propiconazole_RR_CONF170_gas

Title:	propiconazole_RR_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207409
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_CONF170_gas
Cl	0.162487	-1.012767	2.468241
Cl	0.643384	-5.335513	-0.603633
O	-0.602919	1.143742	0.638892
O	0.169262	1.233626	-1.440683
N	1.765499	2.675124	0.386996
N	2.297515	3.414285	-0.590760
N	1.365604	4.729884	0.968264
C	0.424966	0.695307	-0.186097
C	-1.762774	1.388086	-0.144946
C	-1.232043	1.284828	-1.587257
C	-2.874341	0.410161	0.209568
C	1.761504	1.242181	0.321970
C	0.476102	-0.832900	-0.245409
C	-4.259431	0.834378	-0.272568
C	0.356608	-1.655008	0.873765
C	0.683409	-1.456143	-1.472646
C	-4.435202	0.901291	-1.784293
C	0.406410	-3.037496	0.769362
C	0.737775	-2.832503	-1.602755
C	1.206388	3.476956	1.306580
C	0.590192	-3.617880	-0.472864
C	2.038997	4.636437	-0.198862
H	-2.092632	2.409212	0.077649
H	-1.610713	0.385150	-2.087334
H	-1.479754	2.149954	-2.202143
H	-2.899970	0.317437	1.297794
H	-2.628221	-0.584819	-0.177622
H	2.562820	0.934981	-0.347851
H	1.970536	0.829602	1.309099
H	-4.510521	1.804804	0.166528
H	-4.987133	0.128981	0.134825
H	0.803495	-0.843884	-2.355885
H	-4.159372	-0.041279	-2.260434
H	-5.473458	1.106235	-2.044804
H	-3.835647	1.690825	-2.239898
H	0.304358	-3.651421	1.652830
H	0.893723	-3.286100	-2.571199
H	0.710080	3.105834	2.189253
H	2.349785	5.495060	-0.773176

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	1.729887
Cl2	C21	1.723425
O3	C9	1.421045
O3	C8	1.392210
O4	C10	1.409880
O4	C8	1.388941
N5	C12	1.434423
N5	C20	1.342078
N5	N6	1.336191
N6	C22	1.309225
N7	C22	1.350694
N7	C20	1.307531
C8	C12	1.530862
C8	C13	1.530212
C9	C10	1.540324
C9	C11	1.522366
C9	H23	1.095926
C10	H24	1.096763
C10	H25	1.089903
C11	C14	1.526725
C11	H27	1.095663
C11	H26	1.092470
C12	H29	1.090110
C12	H28	1.088641
C13	C15	1.393804
C13	C16	1.391948
C14	C17	1.523380
C14	H30	1.094339
C14	H31	1.092293
C15	C18	1.387319
C16	C19	1.383565
C16	H32	1.081385
C17	H33	1.091435
C17	H35	1.091057
C17	H34	1.089882
C18	C21	1.383382
C18	H36	1.080664
C19	C21	1.383926
C19	H37	1.080719
C20	H38	1.078501
C22	H39	1.078730

Total SCF energy

	Value	Units
Total Energy	-1817.01577706	Eh
Nuclear Repulsion	2174.17618038	Eh
Electronic Energy	-3991.19195744	Eh
One Electron Energy	-6813.32145638	Eh
Two Electron Energy	2822.12949894	Eh
Potential Energy	-3628.93776167	Eh
Kinetic Energy	1811.92198461	Eh
Virial Ratio	2.00281126
Dispersion correction	-0.022285326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.75903	22.73785	-1.02118
y	20.06716	-21.13049	-1.06332
z	-12.10176	11.68546	-0.41630
μ [Debye]			3.89381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01577706	Eh
Final Single Point Energy	-1817.03806238
Nuclear Repulsion	2174.17618038	Eh
Dispersion correction	-0.022285326	Eh

Report data

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