propiconazole_RS_CONF21_gas

Title:	propiconazole_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207050
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_CONF21_gas
Cl	1.044329	-0.799835	-2.222679
Cl	5.816192	-0.245907	0.076500
O	-0.859842	-0.777201	0.002769
O	-0.559583	0.562027	1.765524
N	-2.061144	1.734454	-0.403831
N	-2.725057	2.432192	0.522261
N	-4.156735	1.475933	-0.916250
C	-0.189586	0.366697	0.440556
C	-1.384078	-1.489909	1.118167
C	-0.816746	-0.714102	2.307935
C	-2.901466	-1.520788	1.078739
C	-0.634602	1.591534	-0.370056
C	1.324196	0.193962	0.311609
C	-3.474781	-2.215529	-0.149470
C	1.944449	-0.323673	-0.824356
C	2.148198	0.599573	1.356947
C	-4.992900	-2.129230	-0.201247
C	3.322326	-0.461636	-0.901758
C	3.525156	0.472627	1.303799
C	-2.931223	1.164521	-1.250393
C	4.104403	-0.067971	0.169418
C	-3.975192	2.252280	0.174889
H	-0.991199	-2.512013	1.089344
H	-1.525049	-0.603733	3.129156
H	0.099978	-1.176059	2.694106
H	-3.288874	-0.499420	1.152774
H	-3.248176	-2.042829	1.977745
H	-0.267401	1.508931	-1.392339
H	-0.206256	2.491886	0.068187
H	-3.157859	-3.263286	-0.153188
H	-3.056910	-1.770051	-1.054207
H	1.697666	1.027084	2.242000
H	-5.317793	-1.091107	-0.278985
H	-5.391570	-2.664713	-1.062810
H	-5.448656	-2.559601	0.692359
H	3.776663	-0.872054	-1.792220
H	4.138018	0.791028	2.135046
H	-2.625897	0.545677	-2.079502
H	-4.788141	2.702855	0.722308

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	1.729813
Cl2	C21	1.723519
O3	C9	1.423688
O3	C8	1.396210
O4	C10	1.410265
O4	C8	1.389457
N5	C12	1.434081
N5	C20	1.341092
N5	N6	1.336138
N6	C22	1.309913
N7	C22	1.351391
N7	C20	1.307864
C8	C12	1.534717
C8	C13	1.529052
C9	C10	1.529474
C9	C11	1.518214
C9	H23	1.095391
C10	H25	1.096775
C10	H24	1.090082
C11	C14	1.523106
C11	H27	1.095877
C11	H26	1.094878
C12	H28	1.089368
C12	H29	1.089115
C13	C15	1.393943
C13	C16	1.391485
C14	C17	1.521451
C14	H30	1.094645
C14	H31	1.091612
C15	C18	1.386928
C16	C19	1.383818
C16	H32	1.081232
C17	H35	1.091542
C17	H33	1.090549
C17	H34	1.089941
C18	C21	1.383486
C18	H36	1.080642
C19	C21	1.383688
C19	H37	1.080718
C20	H38	1.078709
C22	H39	1.078690

Total SCF energy

	Value	Units
Total Energy	-1817.01921830	Eh
Nuclear Repulsion	2186.25148437	Eh
Electronic Energy	-4003.27070267	Eh
One Electron Energy	-6837.72136812	Eh
Two Electron Energy	2834.45066545	Eh
Potential Energy	-3628.93906047	Eh
Kinetic Energy	1811.91984217	Eh
Virial Ratio	2.00281435
Dispersion correction	-0.023366653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.29017	38.04509	0.75492
y	-7.97915	7.37878	-0.60037
z	10.33607	-9.74351	0.59256
μ [Debye]			2.87738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0192183	Eh
Final Single Point Energy	-1817.04258496
Nuclear Repulsion	2186.25148437	Eh
Dispersion correction	-0.023366653	Eh

Report data

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