penconazole_CONF28_gas

Title:	penconazole_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207535
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_CONF28_gas
Cl	-0.217957	0.710997	2.846845
Cl	4.106626	1.627567	-0.148795
N	-1.318607	-2.227960	-0.887269
N	-0.685180	-2.559497	-2.015704
N	-0.233086	-4.048462	-0.404346
C	-1.678135	-0.058007	0.262106
C	-2.599311	1.174890	0.290708
C	-2.139135	-1.042226	-0.812881
C	-0.223595	0.331316	0.151493
C	-2.538526	2.078727	-0.934816
C	0.510513	0.716503	1.272848
C	0.446735	0.365528	-1.069172
C	-3.467412	3.277301	-0.798570
C	1.835253	1.115628	1.196134
C	1.769086	0.759153	-1.178238
C	-1.034781	-3.126643	0.065066
C	2.457679	1.134424	-0.038698
C	-0.047628	-3.654968	-1.680024
H	-1.812708	-0.559535	1.225143
H	-3.629221	0.831552	0.438573
H	-2.354230	1.762593	1.178590
H	-2.133038	-0.606558	-1.809672
H	-3.173098	-1.326983	-0.603226
H	-1.514757	2.428834	-1.085664
H	-2.807094	1.523325	-1.837946
H	-0.062499	0.062396	-1.973169
H	-4.506016	2.965325	-0.678112
H	-3.417192	3.920305	-1.676788
H	-3.204383	3.884064	0.069100
H	2.371221	1.403963	2.088799
H	2.257904	0.766429	-2.141883
H	-1.427414	-3.074702	1.069174
H	0.574076	-4.188783	-2.381202

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	1.734406
Cl2	C17	1.724627
N3	C8	1.443871
N3	C16	1.339825
N3	N4	1.335856
N4	C18	1.311187
N5	C18	1.347808
N5	C16	1.308745
C6	C7	1.539291
C6	C8	1.528661
C6	C9	1.509799
C6	H19	1.094112
C7	C10	1.523983
C7	H20	1.095655
C7	H21	1.092609
C8	H23	1.092759
C8	H22	1.087858
C9	C11	1.394532
C9	C12	1.393031
C10	C13	1.522489
C10	H25	1.093729
C10	H24	1.092444
C11	C14	1.385685
C12	C15	1.383997
C12	H26	1.080934
C13	H27	1.091118
C13	H29	1.090961
C13	H28	1.089607
C14	C17	1.382960
C14	H30	1.080393
C15	C17	1.383308
C15	H31	1.080559
C16	H32	1.079394
C18	H33	1.078483

Total SCF energy

	Value	Units
Total Energy	-1589.14081356	Eh
Nuclear Repulsion	1557.63925682	Eh
Electronic Energy	-3146.78007039	Eh
One Electron Energy	-5271.95565252	Eh
Two Electron Energy	2125.17558213	Eh
Potential Energy	-3174.02496055	Eh
Kinetic Energy	1584.88414698	Eh
Virial Ratio	2.00268579
Dispersion correction	-0.017130010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57113	27.41083	-1.16030
y	5.76224	-4.90243	0.85981
z	-11.32900	11.27083	-0.05816
μ [Debye]			3.67370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14081356	Eh
Final Single Point Energy	-1589.15794357
Nuclear Repulsion	1557.63925682	Eh
Dispersion correction	-0.017130010	Eh

Report data

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