penconazole_CONF14_water

Title:	penconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465722
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_CONF14_water
Cl	-0.041143	-1.078704	-2.339490
Cl	-4.356913	0.172143	0.523946
N	1.942230	1.691692	-0.124390
N	2.225571	2.219651	1.079007
N	0.908780	3.532975	-0.052172
C	1.621715	-0.693687	0.369118
C	2.104106	-2.106052	0.022767
C	2.375636	0.345777	-0.463898
C	0.122084	-0.497144	0.331142
C	1.441419	-3.179409	0.875669
C	-0.692770	-0.634837	-0.792275
C	-0.518081	-0.137782	1.517064
C	2.009755	-4.563626	0.605881
C	-2.064054	-0.429552	-0.745488
C	-1.883624	0.071662	1.601561
C	1.139051	2.469462	-0.811437
C	-2.647873	-0.077921	0.458329
C	1.590181	3.347107	1.103399
H	1.915447	-0.523292	1.408472
H	1.954592	-2.327363	-1.034992
H	3.185277	-2.131280	0.188828
H	2.229167	0.222070	-1.534259
H	3.443775	0.280647	-0.265114
H	1.567632	-2.928730	1.933220
H	0.363994	-3.187750	0.689993
H	0.079421	-0.022371	2.412299
H	3.080359	-4.602708	0.814573
H	1.866478	-4.854868	-0.436345
H	1.526098	-5.318484	1.226772
H	-2.664223	-0.544047	-1.637580
H	-2.336175	0.343834	2.544890
H	0.754076	2.293335	-1.802915
H	1.594397	4.050827	1.918530
H	0.328886	4.326561	-0.301596

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	1.736522
Cl2	C17	1.728484
N3	N4	1.344317
N3	C8	1.454164
N3	C16	1.312271
N4	C18	1.294400
N5	C16	1.326864
N5	H34	1.014036
N5	C18	1.354326
C6	H19	1.093421
C6	C7	1.532134
C6	C8	1.530620
C6	C9	1.512932
C7	H21	1.094141
C7	H20	1.090957
C7	C10	1.522725
C8	H23	1.088429
C8	H22	1.087396
C9	C12	1.394763
C9	C11	1.394637
C10	H25	1.093339
C10	C13	1.520476
C10	H24	1.094159
C11	C14	1.387354
C12	C15	1.384093
C12	H26	1.082485
C13	H29	1.090523
C13	H27	1.091454
C13	H28	1.091598
C14	C17	1.383353
C14	H30	1.081268
C15	C17	1.383268
C15	H31	1.081087
C16	H32	1.078079
C18	H33	1.076884

Solvation input


CPCM Dielectric	-0.11133747Eh
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	-1589.60960723	Eh
Nuclear Repulsion	1597.70372154	Eh
Electronic Energy	-3187.31332877	Eh
One Electron Energy	-5332.38201444	Eh
Two Electron Energy	2145.06868567	Eh
Potential Energy	-3174.84053928	Eh
Kinetic Energy	1585.23093205	Eh
Virial Ratio	2.00276217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.10928	-21.52600	2.58328
y	-12.05033	17.24814	5.19782
z	8.04274	-8.35047	-0.30773
μ [Debye]			14.77425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60960723	Eh
Dispersion correction	-0.01840939	Eh
Final Single Point Energy	-1589.62801663	Eh
CPCM Dielectric	-0.11133747	Eh
Nuclear Repulsion	1597.70372154	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License