propiconazole_RR_CONF17_water

Title:	propiconazole_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434757
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF17_water
Cl	-0.111839	-0.879332	2.370554
Cl	0.139330	-5.231522	-0.686706
O	-0.617744	1.333775	0.444809
O	0.452422	1.337149	-1.529048
N	1.886124	2.646250	0.510111
N	2.517463	3.336455	-0.444515
N	1.510628	4.731128	0.997879
C	0.471532	0.790823	-0.237480
C	-1.568410	1.793663	-0.513415
C	-0.657117	2.215601	-1.654597
C	-2.582114	0.728221	-0.900389
C	1.768399	1.213046	0.466543
C	0.394429	-0.732427	-0.318655
C	-3.360827	0.159369	0.277589
C	0.129712	-1.539697	0.786280
C	0.602594	-1.373180	-1.536573
C	-4.313443	-0.947052	-0.146627
C	0.047116	-2.920346	0.683107
C	0.530667	-2.749085	-1.668538
C	1.282909	3.489731	1.349209
C	0.245854	-3.512632	-0.550809
C	2.265426	4.573140	-0.106086
H	-2.080086	2.648972	-0.067376
H	-1.109794	2.082659	-2.637959
H	-0.334214	3.257145	-1.558124
H	-2.091969	-0.084185	-1.447528
H	-3.277825	1.190307	-1.607837
H	2.628191	0.812142	-0.066913
H	1.803780	0.828137	1.483906
H	-3.920971	0.962462	0.765404
H	-2.669005	-0.231110	1.026362
H	0.818641	-0.787582	-2.417815
H	-4.880821	-1.331580	0.701569
H	-5.030832	-0.596552	-0.890795
H	-3.769536	-1.786016	-0.584655
H	-0.168935	-3.519885	1.556173
H	0.692182	-3.210690	-2.632306
H	0.716633	3.163695	2.206187
H	2.652909	5.402450	-0.676457

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	1.733307
Cl2	C21	1.727541
O3	C9	1.425993
O3	C8	1.395291
O4	C8	1.402492
O4	C10	1.420745
N5	C12	1.438691
N5	C20	1.333947
N5	N6	1.336519
N6	C22	1.306693
N7	C20	1.310097
N7	C22	1.346632
C8	C13	1.527359
C8	C12	1.534857
C9	C11	1.520694
C9	H23	1.091933
C9	C10	1.520126
C10	H25	1.094709
C10	H24	1.090684
C11	C14	1.522373
C11	H27	1.094541
C11	H26	1.095266
C12	H29	1.088317
C12	H28	1.088366
C13	C15	1.393787
C13	C16	1.391841
C14	H30	1.093930
C14	C17	1.520396
C14	H31	1.091674
C15	C18	1.386960
C16	C19	1.384089
C16	H32	1.079902
C17	H35	1.091588
C17	H34	1.091459
C17	H33	1.090512
C18	H36	1.080911
C18	C21	1.383058
C19	H37	1.080747
C19	C21	1.383272
C20	H38	1.077673
C22	H39	1.078527

Solvation input


CPCM Dielectric	-0.02658040Eh
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	-1817.03510893	Eh
Nuclear Repulsion	2205.14736358	Eh
Electronic Energy	-4022.18247251	Eh
One Electron Energy	-6875.53378871	Eh
Two Electron Energy	2853.35131620	Eh
Potential Energy	-3628.97338477	Eh
Kinetic Energy	1811.93827584	Eh
Virial Ratio	2.00281292
Dispersion correction	-0.023628428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.94685	17.88977	-1.05708
y	16.58380	-17.41977	-0.83597
z	-8.75158	8.20276	-0.54882
μ [Debye]			3.69869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03510893	Eh
Final Single Point Energy	-1817.05873736
CPCM Dielectric	-0.0265804	Eh
Nuclear Repulsion	2205.14736358	Eh
Dispersion correction	-0.023628428	Eh

Report data

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