penconazole_CONF41_octanol

Title:	penconazole_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207494
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF41_octanol
Cl	0.190305	0.822669	-2.368691
Cl	4.026630	3.239161	0.427517
N	-1.357086	-2.892867	-0.155397
N	-1.231137	-3.558640	0.992764
N	-3.022265	-4.283826	-0.136595
C	-0.651087	-0.592959	0.378378
C	-2.001151	0.091761	0.136467
C	-0.443286	-1.829212	-0.508935
C	0.524263	0.358203	0.310954
C	-2.300768	1.210906	1.125854
C	0.960485	1.037031	-0.826692
C	1.230875	0.614356	1.486398
C	-3.649889	1.861908	0.863458
C	2.031224	1.919614	-0.802288
C	2.302231	1.488171	1.547960
C	-2.428723	-3.331933	-0.817242
C	2.694003	2.138755	0.391506
C	-2.248397	-4.381643	0.960750
H	-0.662669	-0.966601	1.406975
H	-2.056933	0.477256	-0.884232
H	-2.790737	-0.661893	0.217743
H	0.572287	-2.210567	-0.401690
H	-0.604011	-1.609894	-1.562067
H	-2.276445	0.810471	2.144351
H	-1.518839	1.973899	1.079469
H	0.926549	0.108887	2.394262
H	-4.464584	1.137563	0.925781
H	-3.685993	2.311174	-0.131259
H	-3.858156	2.652192	1.586127
H	2.338812	2.427728	-1.705818
H	2.816258	1.655422	2.484234
H	-2.729969	-2.938162	-1.775556
H	-2.438298	-5.082946	1.758639

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	1.736919
Cl2	C17	1.728608
N3	C8	1.446161
N3	C16	1.333875
N3	N4	1.333188
N4	C18	1.308884
N5	C18	1.346331
N5	C16	1.312125
C6	C8	1.535847
C6	C7	1.532982
C6	C9	1.513507
C6	H19	1.094420
C7	C10	1.523530
C7	H21	1.094553
C7	H20	1.092495
C8	H22	1.090102
C8	H23	1.087667
C9	C12	1.395200
C9	C11	1.394753
C10	C13	1.520784
C10	H24	1.094658
C10	H25	1.093491
C11	C14	1.387815
C12	C15	1.383888
C12	H26	1.082742
C13	H28	1.092065
C13	H27	1.091919
C13	H29	1.090951
C14	C17	1.382911
C14	H30	1.081275
C15	C17	1.383521
C15	H31	1.081113
C16	H32	1.078967
C18	H33	1.079127

Solvation input


CPCM Dielectric	-0.01898484Eh
Parameters:
Epsilon	9.8629
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	-1589.16535511	Eh
Nuclear Repulsion	1523.62987081	Eh
Electronic Energy	-3112.79522592	Eh
One Electron Energy	-5203.72903896	Eh
Two Electron Energy	2090.93381303	Eh
Potential Energy	-3174.04712484	Eh
Kinetic Energy	1584.88176973	Eh
Virial Ratio	2.00270278
Dispersion correction	-0.016394666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.96130	25.25001	0.28871
y	-5.46154	6.29159	0.83005
z	9.69644	-9.74611	-0.04966
μ [Debye]			2.23737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16535511	Eh
Final Single Point Energy	-1589.18174978
CPCM Dielectric	-0.01898484	Eh
Nuclear Repulsion	1523.62987081	Eh
Dispersion correction	-0.016394666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License