propiconazole_RS_CONF208_gas

Title:	propiconazole_RS_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207052
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_RS_CONF208_gas
Cl	0.870207	-1.042918	-2.138728
Cl	5.687546	-0.515486	0.072374
O	-1.017633	-0.664661	0.062109
O	-0.621657	0.809392	1.689999
N	-2.063369	1.865181	-0.565053
N	-2.668492	2.681320	0.302956
N	-4.180579	1.679000	-1.017883
C	-0.272461	0.467639	0.389030
C	-1.522073	-1.271336	1.246474
C	-0.939815	-0.390878	2.356797
C	-3.040763	-1.298513	1.229146
C	-0.648431	1.636002	-0.531491
C	1.228028	0.192779	0.276553
C	-3.654393	-2.050608	0.052423
C	1.808736	-0.474627	-0.800483
C	2.082391	0.657796	1.271586
C	-3.322461	-3.536272	0.024458
C	3.176282	-0.695905	-0.868218
C	3.449938	0.449886	1.227230
C	-2.981726	1.269489	-1.340093
C	3.988588	-0.236048	0.153029
C	-3.933431	2.540224	-0.006328
H	-1.123862	-2.288871	1.313385
H	-1.655670	-0.166572	3.147978
H	-0.049556	-0.844382	2.808812
H	-3.416246	-0.270746	1.246128
H	-3.373022	-1.763851	2.164062
H	-0.300104	1.435316	-1.544234
H	-0.158454	2.544046	-0.182861
H	-3.340763	-1.585794	-0.883562
H	-4.737558	-1.921208	0.096541
H	1.665237	1.199724	2.109143
H	-3.616505	-4.029311	0.953320
H	-3.846219	-4.037372	-0.789652
H	-2.256964	-3.717811	-0.123881
H	3.599133	-1.220934	-1.712845
H	4.086195	0.818821	2.019107
H	-2.726964	0.561465	-2.113167
H	-4.708137	3.085923	0.509233

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	1.730518
Cl2	C21	1.723673
O3	C9	1.423107
O3	C8	1.394368
O4	C10	1.409430
O4	C8	1.389695
N5	C12	1.433771
N5	C20	1.341237
N5	N6	1.336299
N6	C22	1.309823
N7	C22	1.351308
N7	C20	1.307198
C8	C12	1.534205
C8	C13	1.529597
C9	C10	1.532008
C9	C11	1.519032
C9	H23	1.094727
C10	H25	1.096606
C10	H24	1.090288
C11	C14	1.525407
C11	H27	1.095903
C11	H26	1.094340
C12	H28	1.089612
C12	H29	1.089112
C13	C15	1.393793
C13	C16	1.391498
C14	C17	1.522550
C14	H31	1.091759
C14	H30	1.091093
C15	C18	1.386987
C16	C19	1.383972
C16	H32	1.081298
C17	H33	1.091940
C17	H35	1.090983
C17	H34	1.090045
C18	C21	1.383566
C18	H36	1.080673
C19	C21	1.383675
C19	H37	1.080743
C20	H38	1.078817
C22	H39	1.078777

Total SCF energy

	Value	Units
Total Energy	-1817.01751148	Eh
Nuclear Repulsion	2188.56096325	Eh
Electronic Energy	-4005.57847473	Eh
One Electron Energy	-6842.30811641	Eh
Two Electron Energy	2836.72964168	Eh
Potential Energy	-3628.93706330	Eh
Kinetic Energy	1811.91955182	Eh
Virial Ratio	2.00281357
Dispersion correction	-0.023146861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23875	33.95022	0.71146
y	-8.89328	8.25382	-0.63946
z	11.16883	-10.53073	0.63811
μ [Debye]			2.92282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01751148	Eh
Final Single Point Energy	-1817.04065834
Nuclear Repulsion	2188.56096325	Eh
Dispersion correction	-0.023146861	Eh

Report data

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