penconazole_CONF16_water

Title:	penconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207476
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_CONF16_water
Cl	-0.078895	0.745400	-2.531625
Cl	4.037831	1.273325	0.810542
N	-1.269551	-2.257139	-0.170045
N	-1.451722	-2.768619	1.049262
N	0.460965	-3.533311	0.156848
C	-1.850007	0.119911	0.059102
C	-2.718755	1.239426	-0.525225
C	-2.106861	-1.196358	-0.680496
C	-0.374737	0.436725	0.172222
C	-2.570336	2.581471	0.183615
C	0.484868	0.720455	-0.888417
C	0.204652	0.413933	1.440699
C	-3.030864	2.567460	1.633992
C	1.835422	0.979538	-0.706606
C	1.547567	0.666769	1.661414
C	-0.122309	-2.704192	-0.675455
C	2.354721	0.951652	0.575114
C	-0.395562	-3.527384	1.191946
H	-2.193591	-0.046549	1.083108
H	-2.515158	1.366115	-1.588652
H	-3.760864	0.912527	-0.453940
H	-1.916617	-1.115246	-1.748548
H	-3.150353	-1.484390	-0.558170
H	-1.530898	2.918707	0.129454
H	-3.154509	3.322349	-0.368047
H	-0.422269	0.188129	2.293367
H	-2.974346	3.564551	2.071717
H	-2.423049	1.910219	2.258121
H	-4.066730	2.231266	1.714424
H	2.469216	1.196160	-1.554983
H	1.949657	0.638127	2.664060
H	0.235396	-2.422771	-1.653084
H	-0.242325	-4.111655	2.085331

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	1.737407
Cl2	C17	1.729670
N3	C8	1.444612
N3	N4	1.334731
N3	C16	1.330962
N4	C18	1.308265
N5	C18	1.343541
N5	C16	1.311631
C6	C7	1.532800
C6	C8	1.531517
C6	C9	1.513139
C6	H19	1.092862
C7	C10	1.524981
C7	H21	1.094502
C7	H20	1.090128
C8	H23	1.089404
C8	H22	1.087891
C9	C12	1.394720
C9	C11	1.394410
C10	C13	1.521800
C10	H24	1.094117
C10	H25	1.092927
C11	C14	1.387146
C12	C15	1.384219
C12	H26	1.082155
C13	H29	1.092023
C13	H28	1.091303
C13	H27	1.090407
C14	C17	1.383205
C14	H30	1.080909
C15	C17	1.383005
C15	H31	1.080646
C16	H32	1.078383
C18	H33	1.078421

Solvation input


CPCM Dielectric	-0.02155487Eh
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	-1589.15516513	Eh
Nuclear Repulsion	1595.19176891	Eh
Electronic Energy	-3184.34693404	Eh
One Electron Energy	-5347.18123592	Eh
Two Electron Energy	2162.83430188	Eh
Potential Energy	-3174.08548382	Eh
Kinetic Energy	1584.93031869	Eh
Virial Ratio	2.00266564
Dispersion correction	-0.018791893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71128	26.28501	-1.42627
y	5.75622	-4.64879	1.10744
z	8.24526	-8.61675	-0.37149
μ [Debye]			4.68592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15516513	Eh
Final Single Point Energy	-1589.17395702
CPCM Dielectric	-0.02155487	Eh
Nuclear Repulsion	1595.19176891	Eh
Dispersion correction	-0.018791893	Eh

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