propiconazole_RR_CONF5_water

Title:	propiconazole_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207120
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_CONF5_water
Cl	-0.778284	-0.778674	2.260365
Cl	2.189047	-4.029643	-0.736032
O	-1.878719	1.229334	0.355552
O	-0.616948	1.968993	-1.316590
N	1.625918	2.213973	0.601957
N	2.471067	1.405824	1.248384
N	3.517484	2.445455	-0.442477
C	-0.555879	1.321420	-0.078182
C	-2.715586	1.091521	-0.795514
C	-1.796844	1.506614	-1.955669
C	-3.262373	-0.315211	-0.952656
C	0.215421	2.218021	0.895313
C	0.110376	-0.048132	-0.221097
C	-4.150784	-0.794549	0.190126
C	0.053383	-1.031875	0.763295
C	0.865836	-0.329889	-1.354999
C	-5.434379	0.005952	0.356445
C	0.684445	-2.256938	0.613912
C	1.511687	-1.541930	-1.530711
C	2.259958	2.812332	-0.407919
C	1.406689	-2.501332	-0.540631
C	3.585230	1.584054	0.590146
H	-3.534234	1.805228	-0.677971
H	-1.580512	0.663773	-2.621146
H	-2.207152	2.319249	-2.553026
H	-2.429792	-1.012061	-1.088817
H	-3.831569	-0.335818	-1.888251
H	0.086956	1.876186	1.919026
H	-0.166922	3.236549	0.829311
H	-3.584142	-0.787466	1.123689
H	-4.405660	-1.840142	0.002838
H	0.959460	0.412787	-2.134673
H	-6.070582	-0.432392	1.126281
H	-5.243934	1.039297	0.649908
H	-6.010200	0.028534	-0.570983
H	0.616159	-3.004469	1.391703
H	2.085292	-1.726206	-2.427935
H	1.781873	3.515408	-1.070723
H	4.492629	1.072943	0.871127

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	1.731184
Cl2	C21	1.728005
O3	C9	1.429787
O3	C8	1.395174
O4	C10	1.419285
O4	C8	1.398833
N5	C12	1.440686
N5	N6	1.336132
N5	C20	1.334125
N6	C22	1.306293
N7	C22	1.346444
N7	C20	1.310406
C8	C12	1.531826
C8	C13	1.529704
C9	C10	1.536993
C9	C11	1.517420
C9	H23	1.092419
C10	H24	1.095463
C10	H25	1.088836
C11	C14	1.524792
C11	H27	1.095330
C11	H26	1.094226
C12	H29	1.089927
C12	H28	1.086896
C13	C15	1.392848
C13	C16	1.391345
C14	C17	1.521867
C14	H31	1.092384
C14	H30	1.092096
C15	C18	1.386122
C16	C19	1.384573
C16	H32	1.080844
C17	H35	1.091880
C17	H34	1.090959
C17	H33	1.090664
C18	C21	1.383595
C18	H36	1.080937
C19	C21	1.382655
C19	H37	1.080736
C20	H38	1.078049
C22	H39	1.078683

Solvation input


CPCM Dielectric	-0.02694242Eh
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	-1817.03339005	Eh
Nuclear Repulsion	2232.15117446	Eh
Electronic Energy	-4049.18456450	Eh
One Electron Energy	-6930.10462525	Eh
Two Electron Energy	2880.92006075	Eh
Potential Energy	-3628.96826780	Eh
Kinetic Energy	1811.93487776	Eh
Virial Ratio	2.00281385
Dispersion correction	-0.024119543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.16317	27.03503	-2.12814
y	13.20791	-12.71032	0.49759
z	-8.65503	7.38361	-1.27142
μ [Debye]			6.42683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03339005	Eh
Final Single Point Energy	-1817.05750959
CPCM Dielectric	-0.02694242	Eh
Nuclear Repulsion	2232.15117446	Eh
Dispersion correction	-0.024119543	Eh

Report data

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