penconazole_CONF3_water

Title:	penconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435270
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF3_water
Cl	-0.384486	-0.130055	2.301232
Cl	4.084307	1.443078	-0.156705
N	-1.185455	-2.135723	-0.745216
N	-0.017776	-2.455031	-1.308531
N	-0.332140	-3.644323	0.567864
C	-1.823190	0.241198	-0.455800
C	-2.651037	1.351633	-1.108827
C	-2.008051	-1.057945	-1.249100
C	-0.357441	0.575795	-0.335520
C	-2.571776	2.703046	-0.407647
C	0.374636	0.416823	0.837777
C	0.348311	1.015283	-1.454406
C	-3.028901	2.679069	1.043478
C	1.735819	0.680548	0.908746
C	1.703421	1.287542	-1.421504
C	-1.350047	-2.840537	0.373503
C	2.388025	1.114347	-0.229690
C	0.450063	-3.361043	-0.490112
H	-2.230884	0.064673	0.540511
H	-2.354365	1.471432	-2.154860
H	-3.693506	1.019515	-1.131094
H	-1.751449	-0.921291	-2.298588
H	-3.052001	-1.367650	-1.204689
H	-1.552020	3.093495	-0.464602
H	-3.192695	3.407158	-0.966588
H	-0.175810	1.146522	-2.392710
H	-2.370551	2.081435	1.676017
H	-4.036175	2.267689	1.136615
H	-3.045897	3.685584	1.463060
H	2.272439	0.547176	1.837564
H	2.214726	1.625798	-2.311791
H	-2.223437	-2.751737	0.999774
H	1.396719	-3.846385	-0.669055

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	C11	1.736964
Cl2	C17	1.729382
N3	C16	1.332436
N3	N4	1.335199
N3	C8	1.446433
N4	C18	1.307494
N5	C16	1.311481
N5	C18	1.345883
C6	C7	1.531287
C6	H19	1.090876
C6	C8	1.533385
C6	C9	1.508258
C7	H20	1.093870
C7	H21	1.094322
C7	C10	1.524550
C8	H22	1.089011
C8	H23	1.089826
C9	C12	1.393966
C9	C11	1.392061
C10	C13	1.521612
C10	H24	1.093433
C10	H25	1.092579
C11	C14	1.388311
C12	C15	1.382581
C12	H26	1.082747
C13	H29	1.090601
C13	H27	1.091190
C13	H28	1.092021
C14	C17	1.381879
C14	H30	1.080950
C15	C17	1.385316
C15	H31	1.080954
C16	H32	1.078383
C18	H33	1.078766

Solvation input


CPCM Dielectric	-0.02535571Eh
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	-1589.15610292	Eh
Nuclear Repulsion	1601.78862741	Eh
Electronic Energy	-3190.94473032	Eh
One Electron Energy	-5360.81346723	Eh
Two Electron Energy	2169.86873691	Eh
Potential Energy	-3174.07586513	Eh
Kinetic Energy	1584.91976221	Eh
Virial Ratio	2.00267291
Dispersion correction	-0.018926734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.46361	25.39945	-2.06416
y	8.98165	-7.68403	1.29762
z	-8.51257	7.49601	-1.01656
μ [Debye]			6.71438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15610292	Eh
Final Single Point Energy	-1589.17502965
CPCM Dielectric	-0.02535571	Eh
Nuclear Repulsion	1601.78862741	Eh
Dispersion correction	-0.018926734	Eh

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