propiconazole_RR_CONF179_water

Title:	propiconazole_RR_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207164
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_CONF179_water
Cl	0.449741	-1.134835	2.259025
Cl	0.726807	-5.242638	-1.117176
O	-0.576983	1.097716	0.637742
O	0.067105	1.368160	-1.469255
N	1.720393	2.690018	0.465946
N	1.536619	3.144726	1.708610
N	1.561660	4.846194	0.245472
C	0.415392	0.738972	-0.271020
C	-1.799376	1.283556	-0.072924
C	-1.349215	1.357422	-1.540926
C	-2.788245	0.163462	0.204190
C	1.773185	1.282971	0.174788
C	0.502905	-0.777249	-0.453418
C	-4.139340	0.370620	-0.477164
C	0.507471	-1.672848	0.615137
C	0.602915	-1.314540	-1.733087
C	-4.923516	1.567762	0.043855
C	0.575090	-3.043868	0.420532
C	0.671984	-2.679402	-1.957531
C	1.721518	3.711809	-0.390842
C	0.650311	-3.534686	-0.870943
C	1.453387	4.435200	1.523414
H	-2.210791	2.240584	0.257214
H	-1.702095	0.495321	-2.117938
H	-1.676737	2.264431	-2.046894
H	-2.937862	0.080245	1.284118
H	-2.357673	-0.785850	-0.128179
H	2.502595	1.106338	-0.614641
H	2.125105	0.768823	1.065421
H	-4.732885	-0.534130	-0.330389
H	-4.006727	0.462021	-1.559781
H	0.624155	-0.654198	-2.588536
H	-5.058402	1.510426	1.125510
H	-4.433439	2.516848	-0.176858
H	-5.914839	1.608523	-0.408479
H	0.568803	-3.715132	1.267720
H	0.740056	-3.061545	-2.966152
H	1.862523	3.591467	-1.452543
H	1.312773	5.113459	2.350165

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	1.730653
Cl2	C21	1.727305
O3	C9	1.426123
O3	C8	1.392607
O4	C10	1.418173
O4	C8	1.397479
N5	C12	1.437825
N5	N6	1.335944
N5	C20	1.333471
N6	C22	1.306349
N7	C22	1.346765
N7	C20	1.310450
C8	C13	1.529658
C8	C12	1.529144
C9	C10	1.537248
C9	C11	1.519626
C9	H23	1.092774
C10	H24	1.095758
C10	H25	1.089009
C11	C14	1.527290
C11	H27	1.094100
C11	H26	1.093414
C12	H28	1.089237
C12	H29	1.086933
C13	C15	1.394248
C13	C16	1.391487
C14	C17	1.523004
C14	H31	1.094532
C14	H30	1.091976
C15	C18	1.386412
C16	C19	1.384917
C16	H32	1.080877
C17	H33	1.091540
C17	H34	1.090713
C17	H35	1.090408
C18	C21	1.383643
C18	H36	1.080908
C19	C21	1.382987
C19	H37	1.080733
C20	H38	1.077763
C22	H39	1.078575

Solvation input


CPCM Dielectric	-0.02928747Eh
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	-1817.03337973	Eh
Nuclear Repulsion	2175.54076584	Eh
Electronic Energy	-3992.57414557	Eh
One Electron Energy	-6816.44134547	Eh
Two Electron Energy	2823.86719990	Eh
Potential Energy	-3628.96748606	Eh
Kinetic Energy	1811.93410633	Eh
Virial Ratio	2.00281427
Dispersion correction	-0.022138676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36870	24.54849	-0.82022
y	20.90680	-22.13598	-1.22918
z	-8.00025	6.14815	-1.85210
μ [Debye]			6.02246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03337973	Eh
Final Single Point Energy	-1817.0555184
CPCM Dielectric	-0.02928747	Eh
Nuclear Repulsion	2175.54076584	Eh
Dispersion correction	-0.022138676	Eh

Report data

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