penconazole_CONF61_water

Title:	penconazole_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207460
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_CONF61_water
Cl	0.803007	0.240804	2.680710
Cl	3.908169	3.408054	-0.298776
N	-1.518937	-2.641577	-1.000050
N	-1.172679	-3.689574	-0.249640
N	-3.283316	-3.912076	-0.980041
C	-0.559252	-0.641486	0.066928
C	-1.896443	0.042818	0.400850
C	-0.635308	-1.515195	-1.189350
C	0.565540	0.359404	-0.027740
C	-2.392162	1.060914	-0.618611
C	1.233261	0.825230	1.105195
C	0.976399	0.889988	-1.249530
C	-3.729221	1.662669	-0.211141
C	2.256964	1.757760	1.039236
C	1.995334	1.822124	-1.352669
C	-2.776338	-2.783927	-1.415595
C	2.629620	2.248211	-0.199606
C	-2.257777	-4.419761	-0.273772
H	-0.329461	-1.318669	0.893419
H	-2.658719	-0.729768	0.545915
H	-1.796593	0.533625	1.372451
H	0.350561	-1.899514	-1.448660
H	-1.007173	-0.970394	-2.055560
H	-1.658059	1.862327	-0.733136
H	-2.496626	0.601992	-1.605965
H	0.493566	0.573699	-2.164035
H	-4.506462	0.899351	-0.144983
H	-4.062594	2.409763	-0.932107
H	-3.663802	2.151634	0.762457
H	2.753777	2.091467	1.939398
H	2.283719	2.205084	-2.321353
H	-3.271450	-2.057774	-2.041369
H	-2.307510	-5.368070	0.237832

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	1.734624
Cl2	C17	1.729092
N3	C8	1.444081
N3	N4	1.334656
N3	C16	1.331915
N4	C18	1.308126
N5	C18	1.344727
N5	C16	1.311280
C6	C7	1.538784
C6	C8	1.532118
C6	C9	1.508609
C6	H19	1.092917
C7	C10	1.523666
C7	H20	1.094988
C7	H21	1.093101
C8	H22	1.089440
C8	H23	1.088766
C9	C11	1.395130
C9	C12	1.393950
C10	C13	1.521798
C10	H25	1.093796
C10	H24	1.092834
C11	C14	1.386337
C12	C15	1.384826
C12	H26	1.081428
C13	H29	1.091448
C13	H27	1.091391
C13	H28	1.090449
C14	C17	1.383526
C14	H30	1.080960
C15	C17	1.383265
C15	H31	1.080821
C16	H32	1.078901
C18	H33	1.078657

Solvation input


CPCM Dielectric	-0.02427979Eh
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	-1589.15653498	Eh
Nuclear Repulsion	1523.12817828	Eh
Electronic Energy	-3112.28471326	Eh
One Electron Energy	-5202.57394980	Eh
Two Electron Energy	2090.28923654	Eh
Potential Energy	-3174.06180236	Eh
Kinetic Energy	1584.90526737	Eh
Virial Ratio	2.00268235
Dispersion correction	-0.016655078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.12778	27.11082	-0.01697
y	-4.13432	5.33458	1.20026
z	-10.36122	9.10466	-1.25656
μ [Debye]			4.41706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15653498	Eh
Final Single Point Energy	-1589.17319006
CPCM Dielectric	-0.02427979	Eh
Nuclear Repulsion	1523.12817828	Eh
Dispersion correction	-0.016655078	Eh

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