penconazole_CONF7_water

Title:	penconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435263
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_CONF7_water
Cl	-0.339401	-0.393223	2.154489
Cl	4.095864	1.638024	-0.011446
N	-1.170235	-2.157974	-0.822123
N	-1.771862	-2.911706	0.099501
N	0.386412	-3.489136	-0.093331
C	-1.748560	0.231220	-0.565670
C	-2.592499	1.344952	-1.191411
C	-1.838954	-1.031392	-1.431419
C	-0.300936	0.612507	-0.376487
C	-2.554796	2.667797	-0.433742
C	0.418929	0.356691	0.787718
C	0.407495	1.189797	-1.430511
C	-3.016152	2.566281	1.012766
C	1.765168	0.670629	0.916119
C	1.750380	1.509326	-1.341324
C	0.113660	-2.502750	-0.913057
C	2.418563	1.247203	-0.156553
C	-0.803375	-3.692343	0.500387
H	-2.187295	-0.013586	0.402423
H	-2.293411	1.511753	-2.230321
H	-3.625583	0.987926	-1.236952
H	-1.392123	-0.864784	-2.412027
H	-2.880374	-1.306044	-1.590713
H	-1.547070	3.090163	-0.467158
H	-3.191293	3.378831	-0.964488
H	-0.102688	1.395066	-2.363349
H	-3.062189	3.551468	1.478396
H	-2.344711	1.958599	1.622043
H	-4.011870	2.123460	1.082809
H	2.291079	0.460421	1.836940
H	2.263009	1.955301	-2.182335
H	0.801287	-2.032486	-1.598523
H	-0.962148	-4.448559	1.253409

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	1.733637
Cl2	C17	1.728333
N3	C16	1.332489
N3	N4	1.333963
N3	C8	1.444858
N4	C18	1.306932
N5	C16	1.311221
N5	C18	1.345135
C6	C7	1.531073
C6	H19	1.090698
C6	C8	1.533585
C6	C9	1.508902
C7	H20	1.093897
C7	H21	1.093985
C7	C10	1.524927
C8	H22	1.090417
C8	H23	1.088744
C9	C12	1.395029
C9	C11	1.392487
C10	C13	1.521690
C10	H24	1.093170
C10	H25	1.091966
C11	C14	1.388310
C12	C15	1.383255
C12	H26	1.082871
C13	H27	1.090653
C13	H28	1.091480
C13	H29	1.091994
C14	C17	1.382023
C14	H30	1.081056
C15	C17	1.385229
C15	H31	1.081195
C16	H32	1.078815
C18	H33	1.078941

Solvation input


CPCM Dielectric	-0.02496330Eh
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	-1589.15759120	Eh
Nuclear Repulsion	1601.71677865	Eh
Electronic Energy	-3190.87436986	Eh
One Electron Energy	-5360.38432396	Eh
Two Electron Energy	2169.50995411	Eh
Potential Energy	-3174.08530389	Eh
Kinetic Energy	1584.92771268	Eh
Virial Ratio	2.00266881
Dispersion correction	-0.019025835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.05126	25.06879	-0.98246
y	9.37614	-7.73717	1.63898
z	-9.85894	8.01542	-1.84352
μ [Debye]			6.74896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1575912	Eh
Final Single Point Energy	-1589.17661704
CPCM Dielectric	-0.0249633	Eh
Nuclear Repulsion	1601.71677865	Eh
Dispersion correction	-0.019025835	Eh

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