penconazole_CONF73_water

Title:	penconazole_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466732
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_CONF73_water
Cl	-0.185874	0.860553	2.374602
Cl	-3.973957	-1.815558	-0.239264
N	2.456432	-0.847645	-0.067919
N	2.795644	-1.325535	-1.269195
N	2.131919	-3.013828	-0.068219
C	1.221374	1.258258	-0.474857
C	1.151610	2.735402	-0.072323
C	2.391998	0.575404	0.240035
C	-0.079210	0.499300	-0.338942
C	0.083649	3.505425	-0.837437
C	-0.773417	0.274511	0.849777
C	-0.649054	-0.031797	-1.495645
C	0.058400	4.977512	-0.458908
C	-1.962610	-0.438141	0.891689
C	-1.838886	-0.738876	-1.492135
C	2.044924	-1.891700	0.631314
C	-2.487367	-0.937808	-0.286533
C	2.600333	-2.630217	-1.244020
H	1.462238	1.250172	-1.542439
H	0.985596	2.841200	1.000601
H	2.130719	3.180267	-0.273717
H	2.328002	0.637906	1.323368
H	3.335101	1.028425	-0.061969
H	0.260745	3.400839	-1.912023
H	-0.899700	3.067658	-0.645707
H	-0.142515	0.122480	-2.440101
H	-0.175671	5.108704	0.599151
H	-0.693501	5.521832	-1.031251
H	1.022537	5.454678	-0.644399
H	-2.469206	-0.595185	1.833815
H	-2.246304	-1.124691	-2.416106
H	1.703349	-1.807658	1.650754
H	2.813309	-3.265334	-2.088217
H	3.141174	-0.721206	-2.010270

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	1.736014
Cl2	C17	1.727029
N3	C8	1.457414
N3	C16	1.322239
N3	N4	1.336603
N4	C18	1.319460
N4	H34	1.016758
N5	C16	1.325174
N5	C18	1.322527
C6	C8	1.532227
C6	H19	1.094446
C6	C7	1.532597
C6	C9	1.511955
C7	H20	1.090834
C7	H21	1.094129
C7	C10	1.522785
C8	H22	1.087020
C8	H23	1.088980
C9	C11	1.394814
C9	C12	1.394542
C10	C13	1.520185
C10	H24	1.094092
C10	H25	1.093332
C11	C14	1.387015
C12	H26	1.082765
C12	C15	1.384078
C13	H27	1.091554
C13	H28	1.090512
C13	H29	1.091629
C14	C17	1.383201
C14	H30	1.081159
C15	C17	1.383321
C15	H31	1.081002
C16	H32	1.078422
C18	H33	1.077683

Solvation input


CPCM Dielectric	-0.12027806Eh
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	-1589.59858318	Eh
Nuclear Repulsion	1599.31959583	Eh
Electronic Energy	-3188.91817901	Eh
One Electron Energy	-5334.66149410	Eh
Two Electron Energy	2145.74331509	Eh
Potential Energy	-3174.81904051	Eh
Kinetic Energy	1585.22045733	Eh
Virial Ratio	2.00276184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.84656	-12.32980	5.51676
y	23.70123	-24.15194	-0.45071
z	-10.91873	8.56009	-2.35864
μ [Debye]			15.29329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59858318	Eh
Dispersion correction	-0.01867093	Eh
Final Single Point Energy	-1589.61725411	Eh
CPCM Dielectric	-0.12027806	Eh
Nuclear Repulsion	1599.31959583	Eh

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