propiconazole_RR_CONF156_water

Title:	propiconazole_RR_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207175
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_CONF156_water
Cl	1.984024	-0.557005	-1.979503
Cl	0.776569	-5.422745	-0.178784
O	-0.912687	0.880537	1.173789
O	-0.156449	1.148522	-0.925383
N	1.423097	2.591171	0.883375
N	0.909791	3.332298	1.869271
N	1.507739	4.631285	0.139369
C	0.143756	0.566522	0.314776
C	-2.024203	1.342468	0.408200
C	-1.319385	1.953038	-0.791170
C	-2.989675	0.218895	0.053307
C	1.432909	1.154814	0.914640
C	0.312455	-0.940194	0.155228
C	-4.297558	0.717120	-0.558173
C	1.108450	-1.517022	-0.833654
C	-0.314812	-1.800963	1.050250
C	-5.186877	1.477909	0.416164
C	1.255721	-2.891314	-0.944417
C	-0.185974	-3.176653	0.962651
C	1.759773	3.376864	-0.140950
C	0.599148	-3.710309	-0.043036
C	0.988505	4.541398	1.378783
H	-2.523134	2.103948	1.009348
H	-1.893316	1.890377	-1.715908
H	-1.059388	3.002499	-0.621441
H	-3.213410	-0.353322	0.958274
H	-2.506539	-0.472983	-0.642675
H	2.306286	0.811880	0.364206
H	1.548817	0.821623	1.944353
H	-4.845395	-0.148386	-0.936310
H	-4.092959	1.340297	-1.434003
H	-0.927034	-1.391648	1.840424
H	-6.133621	1.749946	-0.051509
H	-5.416562	0.871099	1.293995
H	-4.727582	2.402874	0.767550
H	1.876107	-3.311992	-1.723371
H	-0.693704	-3.815769	1.671101
H	2.197210	2.999221	-1.051254
H	0.662656	5.400838	1.943324

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	1.732407
Cl2	C21	1.726946
O3	C9	1.426525
O3	C8	1.397348
O4	C10	1.420450
O4	C8	1.402441
N5	C12	1.436731
N5	N6	1.335943
N5	C20	1.334131
N6	C22	1.307171
N7	C22	1.346785
N7	C20	1.309837
C8	C12	1.538779
C8	C13	1.524503
C9	C11	1.523319
C9	C10	1.519228
C9	H23	1.090946
C10	H25	1.094429
C10	H24	1.090167
C11	C14	1.527316
C11	H27	1.093849
C11	H26	1.093826
C12	H29	1.088467
C12	H28	1.087828
C13	C15	1.394355
C13	C16	1.391205
C14	C17	1.522833
C14	H31	1.094207
C14	H30	1.091885
C15	C18	1.386591
C16	C19	1.384484
C16	H32	1.080153
C17	H34	1.091586
C17	H35	1.090864
C17	H33	1.090434
C18	C21	1.383593
C18	H36	1.081026
C19	C21	1.382972
C19	H37	1.080815
C20	H38	1.078248
C22	H39	1.078666

Solvation input


CPCM Dielectric	-0.02673124Eh
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	-1817.03313201	Eh
Nuclear Repulsion	2170.77035754	Eh
Electronic Energy	-3987.80348955	Eh
One Electron Energy	-6806.78891847	Eh
Two Electron Energy	2818.98542891	Eh
Potential Energy	-3628.96265971	Eh
Kinetic Energy	1811.92952769	Eh
Virial Ratio	2.00281667
Dispersion correction	-0.022331123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32817	30.25453	-1.07364
y	21.22998	-22.25212	-1.02213
z	6.31885	-6.38150	-0.06264
μ [Debye]			3.77129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03313201	Eh
Final Single Point Energy	-1817.05546314
CPCM Dielectric	-0.02673124	Eh
Nuclear Repulsion	2170.77035754	Eh
Dispersion correction	-0.022331123	Eh

Report data

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