penconazole_CONF12_water

Title:	penconazole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207480
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
penconazole_CONF12_water
Cl	-0.313156	-0.449716	2.222244
Cl	3.971291	1.735862	-0.093954
N	-1.123667	-2.202703	-0.831087
N	-1.616947	-3.013825	0.108297
N	0.557148	-3.449256	-0.238638
C	-1.839643	0.130528	-0.444476
C	-2.781749	1.212554	-0.981793
C	-1.898238	-1.102777	-1.357466
C	-0.400185	0.565748	-0.305187
C	-3.123602	2.322473	0.008873
C	0.371076	0.322876	0.828535
C	0.249676	1.170191	-1.380540
C	-1.977153	3.246746	0.394609
C	1.709803	0.680742	0.909966
C	1.582892	1.534793	-1.337554
C	0.170568	-2.464056	-1.012938
C	2.303217	1.287782	-0.180556
C	-0.576715	-3.739056	0.424975
H	-2.223232	-0.175482	0.531026
H	-2.387773	1.646130	-1.905113
H	-3.715832	0.718952	-1.263470
H	-1.521213	-0.869401	-2.353384
H	-2.926716	-1.442386	-1.467218
H	-3.922255	2.922786	-0.433714
H	-3.550791	1.874969	0.911216
H	-0.300209	1.364540	-2.292530
H	-1.213327	2.740660	0.984407
H	-2.345790	4.080413	0.993850
H	-1.487723	3.666323	-0.486282
H	2.275900	0.482672	1.809232
H	2.048164	2.002881	-2.193583
H	0.781978	-1.935421	-1.727498
H	-0.640781	-4.521386	1.164784

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	1.734214
Cl2	C17	1.729377
N3	C8	1.444601
N3	N4	1.335547
N3	C16	1.332824
N4	C18	1.307030
N5	C18	1.345367
N5	C16	1.311337
C6	C8	1.535586
C6	C7	1.532010
C6	C9	1.510251
C6	H19	1.091965
C7	C10	1.526500
C7	H20	1.093492
C7	H21	1.093387
C8	H22	1.090167
C8	H23	1.088644
C9	C12	1.394294
C9	C11	1.392536
C10	C13	1.522307
C10	H25	1.094063
C10	H24	1.092751
C11	C14	1.388124
C12	C15	1.382840
C12	H26	1.082530
C13	H29	1.091584
C13	H28	1.090864
C13	H27	1.089686
C14	C17	1.381983
C14	H30	1.080915
C15	C17	1.385109
C15	H31	1.080912
C16	H32	1.078830
C18	H33	1.078639

Solvation input


CPCM Dielectric	-0.02527403Eh
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	-1589.15521978	Eh
Nuclear Repulsion	1605.23249534	Eh
Electronic Energy	-3194.38771513	Eh
One Electron Energy	-5367.42396974	Eh
Two Electron Energy	2173.03625462	Eh
Potential Energy	-3174.08149547	Eh
Kinetic Energy	1584.92627569	Eh
Virial Ratio	2.00266823
Dispersion correction	-0.019367304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.87453	23.64981	-1.22472
y	10.04803	-8.44830	1.59973
z	-10.15035	8.40719	-1.74316
μ [Debye]			6.77173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15521978	Eh
CPCM Dielectric	-0.02527403	Eh
Nuclear Repulsion	1605.23249534	Eh
Dispersion correction	-0.019367304	Eh

Report data

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