propiconazole_RS_CONF293_water

Title:	propiconazole_RS_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206920
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF293_water
Cl	0.687643	2.164813	1.097011
Cl	5.054292	-0.012897	-1.004891
O	-1.161624	-1.873001	0.307229
O	-1.310970	0.097229	1.348645
N	-1.446959	1.393156	-1.320150
N	-2.149853	2.363825	-0.731444
N	-0.590473	3.235758	-2.090215
C	-0.861347	-0.506181	0.181599
C	-1.457883	-2.169174	1.676790
C	-1.107433	-0.859590	2.374360
C	-2.912459	-2.573534	1.830149
C	-1.665335	0.003600	-1.020484
C	0.643942	-0.333576	-0.045305
C	-3.301255	-3.793835	1.006218
C	1.383605	0.796066	0.301895
C	1.322631	-1.351916	-0.713879
C	-4.754602	-4.190191	1.215125
C	2.739506	0.896632	0.014791
C	2.668764	-1.273754	-1.019730
C	-0.518392	1.928584	-2.115004
C	3.369623	-0.141050	-0.644436
C	-1.600011	3.441766	-1.223296
H	-0.804986	-2.982327	2.005553
H	-1.761830	-0.620737	3.211436
H	-0.070400	-0.850160	2.727646
H	-3.558369	-1.726586	1.573411
H	-3.084481	-2.782866	2.890527
H	-2.727640	-0.144994	-0.830372
H	-1.397548	-0.580813	-1.899803
H	-2.650719	-4.632688	1.271483
H	-3.130521	-3.594917	-0.054125
H	0.786996	-2.242288	-1.010785
H	-5.430076	-3.379989	0.934352
H	-5.020117	-5.060833	0.614432
H	-4.954800	-4.437237	2.259241
H	3.289787	1.781027	0.303842
H	3.156829	-2.086249	-1.538861
H	0.161550	1.334594	-2.705451
H	-1.950386	4.425446	-0.953186

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	1.729173
Cl2	C21	1.727559
O3	C9	1.432196
O3	C8	1.405043
O4	C10	1.417399
O4	C8	1.388618
N5	C12	1.438177
N5	N6	1.335228
N5	C20	1.334433
N6	C22	1.306216
N7	C22	1.346534
N7	C20	1.309395
C8	C12	1.533387
C8	C13	1.532049
C9	C10	1.524608
C9	C11	1.517504
C9	H23	1.093425
C10	H25	1.095599
C10	H24	1.089028
C11	C14	1.522879
C11	H26	1.095644
C11	H27	1.094446
C12	H28	1.089364
C12	H29	1.089243
C13	C16	1.394499
C13	C15	1.394181
C14	C17	1.520841
C14	H30	1.094183
C14	H31	1.092266
C15	C18	1.389608
C16	C19	1.382653
C16	H32	1.080657
C17	H33	1.091570
C17	H35	1.091462
C17	H34	1.090572
C18	C21	1.381453
C18	H36	1.080978
C19	C21	1.383860
C19	H37	1.080672
C20	H38	1.078783
C22	H39	1.078586

Solvation input


CPCM Dielectric	-0.03146637Eh
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	-1817.03278849	Eh
Nuclear Repulsion	2193.07605011	Eh
Electronic Energy	-4010.10883859	Eh
One Electron Energy	-6851.94763446	Eh
Two Electron Energy	2841.83879587	Eh
Potential Energy	-3628.97274319	Eh
Kinetic Energy	1811.93995471	Eh
Virial Ratio	2.00281071
Dispersion correction	-0.022445536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.23977	35.03469	-0.20507
y	-28.61252	25.84494	-2.76758
z	8.03772	-7.54538	0.49234
μ [Debye]			7.16406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03278849	Eh
CPCM Dielectric	-0.03146637	Eh
Nuclear Repulsion	2193.07605011	Eh
Dispersion correction	-0.022445536	Eh

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