propiconazole_RR_CONF33_gas

Title:	propiconazole_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434890
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_CONF33_gas
Cl	-0.672502	-0.484110	2.444244
Cl	1.758358	-4.168598	-0.534121
O	-1.799971	1.450997	0.480599
O	-0.609871	1.941367	-1.361184
N	1.768050	2.182745	0.486344
N	2.296235	2.754519	-0.598950
N	3.828682	1.492453	0.446590
C	-0.516875	1.414556	-0.068143
C	-2.739294	1.550070	-0.578081
C	-1.940551	2.340159	-1.607380
C	-3.218527	0.194351	-1.076390
C	0.375772	2.311924	0.809647
C	0.045940	-0.002382	-0.154378
C	-3.875174	-0.657188	0.002431
C	0.003150	-0.905681	0.904708
C	0.675886	-0.423456	-1.322145
C	-4.319574	-2.013075	-0.525660
C	0.520700	-2.187631	0.794415
C	1.209254	-1.692893	-1.453625
C	2.695016	1.424668	1.092856
C	1.117490	-2.574980	-0.391542
C	3.531223	2.316721	-0.580398
H	-3.588941	2.122165	-0.194777
H	-2.201164	2.095762	-2.638855
H	-2.055995	3.420972	-1.469072
H	-2.387738	-0.357144	-1.528735
H	-3.936646	0.374014	-1.884148
H	0.244516	2.046274	1.857523
H	0.074326	3.351796	0.683110
H	-4.736594	-0.121862	0.413729
H	-3.181933	-0.798800	0.833194
H	0.752531	0.263030	-2.152403
H	-4.799758	-2.604790	0.253499
H	-5.031117	-1.911028	-1.346737
H	-3.469781	-2.587786	-0.897055
H	0.461567	-2.870748	1.629616
H	1.693539	-1.989791	-2.372929
H	2.496928	0.857918	1.990174
H	4.248244	2.607523	-1.332024

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	1.733320
Cl2	C21	1.723560
O3	C8	1.395987
O3	C9	1.418783
O4	C8	1.399333
O4	C10	1.410800
N5	C12	1.435148
N5	C20	1.342313
N5	N6	1.335578
N6	C22	1.310422
N7	C22	1.350038
N7	C20	1.306696
C8	C12	1.540326
C8	C13	1.527059
C9	C11	1.521825
C9	H23	1.093670
C9	C10	1.523708
C10	H25	1.095725
C10	H24	1.091600
C11	H27	1.095649
C11	C14	1.523207
C11	H26	1.094976
C12	H29	1.090053
C12	H28	1.088964
C13	C15	1.392639
C13	C16	1.392054
C14	H31	1.091240
C14	H30	1.094433
C14	C17	1.521447
C15	C18	1.386874
C16	C19	1.383199
C16	H32	1.080030
C17	H35	1.091043
C17	H34	1.091272
C17	H33	1.089859
C18	C21	1.383001
C18	H36	1.080605
C19	H37	1.080648
C19	C21	1.383661
C20	H38	1.079641
C22	H39	1.078715

Total SCF energy

	Value	Units
Total Energy	-1817.01561891	Eh
Nuclear Repulsion	2234.26053251	Eh
Electronic Energy	-4051.27615142	Eh
One Electron Energy	-6933.82887309	Eh
Two Electron Energy	2882.55272167	Eh
Potential Energy	-3628.93737536	Eh
Kinetic Energy	1811.92175645	Eh
Virial Ratio	2.00281130
Dispersion correction	-0.024137254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.59101	23.94167	-1.64934
y	10.12449	-9.89423	0.23025
z	-10.23434	9.97508	-0.25926
μ [Debye]			4.28394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01561891	Eh
Final Single Point Energy	-1817.03975616
Nuclear Repulsion	2234.26053251	Eh
Dispersion correction	-0.024137254	Eh

Report data

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