propiconazole_RR_CONF83_water

Title:	propiconazole_RR_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207100
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_CONF83_water
Cl	2.036545	-0.613251	-2.193236
Cl	0.863523	-5.421060	-0.229297
O	-0.755064	0.895720	1.025190
O	-0.061176	1.174661	-1.086742
N	1.407298	2.628538	0.876694
N	1.128060	3.116057	2.089280
N	1.035842	4.744716	0.547821
C	0.278619	0.587812	0.133280
C	-1.856431	1.468371	0.318920
C	-1.473943	1.228689	-1.134190
C	-3.164732	0.828011	0.731447
C	1.577493	1.218226	0.647727
C	0.434786	-0.926534	0.008000
C	-4.354643	1.468970	0.025338
C	1.197374	-1.533703	-0.989417
C	-0.178697	-1.763885	0.935136
C	-5.676633	0.838960	0.434017
C	1.332555	-2.911638	-1.071241
C	-0.059451	-3.142040	0.879040
C	1.334124	3.606225	-0.028185
C	0.697948	-3.704718	-0.131961
C	0.919048	4.381147	1.839595
H	-1.883355	2.543653	0.535526
H	-1.893809	0.287482	-1.512198
H	-1.768890	2.035275	-1.802932
H	-3.291785	0.922891	1.813443
H	-3.129524	-0.243021	0.505959
H	2.389454	1.065454	-0.060703
H	1.871661	0.754339	1.586740
H	-4.237877	1.384182	-1.059415
H	-4.374288	2.540022	0.246448
H	-0.772018	-1.334119	1.728831
H	-6.516969	1.320052	-0.067485
H	-5.705603	-0.222106	0.179959
H	-5.841674	0.924803	1.509539
H	1.926050	-3.355217	-1.858381
H	-0.553343	-3.760055	1.615448
H	1.527657	3.456084	-1.077926
H	0.681075	5.077874	2.628014

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	1.732230
Cl2	C21	1.727055
O3	C9	1.428200
O3	C8	1.399575
O4	C10	1.414596
O4	C8	1.395817
N5	C12	1.438879
N5	N6	1.336418
N5	C20	1.334179
N6	C22	1.306324
N7	C22	1.347035
N7	C20	1.310312
C8	C12	1.532694
C8	C13	1.527523
C9	C10	1.521602
C9	C11	1.513899
C9	H23	1.097212
C10	H24	1.097747
C10	H25	1.088481
C11	C14	1.524896
C11	H27	1.095077
C11	H26	1.093554
C12	H28	1.088344
C12	H29	1.087875
C13	C15	1.394645
C13	C16	1.391797
C14	C17	1.520391
C14	H30	1.094309
C14	H31	1.093813
C15	C18	1.386966
C16	C19	1.384441
C16	H32	1.080130
C17	H35	1.091492
C17	H34	1.091442
C17	H33	1.090467
C18	C21	1.383455
C18	H36	1.081012
C19	C21	1.382889
C19	H37	1.080818
C20	H38	1.077939
C22	H39	1.078733

Solvation input


CPCM Dielectric	-0.02652802Eh
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	-1817.03580322	Eh
Nuclear Repulsion	2150.32757364	Eh
Electronic Energy	-3967.36337687	Eh
One Electron Energy	-6765.79356061	Eh
Two Electron Energy	2798.43018374	Eh
Potential Energy	-3628.97301828	Eh
Kinetic Energy	1811.93721506	Eh
Virial Ratio	2.00281389
Dispersion correction	-0.021425804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.50396	32.40161	-1.10235
y	20.78176	-21.86432	-1.08256
z	7.93575	-8.42902	-0.49326
μ [Debye]			4.12243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03580322	Eh
Final Single Point Energy	-1817.05722903
CPCM Dielectric	-0.02652802	Eh
Nuclear Repulsion	2150.32757364	Eh
Dispersion correction	-0.021425804	Eh

Report data

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