propiconazole_RS_CONF73_water

Title:	propiconazole_RS_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206873
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_CONF73_water
Cl	0.746444	2.159348	1.071889
Cl	4.978219	-0.236887	-1.064654
O	-1.340242	-1.744236	0.211862
O	-1.361268	0.194921	1.297497
N	-1.479235	1.579030	-1.296478
N	-0.488121	1.981371	-2.097001
N	-1.502530	3.746480	-1.152080
C	-0.958287	-0.400450	0.107466
C	-1.394702	-2.100396	1.597954
C	-1.110153	-0.769896	2.304378
C	-2.750798	-2.693056	1.925112
C	-1.756577	0.188254	-1.058237
C	0.552536	-0.305576	-0.126313
C	-3.076260	-3.957924	1.141639
C	1.358736	0.767458	0.248594
C	1.169318	-1.348760	-0.814645
C	-4.422389	-4.547372	1.533641
C	2.719164	0.789693	-0.029946
C	2.519313	-1.347657	-1.115316
C	-2.062109	2.638764	-0.734552
C	3.286982	-0.269579	-0.712014
C	-0.542031	3.281122	-1.972465
H	-0.607255	-2.829809	1.812096
H	-1.775147	-0.577454	3.145582
H	-0.076308	-0.711788	2.659971
H	-3.526623	-1.937057	1.761722
H	-2.759099	-2.919244	2.995819
H	-2.819829	0.081359	-0.842791
H	-1.542283	-0.366348	-1.970071
H	-2.289320	-4.699386	1.309548
H	-3.074017	-3.743628	0.070453
H	0.580039	-2.197467	-1.131785
H	-4.448620	-4.811168	2.592540
H	-5.233296	-3.839561	1.351445
H	-4.642248	-5.451089	0.964146
H	3.322183	1.631217	0.281085
H	2.958069	-2.176333	-1.652683
H	-2.892696	2.558467	-0.051724
H	0.137121	3.924908	-2.509091

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	1.729183
Cl2	C21	1.727920
O3	C9	1.432155
O3	C8	1.400910
O4	C10	1.416947
O4	C8	1.390336
N5	C12	1.438032
N5	N6	1.336047
N5	C20	1.333619
N6	C22	1.306816
N7	C22	1.346160
N7	C20	1.309387
C8	C13	1.531744
C8	C12	1.530589
C9	C10	1.533047
C9	C11	1.515676
C9	H23	1.094519
C10	H25	1.094833
C10	H24	1.089438
C11	C14	1.523039
C11	H26	1.095507
C11	H27	1.094369
C12	H28	1.090114
C12	H29	1.088552
C13	C16	1.393719
C13	C15	1.393526
C14	C17	1.520913
C14	H30	1.094182
C14	H31	1.092413
C15	C18	1.388828
C16	C19	1.383073
C16	H32	1.080801
C17	H34	1.091679
C17	H33	1.091578
C17	H35	1.090581
C18	C21	1.381916
C18	H36	1.080988
C19	C21	1.383554
C19	H37	1.080728
C20	H38	1.078228
C22	H39	1.078738

Solvation input


CPCM Dielectric	-0.02859873Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03347794	Eh
Nuclear Repulsion	2192.24432596	Eh
Electronic Energy	-4009.27780390	Eh
One Electron Energy	-6850.47423735	Eh
Two Electron Energy	2841.19643345	Eh
Potential Energy	-3628.97147237	Eh
Kinetic Energy	1811.93799443	Eh
Virial Ratio	2.00281217
Dispersion correction	-0.022211058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83479	33.80189	-1.03291
y	-28.75283	26.29565	-2.45718
z	10.13903	-9.01730	1.12173
μ [Debye]			7.35056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03347794	Eh
Final Single Point Energy	-1817.055689
CPCM Dielectric	-0.02859873	Eh
Nuclear Repulsion	2192.24432596	Eh
Dispersion correction	-0.022211058	Eh

Report data

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