propiconazole_RR_CONF150_gas

Title:	propiconazole_RR_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF150_gas
Cl	1.212102	-0.080638	-3.015007
Cl	2.562976	-4.421911	-0.241783
O	-1.527501	0.706233	0.450491
O	-1.289325	0.864303	-1.777735
N	0.929169	1.991525	0.904316
N	0.314448	2.644573	1.895606
N	2.165380	1.635160	2.656485
C	-0.587411	0.717783	-0.570022
C	-2.663689	1.417428	-0.007437
C	-2.660537	1.045788	-1.483931
C	-3.887216	1.000784	0.777055
C	0.353582	1.935614	-0.410356
C	0.193525	-0.584401	-0.526413
C	-3.774017	1.227459	2.283709
C	1.021796	-1.004729	-1.565446
C	0.135481	-1.388192	0.608481
C	-3.474622	2.667316	2.678915
C	1.748589	-2.183457	-1.485353
C	0.855708	-2.564924	0.713084
C	2.029861	1.389234	1.379141
C	1.658227	-2.958406	-0.343100
C	1.090503	2.405877	2.923603
H	-2.500773	2.497999	0.109214
H	-3.220937	0.121151	-1.665351
H	-3.068042	1.829637	-2.124253
H	-4.098379	-0.054204	0.579342
H	-4.738573	1.567525	0.386081
H	-0.205138	2.858233	-0.564578
H	1.147873	1.907154	-1.155165
H	-3.003297	0.571230	2.692708
H	-4.714001	0.910192	2.741354
H	-0.487368	-1.085814	1.437292
H	-3.529893	2.787870	3.760865
H	-2.473109	2.972697	2.374335
H	-4.192879	3.361988	2.238176
H	2.376834	-2.489520	-2.309556
H	0.792441	-3.166168	1.608735
H	2.691414	0.796816	0.765578
H	0.878408	2.808350	3.901529

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	C15	1.729563
Cl2	C21	1.723567
O3	C8	1.387570
O3	C9	1.416481
O4	C10	1.414030
O4	C8	1.404536
N5	C20	1.341542
N5	C12	1.436241
N5	N6	1.336791
N6	C22	1.309968
N7	C20	1.307843
N7	C22	1.349340
C8	C12	1.547279
C8	C13	1.519028
C9	C10	1.522551
C9	H23	1.098992
C9	C11	1.511965
C10	H25	1.091097
C10	H24	1.096319
C11	H26	1.093929
C11	H27	1.094927
C11	C14	1.527809
C12	H28	1.089577
C12	H29	1.089242
C13	C15	1.393664
C13	C16	1.391917
C14	C17	1.522831
C14	H30	1.091754
C14	H31	1.092551
C15	C18	1.387099
C16	C19	1.383606
C16	H32	1.079954
C17	H35	1.092114
C17	H34	1.090438
C17	H33	1.090048
C18	C21	1.383276
C18	H36	1.080591
C19	C21	1.383615
C19	H37	1.080596
C20	H38	1.079385
C22	H39	1.078568

Total SCF energy

	Value	Units
Total Energy	-1817.01661068	Eh
Nuclear Repulsion	2194.52011642	Eh
Electronic Energy	-4011.53672710	Eh
One Electron Energy	-6854.28081596	Eh
Two Electron Energy	2842.74408886	Eh
Potential Energy	-3628.93547081	Eh
Kinetic Energy	1811.91886012	Eh
Virial Ratio	2.00281345
Dispersion correction	-0.022801974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.16274	30.97139	-1.19135
y	22.81382	-22.65533	0.15848
z	17.68664	-18.23121	-0.54458
μ [Debye]			3.35382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01661068	Eh
Final Single Point Energy	-1817.03941266
Nuclear Repulsion	2194.52011642	Eh
Dispersion correction	-0.022801974	Eh

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