propiconazole_RR_CONF52_gas

Title:	propiconazole_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207366
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_CONF52_gas
Cl	-0.004576	-1.024229	2.280802
Cl	0.355023	-5.308829	-0.854867
O	-0.726153	1.188902	0.353302
O	0.375530	1.260015	-1.605166
N	1.687272	2.617421	0.563173
N	2.271091	3.421740	-0.330749
N	1.241841	4.629181	1.255800
C	0.402429	0.713654	-0.321691
C	-1.602458	1.820336	-0.571687
C	-0.632675	2.245589	-1.669131
C	-2.721695	0.916475	-1.073596
C	1.673768	1.190206	0.405359
C	0.396267	-0.808362	-0.422586
C	-3.812887	0.581277	-0.060414
C	0.210072	-1.643492	0.678285
C	0.592720	-1.420619	-1.656913
C	-3.395376	-0.342155	1.074910
C	0.192919	-3.024460	0.551600
C	0.586078	-2.796141	-1.807534
C	1.071553	3.355620	1.499572
C	0.378495	-3.592832	-0.695674
C	1.981574	4.615606	0.125841
H	-2.032818	2.688209	-0.062749
H	-1.076388	2.227187	-2.665785
H	-0.219231	3.243480	-1.493118
H	-2.299991	-0.003372	-1.492534
H	-3.193072	1.440345	-1.911739
H	2.549095	0.903992	-0.175449
H	1.753822	0.728301	1.387573
H	-4.638300	0.117411	-0.606439
H	-4.218228	1.511627	0.350534
H	0.750229	-0.802933	-2.528826
H	-2.673182	0.122595	1.741320
H	-4.260971	-0.628515	1.673115
H	-2.943747	-1.258395	0.690772
H	0.037024	-3.646374	1.421435
H	0.738748	-3.240675	-2.780712
H	0.526828	2.923880	2.324493
H	2.322973	5.511251	-0.369143

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	1.731364
Cl2	C21	1.723525
O3	C9	1.422049
O3	C8	1.398275
O4	C10	1.411356
O4	C8	1.395185
N5	C12	1.435977
N5	C20	1.341973
N5	N6	1.336739
N6	C22	1.310576
N7	C22	1.350628
N7	C20	1.307815
C8	C12	1.540132
C8	C13	1.525369
C9	C10	1.525025
C9	C11	1.523670
C9	H23	1.094272
C10	H25	1.094396
C10	H24	1.091118
C11	C14	1.526301
C11	H26	1.095199
C11	H27	1.095043
C12	H28	1.088785
C12	H29	1.088352
C13	C15	1.394284
C13	C16	1.391767
C14	C17	1.521842
C14	H31	1.094866
C14	H30	1.092987
C15	C18	1.386873
C16	C19	1.383760
C16	H32	1.080082
C17	H35	1.091342
C17	H34	1.090461
C17	H33	1.087041
C18	C21	1.383177
C18	H36	1.080599
C19	C21	1.383488
C19	H37	1.080738
C20	H38	1.078712
C22	H39	1.078769

Total SCF energy

	Value	Units
Total Energy	-1817.01615019	Eh
Nuclear Repulsion	2209.62102176	Eh
Electronic Energy	-4026.63717196	Eh
One Electron Energy	-6884.32333630	Eh
Two Electron Energy	2857.68616435	Eh
Potential Energy	-3628.92950282	Eh
Kinetic Energy	1811.91335262	Eh
Virial Ratio	2.00281625
Dispersion correction	-0.024097256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.32913	17.62009	-0.70904
y	19.78824	-20.38695	-0.59870
z	-6.12283	5.58270	-0.54013
μ [Debye]			2.72923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01615019	Eh
Final Single Point Energy	-1817.04024745
Nuclear Repulsion	2209.62102176	Eh
Dispersion correction	-0.024097256	Eh

Report data

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