propiconazole_RR_CONF20_gas

Title:	propiconazole_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207395
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF20_gas
Cl	0.255568	-0.202337	1.939452
Cl	1.733529	-4.393394	-0.967525
O	-1.153945	1.627769	0.174320
O	-0.986242	1.546510	-2.036148
N	1.682297	2.255231	0.340784
N	2.768013	1.480267	0.427158
N	2.412585	2.553494	2.364010
C	-0.274346	1.312794	-0.855718
C	-2.477980	1.351353	-0.259849
C	-2.312488	1.140825	-1.777013
C	-3.088470	0.161820	0.459640
C	0.891759	2.306499	-0.854272
C	0.210880	-0.137903	-0.805433
C	-4.553122	-0.046367	0.091056
C	0.472105	-0.858535	0.358949
C	0.460620	-0.778712	-2.017272
C	-5.167837	-1.232685	0.819303
C	0.935221	-2.166756	0.309029
C	0.926650	-2.077829	-2.090761
C	1.481725	2.883566	1.508902
C	1.158959	-2.768401	-0.914370
C	3.169698	1.688202	1.656390
H	-3.078119	2.244231	-0.052143
H	-2.464405	0.089093	-2.051628
H	-2.985564	1.753035	-2.377015
H	-3.001389	0.314866	1.538126
H	-2.515550	-0.741736	0.227985
H	0.483248	3.311789	-0.969065
H	1.547669	2.103756	-1.699603
H	-4.655078	-0.196568	-0.988746
H	-5.121056	0.859907	0.323301
H	0.279291	-0.243575	-2.939324
H	-6.215088	-1.368177	0.550263
H	-4.642459	-2.158030	0.579531
H	-5.118654	-1.099500	1.900835
H	1.126184	-2.704395	1.226647
H	1.107260	-2.543869	-3.048853
H	0.656215	3.556283	1.681041
H	4.047939	1.205796	2.055494

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	1.724956
Cl2	C21	1.724401
O3	C9	1.420555
O3	C8	1.390641
O4	C10	1.410907
O4	C8	1.398154
N5	C12	1.433784
N5	C20	1.341467
N5	N6	1.336716
N6	C22	1.309809
N7	C22	1.350065
N7	C20	1.306391
C8	C12	1.532075
C8	C13	1.530521
C9	C10	1.540616
C9	C11	1.518338
C9	H23	1.095691
C10	H24	1.097557
C10	H25	1.089878
C11	C14	1.524599
C11	H27	1.094676
C11	H26	1.092766
C12	H28	1.091177
C12	H29	1.088994
C13	C15	1.394035
C13	C16	1.393399
C14	C17	1.521699
C14	H30	1.094956
C14	H31	1.094449
C15	C18	1.388672
C16	C19	1.382132
C16	H32	1.081403
C17	H35	1.090811
C17	H34	1.090769
C17	H33	1.089713
C18	C21	1.381572
C18	H36	1.080530
C19	C21	1.383746
C19	H37	1.080626
C20	H38	1.078725
C22	H39	1.078567

Total SCF energy

	Value	Units
Total Energy	-1817.01481563	Eh
Nuclear Repulsion	2227.43660667	Eh
Electronic Energy	-4044.45142231	Eh
One Electron Energy	-6920.43664941	Eh
Two Electron Energy	2875.98522711	Eh
Potential Energy	-3628.94212465	Eh
Kinetic Energy	1811.92730902	Eh
Virial Ratio	2.00280779
Dispersion correction	-0.023301155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46157	29.79085	-1.67072
y	10.76241	-10.54929	0.21311
z	-4.79526	3.64963	-1.14563
μ [Debye]			5.17754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01481563	Eh
Final Single Point Energy	-1817.03811679
Nuclear Repulsion	2227.43660667	Eh
Dispersion correction	-0.023301155	Eh

Report data

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