penconazole_CONF15_octanol

Title:	penconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435306
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_CONF15_octanol
Cl	-0.181621	1.016926	2.821875
Cl	4.110020	1.458847	-0.333614
N	-1.253465	-2.319341	-0.284335
N	0.020135	-2.702350	-0.177297
N	-0.901898	-3.575659	-2.020080
C	-1.730391	0.064000	0.317989
C	-2.611094	0.442167	-0.874591
C	-1.853960	-1.425230	0.678690
C	-0.281353	0.455221	0.159897
C	-2.631066	1.933247	-1.202187
C	0.503008	0.875330	1.231920
C	0.358346	0.356441	-1.074079
C	-3.048759	2.821647	-0.038903
C	1.847483	1.189217	1.098462
C	1.697504	0.658449	-1.244977
C	-1.790841	-2.846881	-1.388252
C	2.433439	1.074566	-0.148993
C	0.187266	-3.452110	-1.236815
H	-2.137239	0.579493	1.190459
H	-2.321442	-0.112652	-1.771026
H	-3.630201	0.117629	-0.642360
H	-2.907986	-1.686386	0.773534
H	-1.383797	-1.625548	1.639888
H	-1.653090	2.252491	-1.570823
H	-3.324625	2.082726	-2.033124
H	-0.201595	0.029948	-1.940673
H	-4.014826	2.517577	0.370665
H	-3.141252	3.860686	-0.358471
H	-2.325134	2.805194	0.778282
H	2.423146	1.514805	1.953763
H	2.155819	0.566901	-2.219881
H	-2.817294	-2.685310	-1.678869
H	1.128803	-3.933791	-1.450539

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	1.736872
Cl2	C17	1.729937
N3	N4	1.334245
N3	C8	1.444800
N3	C16	1.336302
N4	C18	1.308683
N5	C18	1.347237
N5	C16	1.311695
C6	H19	1.091999
C6	C8	1.537264
C6	C7	1.529998
C6	C9	1.509224
C7	H21	1.094457
C7	H20	1.093306
C7	C10	1.526774
C8	H23	1.088615
C8	H22	1.090031
C9	C12	1.393438
C9	C11	1.393179
C10	H24	1.092816
C10	H25	1.092623
C10	C13	1.522154
C11	C14	1.387065
C12	H26	1.082181
C12	C15	1.383387
C13	H28	1.091000
C13	H29	1.091648
C13	H27	1.092470
C14	H30	1.081173
C14	C17	1.382980
C15	H31	1.081144
C15	C17	1.384173
C16	H32	1.078967
C18	H33	1.078975

Solvation input


CPCM Dielectric	-0.02101850Eh
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	-1589.16480075	Eh
Nuclear Repulsion	1579.67337685	Eh
Electronic Energy	-3168.83817761	Eh
One Electron Energy	-5316.36697604	Eh
Two Electron Energy	2147.52879843	Eh
Potential Energy	-3174.04606057	Eh
Kinetic Energy	1584.88125982	Eh
Virial Ratio	2.00270275
Dispersion correction	-0.018483000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.01838	26.15269	-1.86568
y	2.54657	-1.82913	0.71744
z	-9.95207	9.97683	0.02475
μ [Debye]			5.08112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16480075	Eh
Final Single Point Energy	-1589.18328375
CPCM Dielectric	-0.0210185	Eh
Nuclear Repulsion	1579.67337685	Eh
Dispersion correction	-0.018483000	Eh

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