penconazole_CONF17_water

Title:	penconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465691
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF17_water
Cl	0.314707	-0.505182	-2.223695
Cl	-4.081370	-1.589605	0.612766
N	2.361237	-0.724871	0.561551
N	3.137026	-1.094165	-0.462272
N	2.024274	-2.853188	0.170955
C	1.146059	1.388520	0.111960
C	1.078407	2.848569	0.567436
C	2.183484	0.659991	0.974979
C	-0.177370	0.665539	0.187276
C	0.107657	3.694489	-0.244546
C	-0.627370	-0.213576	-0.794594
C	-0.983732	0.802341	1.317003
C	0.094544	5.143776	0.215958
C	-1.823002	-0.910439	-0.682695
C	-2.178070	0.122417	1.463617
C	1.688592	-1.809362	0.914229
C	-2.589882	-0.730732	0.452767
C	2.920381	-2.377699	-0.677857
H	1.505006	1.390023	-0.919554
H	0.824688	2.906677	1.629747
H	2.083611	3.270065	0.477000
H	1.877291	0.628054	2.019252
H	3.153611	1.152559	0.924001
H	0.381197	3.643399	-1.302190
H	-0.902027	3.283256	-0.169022
H	-0.668696	1.460444	2.116375
H	-0.600541	5.741907	-0.373955
H	1.081821	5.600121	0.124386
H	-0.209063	5.223124	1.261343
H	-2.141433	-1.581547	-1.468330
H	-2.775786	0.257095	2.354061
H	0.977149	-1.803985	1.725321
H	3.435676	-2.929170	-1.447279
H	3.757174	-0.441616	-0.934312

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.736339
Cl2	C17	1.728525
N3	C16	1.323992
N3	N4	1.336578
N3	C8	1.456146
N4	C18	1.319421
N4	H34	1.016477
N5	C16	1.324655
N5	C18	1.322717
C6	H19	1.092184
C6	C8	1.533560
C6	C7	1.530940
C6	C9	1.509913
C7	H20	1.093734
C7	H21	1.093742
C7	C10	1.522252
C8	H22	1.088706
C8	H23	1.089205
C9	C12	1.394711
C9	C11	1.392628
C10	C13	1.520746
C10	H24	1.093638
C10	H25	1.092830
C11	C14	1.388407
C12	H26	1.082286
C12	C15	1.382113
C13	H29	1.091468
C13	H27	1.090367
C13	H28	1.091491
C14	C17	1.381909
C14	H30	1.081206
C15	C17	1.385377
C15	H31	1.080876
C16	H32	1.078912
C18	H33	1.077803

Solvation input


CPCM Dielectric	-0.11817657Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.60093285	Eh
Nuclear Repulsion	1608.34344823	Eh
Electronic Energy	-3197.94438108	Eh
One Electron Energy	-5352.67014798	Eh
Two Electron Energy	2154.72576690	Eh
Potential Energy	-3174.82748606	Eh
Kinetic Energy	1585.22655321	Eh
Virial Ratio	2.00275947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.41732	-10.76427	5.65305
y	28.87536	-28.49428	0.38108
z	7.87580	-7.12537	0.75042
μ [Debye]			14.52729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60093285	Eh
Dispersion correction	-0.01893097	Eh
Final Single Point Energy	-1589.61986382	Eh
CPCM Dielectric	-0.11817657	Eh
Nuclear Repulsion	1608.34344823	Eh

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