penconazole_CONF13_octanol

Title:	penconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435308
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_CONF13_octanol
Cl	0.174719	0.592078	3.034820
Cl	4.155907	1.396983	-0.437535
N	-1.294435	-2.207792	-0.288074
N	-0.024937	-2.614700	-0.335520
N	-1.116962	-3.256565	-2.180209
C	-1.654089	0.101997	0.593149
C	-2.626820	0.615909	-0.468399
C	-1.787145	-1.414374	0.814020
C	-0.210518	0.469107	0.342665
C	-2.676739	2.135759	-0.570210
C	0.693457	0.687070	1.380635
C	0.302837	0.542182	-0.950297
C	-3.707278	2.610302	-1.583326
C	2.031509	0.976503	1.159656
C	1.632755	0.822939	-1.208726
C	-1.934042	-2.597098	-1.395005
C	2.489257	1.040947	-0.143795
C	0.036742	-3.238191	-1.484074
H	-1.965866	0.547717	1.541643
H	-2.407886	0.191394	-1.452640
H	-3.623823	0.248750	-0.205203
H	-2.834685	-1.667268	0.976115
H	-1.239596	-1.722992	1.702632
H	-2.908854	2.554469	0.413637
H	-1.694353	2.529702	-0.842544
H	-0.350765	0.373310	-1.796382
H	-3.729876	3.698881	-1.648470
H	-4.712169	2.276726	-1.316742
H	-3.488333	2.227113	-2.582147
H	2.701078	1.146130	1.991328
H	1.991192	0.868113	-2.227784
H	-2.977317	-2.390702	-1.577827
H	0.946578	-3.701605	-1.832611

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	1.736214
Cl2	C17	1.729383
N3	N4	1.333960
N3	C16	1.336395
N3	C8	1.444606
N4	C18	1.308328
N5	C18	1.347581
N5	C16	1.311130
C6	C7	1.528789
C6	H19	1.093395
C6	C8	1.538138
C6	C9	1.510433
C7	C10	1.524074
C7	H20	1.094018
C7	H21	1.094574
C8	H22	1.089757
C8	H23	1.088433
C9	C12	1.393063
C9	C11	1.393578
C10	H25	1.092904
C10	H24	1.094144
C10	C13	1.521054
C11	C14	1.386718
C12	H26	1.082392
C12	C15	1.383579
C13	H28	1.091854
C13	H29	1.091977
C13	H27	1.090761
C14	C17	1.382993
C14	H30	1.081099
C15	C17	1.383908
C15	H31	1.081202
C16	H32	1.079095
C18	H33	1.078903

Solvation input


CPCM Dielectric	-0.02123593Eh
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	-1589.16569549	Eh
Nuclear Repulsion	1568.72286103	Eh
Electronic Energy	-3157.88855652	Eh
One Electron Energy	-5294.46271612	Eh
Two Electron Energy	2136.57415960	Eh
Potential Energy	-3174.05238989	Eh
Kinetic Energy	1584.88669440	Eh
Virial Ratio	2.00269988
Dispersion correction	-0.017763440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.65159	28.81560	-1.83599
y	4.11559	-3.33892	0.77667
z	-11.87829	12.19992	0.32163
μ [Debye]			5.13261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16569549	Eh
Final Single Point Energy	-1589.18345893
CPCM Dielectric	-0.02123593	Eh
Nuclear Repulsion	1568.72286103	Eh
Dispersion correction	-0.017763440	Eh

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