penconazole_CONF9_water

Title:	penconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207457
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_CONF9_water
Cl	-0.135144	1.054589	2.731672
Cl	4.456388	0.796101	0.010343
N	-1.365730	-1.962773	-0.332588
N	-1.836083	-2.333737	-1.526735
N	0.105634	-3.372325	-1.095136
C	-1.573447	0.493217	0.056505
C	-2.222594	0.957220	-1.252453
C	-1.988868	-0.932053	0.464359
C	-0.068578	0.598981	0.050371
C	-3.711176	1.272078	-1.112720
C	0.669063	0.833610	1.210074
C	0.661042	0.402931	-1.120756
C	-3.993331	2.542456	-0.321722
C	2.054077	0.899093	1.215214
C	2.044144	0.454928	-1.151781
C	-0.206835	-2.579382	-0.099268
C	2.729960	0.710117	0.022958
C	-0.924023	-3.176727	-1.938763
H	-1.951808	1.132988	0.857067
H	-1.709806	1.858084	-1.600813
H	-2.085143	0.206864	-2.033120
H	-3.068512	-1.053863	0.395778
H	-1.717825	-1.119362	1.502467
H	-4.134344	1.377896	-2.114104
H	-4.240253	0.429186	-0.658697
H	0.138970	0.203134	-2.047078
H	-3.544197	3.411814	-0.805468
H	-3.601581	2.496076	0.695990
H	-5.065137	2.726679	-0.241822
H	2.590965	1.095264	2.132756
H	2.573662	0.300055	-2.081231
H	0.360948	-2.438142	0.807088
H	-1.010314	-3.681937	-2.887880

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	1.735178
Cl2	C17	1.728614
N3	C8	1.444233
N3	N4	1.335977
N3	C16	1.333298
N4	C18	1.308531
N5	C18	1.345421
N5	C16	1.310782
C6	C8	1.539582
C6	C7	1.532991
C6	C9	1.508594
C6	H19	1.092412
C7	C10	1.527919
C7	H20	1.093555
C7	H21	1.091498
C8	H23	1.089136
C8	H22	1.088656
C9	C11	1.394301
C9	C12	1.393671
C10	C13	1.522875
C10	H25	1.093858
C10	H24	1.092263
C11	C14	1.386571
C12	C15	1.384427
C12	H26	1.081920
C13	H27	1.091565
C13	H28	1.091493
C13	H29	1.090454
C14	C17	1.383475
C14	H30	1.081025
C15	C17	1.384007
C15	H31	1.080857
C16	H32	1.078799
C18	H33	1.078660

Solvation input


CPCM Dielectric	-0.02060504Eh
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	-1589.15451549	Eh
Nuclear Repulsion	1574.27618869	Eh
Electronic Energy	-3163.43070418	Eh
One Electron Energy	-5305.15700124	Eh
Two Electron Energy	2141.72629706	Eh
Potential Energy	-3174.06506807	Eh
Kinetic Energy	1584.91055258	Eh
Virial Ratio	2.00267773
Dispersion correction	-0.018141846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83465	29.80587	-1.02879
y	4.19220	-3.20833	0.98387
z	-11.27245	11.73729	0.46483
μ [Debye]			3.80631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15451549	Eh
Final Single Point Energy	-1589.17265733
CPCM Dielectric	-0.02060504	Eh
Nuclear Repulsion	1574.27618869	Eh
Dispersion correction	-0.018141846	Eh

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