propiconazole_RS_CONF93_gas

Title:	propiconazole_RS_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434657
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_CONF93_gas
Cl	1.805811	1.964287	1.790332
Cl	4.243071	-0.987225	-1.911134
O	-1.793617	-0.565483	0.833712
O	-0.695079	0.557274	2.410672
N	-1.557701	1.728073	-0.938653
N	-0.628417	2.265318	-1.734665
N	-2.214144	1.253867	-2.955094
C	-0.844740	0.437159	1.026729
C	-1.570014	-1.530187	1.850860
C	-1.071510	-0.663104	3.013206
C	-2.843789	-2.298741	2.126113
C	-1.416880	1.753177	0.491188
C	0.466993	0.080537	0.330226
C	-3.378410	-3.084957	0.931208
C	1.677403	0.711255	0.607271
C	0.462909	-0.868761	-0.687327
C	-2.424910	-4.152201	0.410102
C	2.840277	0.383700	-0.073605
C	1.607722	-1.209340	-1.384632
C	-2.494075	1.121435	-1.684598
C	2.797446	-0.580209	-1.064166
C	-1.062650	1.959042	-2.931666
H	-0.774015	-2.219101	1.537737
H	-1.858221	-0.470785	3.749627
H	-0.223349	-1.120704	3.528540
H	-3.607994	-1.600849	2.481171
H	-2.644638	-2.986278	2.954890
H	-0.759657	2.581306	0.747045
H	-2.389013	1.928697	0.954824
H	-3.635447	-2.394291	0.124718
H	-4.316736	-3.558110	1.230253
H	-0.466559	-1.353290	-0.953114
H	-2.138653	-4.851580	1.198188
H	-2.888170	-4.731652	-0.388147
H	-1.508513	-3.723795	0.001525
H	3.766628	0.886412	0.164402
H	1.570616	-1.949349	-2.171227
H	-3.344980	0.610099	-1.262415
H	-0.533466	2.259637	-3.822113

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	1.728066
Cl2	C21	1.724195
O3	C9	1.419592
O3	C8	1.393885
O4	C10	1.412115
O4	C8	1.397184
N5	C12	1.436978
N5	C20	1.342103
N5	N6	1.336352
N6	C22	1.309647
N7	C20	1.307693
N7	C22	1.350466
C8	C13	1.527396
C8	C12	1.531683
C9	C10	1.533423
C9	C11	1.512925
C9	H23	1.098300
C10	H25	1.092860
C10	H24	1.094631
C11	H26	1.094134
C11	C14	1.527008
C11	H27	1.095098
C12	H29	1.091242
C12	H28	1.087751
C13	C16	1.391617
C13	C15	1.392714
C14	H31	1.092592
C14	C17	1.523064
C14	H30	1.092481
C15	C18	1.386781
C16	H32	1.081352
C16	C19	1.383049
C17	H35	1.090986
C17	H34	1.089759
C17	H33	1.091858
C18	H36	1.080506
C18	C21	1.382811
C19	C21	1.383455
C19	H37	1.080612
C20	H38	1.078769
C22	H39	1.078559

Total SCF energy

	Value	Units
Total Energy	-1817.01750024	Eh
Nuclear Repulsion	2207.76925080	Eh
Electronic Energy	-4024.78675103	Eh
One Electron Energy	-6880.83700532	Eh
Two Electron Energy	2856.05025429	Eh
Potential Energy	-3628.93379047	Eh
Kinetic Energy	1811.91629023	Eh
Virial Ratio	2.00281537
Dispersion correction	-0.023035213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.33651	31.56552	-0.77099
y	-22.17461	21.07218	-1.10242
z	9.06787	-7.74923	1.31863
μ [Debye]			4.78814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01750024	Eh
Final Single Point Energy	-1817.04053545
Nuclear Repulsion	2207.7692508	Eh
Dispersion correction	-0.023035213	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License