propiconazole_RR_CONF63_gas

Title:	propiconazole_RR_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207359
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_CONF63_gas
Cl	-0.802558	-0.693141	2.332850
Cl	2.075386	-4.133171	-0.536690
O	-1.924612	1.216154	0.356698
O	-0.675763	1.803627	-1.418768
N	1.588680	2.165987	0.549150
N	2.131239	2.820008	-0.481296
N	3.688399	1.605501	0.584075
C	-0.615300	1.264464	-0.129534
C	-2.822538	1.377365	-0.729658
C	-1.992957	2.239538	-1.671513
C	-3.255733	0.051327	-1.340153
C	0.177414	2.196821	0.807919
C	0.035787	-0.112510	-0.209035
C	-3.806964	-0.957609	-0.337447
C	-0.003347	-1.034974	0.833569
C	0.757788	-0.468562	-1.344766
C	-5.001897	-0.454903	0.460491
C	0.614447	-2.273012	0.738422
C	1.390785	-1.692974	-1.459920
C	2.531501	1.438101	1.168081
C	1.306852	-2.595346	-0.414423
C	3.389174	2.457973	-0.419076
H	-3.690652	1.919492	-0.346810
H	-2.221372	2.078624	-2.726390
H	-2.105737	3.307575	-1.451872
H	-2.418267	-0.398024	-1.882520
H	-4.021088	0.274375	-2.091707
H	0.013736	1.899692	1.842815
H	-0.182787	3.218834	0.689136
H	-3.015015	-1.263684	0.347550
H	-4.091916	-1.856964	-0.887829
H	0.831892	0.234512	-2.161199
H	-5.427291	-1.253293	1.068233
H	-4.727169	0.350711	1.141516
H	-5.794705	-0.085200	-0.192666
H	0.557555	-2.972482	1.560138
H	1.946776	-1.938613	-2.353376
H	2.326404	0.818331	2.027987
H	4.121977	2.827945	-1.118888

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	1.733041
Cl2	C21	1.723514
O3	C9	1.418601
O3	C8	1.397517
O4	C10	1.410283
O4	C8	1.398741
N5	C12	1.435125
N5	C20	1.342313
N5	N6	1.335639
N6	C22	1.310474
N7	C22	1.350021
N7	C20	1.306713
C8	C12	1.541591
C8	C13	1.525219
C9	C11	1.522741
C9	C10	1.522707
C9	H23	1.092747
C10	H25	1.096205
C10	H24	1.091253
C11	C14	1.525525
C11	H27	1.095606
C11	H26	1.094270
C12	H29	1.090121
C12	H28	1.089076
C13	C15	1.392657
C13	C16	1.392100
C14	C17	1.522263
C14	H31	1.092226
C14	H30	1.090911
C15	C18	1.386889
C16	C19	1.383160
C16	H32	1.079985
C17	H35	1.091714
C17	H34	1.090085
C17	H33	1.089833
C18	C21	1.382887
C18	H36	1.080607
C19	C21	1.383613
C19	H37	1.080615
C20	H38	1.079638
C22	H39	1.078711

Total SCF energy

	Value	Units
Total Energy	-1817.01492139	Eh
Nuclear Repulsion	2233.26878310	Eh
Electronic Energy	-4050.28370449	Eh
One Electron Energy	-6931.86240561	Eh
Two Electron Energy	2881.57870112	Eh
Potential Energy	-3628.93690270	Eh
Kinetic Energy	1811.92198131	Eh
Virial Ratio	2.00281079
Dispersion correction	-0.024294150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.55031	25.91234	-1.63797
y	13.51143	-13.34016	0.17127
z	-8.57892	8.23927	-0.33966
μ [Debye]			4.27419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01492139	Eh
Final Single Point Energy	-1817.03921554
Nuclear Repulsion	2233.2687831	Eh
Dispersion correction	-0.024294150	Eh

Report data

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