propiconazole_RS_CONF201_gas

Title:	propiconazole_RS_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434687
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_RS_CONF201_gas
Cl	1.107199	-0.031320	-2.416743
Cl	5.710505	-0.552649	0.213451
O	-0.966340	-0.540454	-0.410207
O	-0.729856	0.167463	1.694566
N	-1.972518	2.052391	-0.163040
N	-2.724952	2.484298	0.852992
N	-3.990254	2.129051	-0.966290
C	-0.266521	0.357054	0.397490
C	-1.643586	-1.496652	0.399639
C	-1.099321	-1.190412	1.794427
C	-3.150497	-1.325867	0.282246
C	-0.567974	1.803363	-0.020013
C	1.240484	0.111786	0.312135
C	-3.947533	-2.461094	0.921542
C	1.920773	-0.075138	-0.890002
C	1.999897	0.112876	1.477958
C	-3.822550	-3.797035	0.199534
C	3.291773	-0.280677	-0.926873
C	3.368819	-0.090429	1.468061
C	-2.745120	1.837991	-1.238611
C	4.007106	-0.293029	0.257441
C	-3.924281	2.517779	0.325702
H	-1.341810	-2.494073	0.067351
H	-1.842577	-1.287354	2.585884
H	-0.237788	-1.821730	2.044199
H	-3.417388	-1.249704	-0.775126
H	-3.435529	-0.375309	0.742044
H	-0.078316	2.022810	-0.968419
H	-0.167779	2.486794	0.727888
H	-4.998845	-2.166533	0.941276
H	-3.661992	-2.582123	1.971765
H	1.504893	0.278021	2.424857
H	-2.806223	-4.192599	0.222397
H	-4.467624	-4.549217	0.653389
H	-4.112899	-3.704961	-0.848141
H	3.792834	-0.427081	-1.872992
H	3.929715	-0.089043	2.391813
H	-2.356079	1.476294	-2.177679
H	-4.783567	2.843094	0.890911

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	1.730538
Cl2	C21	1.723632
O3	C8	1.395579
O3	C9	1.424369
O4	C8	1.390335
O4	C10	1.410780
N5	N6	1.336047
N5	C20	1.341542
N5	C12	1.433602
N6	C22	1.310552
N7	C20	1.307377
N7	C22	1.350817
C8	C12	1.535250
C8	C13	1.529217
C9	H23	1.093770
C9	C11	1.521095
C9	C10	1.528215
C10	H25	1.096899
C10	H24	1.090060
C11	C14	1.527320
C11	H27	1.093717
C11	H26	1.093191
C12	H28	1.089677
C12	H29	1.089307
C13	C15	1.393868
C13	C16	1.391349
C14	H31	1.095057
C14	H30	1.091976
C14	C17	1.523698
C15	C18	1.386812
C16	H32	1.081166
C16	C19	1.383972
C17	H35	1.091056
C17	H33	1.090832
C17	H34	1.089900
C18	C21	1.383638
C18	H36	1.080573
C19	C21	1.383495
C19	H37	1.080705
C20	H38	1.078901
C22	H39	1.078732

Total SCF energy

	Value	Units
Total Energy	-1817.01709754	Eh
Nuclear Repulsion	2169.68585452	Eh
Electronic Energy	-3986.70295206	Eh
One Electron Energy	-6804.50985647	Eh
Two Electron Energy	2817.80690441	Eh
Potential Energy	-3628.93250469	Eh
Kinetic Energy	1811.91540716	Eh
Virial Ratio	2.00281563
Dispersion correction	-0.022418249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.94589	36.54190	0.59601
y	-14.01772	13.10970	-0.90802
z	11.25024	-10.73761	0.51263
μ [Debye]			3.05283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01709754	Eh
Final Single Point Energy	-1817.03951579
Nuclear Repulsion	2169.68585452	Eh
Dispersion correction	-0.022418249	Eh

Report data

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