
N6	C18	1.309455
C7	C9	1.515805
C7	C10	1.492486
C7	C8	1.471293
C8	C11	1.482928
C8	H24	1.088976
C9	H26	1.089987
C9	H25	1.089072
C10	C12	1.391766
C10	C13	1.388811
C11	C14	1.390133
C11	C15	1.389155
C12	C16	1.385115
C12	H27	1.083162
C13	C17	1.387651
C13	H28	1.081499
C14	C19	1.384065
C15	C20	1.386806
C15	H29	1.081503
C16	C21	1.381663
C16	H30	1.081733
C17	C21	1.380013
C17	H31	1.081836
C18	H32	1.078582
C19	C22	1.387382
C19	H33	1.081341
C20	C22	1.387234
C20	H34	1.081452
C22	H35	1.081507
C23	H36	1.078497

Solvation input


CPCM Dielectric	-0.03237038Eh
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	-1455.22252098	Eh
Nuclear Repulsion	2046.26016537	Eh
Electronic Energy	-3501.48268635	Eh
One Electron Energy	-6057.27361799	Eh
Two Electron Energy	2555.79093164	Eh
Potential Energy	-2905.79126147	Eh
Kinetic Energy	1450.56874050	Eh
Virial Ratio	2.00320825
Dispersion correction	-0.020531137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10622	-1.67654	-1.57032
y	-1.07030	1.23063	0.16034
z	-5.57415	6.30997	0.73582
μ [Debye]			4.42670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22252098	Eh
Final Single Point Energy	-1455.24305211
CPCM Dielectric	-0.03237038	Eh
Nuclear Repulsion	2046.26016537	Eh
Dispersion correction	-0.020531137	Eh

Report data

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