penconazole_CONF16_gas

Title:	penconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435330
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_CONF16_gas
Cl	-0.116643	0.902435	-2.496822
Cl	3.976678	1.427547	0.871654
N	-1.246921	-2.271116	-0.171537
N	-1.463444	-2.754037	1.053459
N	0.375665	-3.677306	0.162882
C	-1.861746	0.098930	0.056709
C	-2.760533	1.201082	-0.518314
C	-2.065945	-1.214627	-0.705813
C	-0.397001	0.450593	0.187517
C	-2.571646	2.572045	0.122894
C	0.449356	0.816981	-0.857001
C	0.187127	0.374887	1.451159
C	-2.869731	2.607702	1.615200
C	1.787995	1.119523	-0.658471
C	1.518717	0.666848	1.684217
C	-0.139071	-2.822263	-0.684006
C	2.314559	1.047207	0.618407
C	-0.470291	-3.597499	1.209054
H	-2.209995	-0.098222	1.074189
H	-2.618820	1.287872	-1.596162
H	-3.798494	0.881401	-0.376046
H	-1.821095	-1.106470	-1.761549
H	-3.112557	-1.515573	-0.640349
H	-1.553628	2.926650	-0.058181
H	-3.227888	3.278333	-0.391032
H	-0.429501	0.062159	2.284233
H	-2.818686	3.625942	2.000326
H	-2.158494	2.014310	2.190967
H	-3.869514	2.224899	1.829228
H	2.410895	1.404360	-1.494374
H	1.930867	0.594251	2.680518
H	0.244088	-2.572847	-1.661962
H	-0.354299	-4.179384	2.110066

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	1.736856
Cl2	C17	1.723784
N3	C16	1.339298
N3	N4	1.334433
N3	C8	1.439590
N4	C18	1.312246
N5	C18	1.347771
N5	C16	1.308920
C6	H19	1.093349
C6	C8	1.532504
C6	C7	1.534017
C6	C9	1.512037
C7	H20	1.090583
C7	H21	1.095353
C7	C10	1.525243
C8	H22	1.089141
C8	H23	1.090986
C9	C12	1.394176
C9	C11	1.393405
C10	C13	1.522203
C10	H24	1.093112
C10	H25	1.092527
C11	C14	1.386687
C12	H26	1.082609
C12	C15	1.383000
C13	H27	1.089835
C13	H29	1.091747
C13	H28	1.090633
C14	C17	1.383082
C14	H30	1.080681
C15	H31	1.080626
C15	C17	1.383470
C16	H32	1.079545
C18	H33	1.078827

Total SCF energy

	Value	Units
Total Energy	-1589.14207322	Eh
Nuclear Repulsion	1591.50932050	Eh
Electronic Energy	-3180.65139372	Eh
One Electron Energy	-5339.77696422	Eh
Two Electron Energy	2159.12557050	Eh
Potential Energy	-3174.03631696	Eh
Kinetic Energy	1584.89424375	Eh
Virial Ratio	2.00268020
Dispersion correction	-0.018680891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05317	26.15176	-0.90141
y	4.72539	-3.86212	0.86328
z	7.77136	-7.99353	-0.22217
μ [Debye]			3.22233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14207322	Eh
Final Single Point Energy	-1589.16075411
Nuclear Repulsion	1591.5093205	Eh
Dispersion correction	-0.018680891	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License