propiconazole_RR_CONF80_water

Title:	propiconazole_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207102
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_CONF80_water
Cl	0.371845	-1.137005	2.403872
Cl	0.945424	-5.355360	-0.793076
O	-0.674694	1.003229	0.656197
O	0.073949	1.184948	-1.453955
N	1.601303	2.655816	0.430554
N	1.934979	3.462125	-0.582138
N	1.012462	4.641836	1.089884
C	0.365078	0.633098	-0.198799
C	-1.789207	1.432198	-0.120481
C	-1.100531	1.977026	-1.361576
C	-2.765855	0.297505	-0.398516
C	1.683016	1.224025	0.328183
C	0.497823	-0.881720	-0.321410
C	-4.095318	0.780337	-0.975261
C	0.511122	-1.732455	0.783165
C	0.643331	-1.466890	-1.575875
C	-4.938316	1.585979	0.004405
C	0.646352	-3.106095	0.647770
C	0.781338	-2.834636	-1.740019
C	1.042405	3.371442	1.408298
C	0.778139	-3.645032	-0.619295
C	1.567888	4.635057	-0.137223
H	-2.276175	2.227647	0.445756
H	-1.683331	1.849069	-2.274430
H	-0.848491	3.037221	-1.261405
H	-2.951379	-0.242686	0.534049
H	-2.310637	-0.418585	-1.089542
H	2.500494	0.968932	-0.343124
H	1.924269	0.818957	1.308957
H	-4.664479	-0.093813	-1.297791
H	-3.921275	1.368883	-1.881272
H	0.647203	-0.843793	-2.458005
H	-5.902207	1.846916	-0.433593
H	-5.134457	1.016757	0.914991
H	-4.459420	2.520698	0.299281
H	0.646948	-3.742131	1.521860
H	0.887705	-3.254434	-2.730275
H	0.697526	2.936667	2.332555
H	1.714825	5.529868	-0.721378

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	1.732238
Cl2	C21	1.727254
O3	C9	1.424564
O3	C8	1.396116
O4	C10	1.419621
O4	C8	1.401682
N5	C12	1.437770
N5	N6	1.336794
N5	C20	1.334343
N6	C22	1.307086
N7	C22	1.346973
N7	C20	1.310032
C8	C12	1.537487
C8	C13	1.525558
C9	C11	1.522719
C9	C10	1.520338
C9	H23	1.091101
C10	H25	1.094336
C10	H24	1.090565
C11	C14	1.527493
C11	H27	1.094315
C11	H26	1.093573
C12	H29	1.088210
C12	H28	1.088116
C13	C15	1.394279
C13	C16	1.391862
C14	C17	1.522974
C14	H31	1.094319
C14	H30	1.091837
C15	C18	1.386905
C16	C19	1.384456
C16	H32	1.080008
C17	H34	1.091628
C17	H35	1.090868
C17	H33	1.090420
C18	C21	1.383212
C18	H36	1.081007
C19	C21	1.383031
C19	H37	1.080810
C20	H38	1.078064
C22	H39	1.078663

Solvation input


CPCM Dielectric	-0.02625677Eh
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	-1817.03335440	Eh
Nuclear Repulsion	2175.67610642	Eh
Electronic Energy	-3992.70946082	Eh
One Electron Energy	-6816.60886279	Eh
Two Electron Energy	2823.89940197	Eh
Potential Energy	-3628.96284953	Eh
Kinetic Energy	1811.92949513	Eh
Virial Ratio	2.00281681
Dispersion correction	-0.022419412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.38267	24.41380	-0.96887
y	23.43188	-24.33533	-0.90345
z	-8.81939	8.34220	-0.47720
μ [Debye]			3.57902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0333544	Eh
Final Single Point Energy	-1817.05577381
CPCM Dielectric	-0.02625677	Eh
Nuclear Repulsion	2175.67610642	Eh
Dispersion correction	-0.022419412	Eh

Report data

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