propiconazole_RS_CONF101_water

Title:	propiconazole_RS_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206989
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_RS_CONF101_water
Cl	0.029368	-0.163833	-2.141169
Cl	5.144342	0.201272	-0.760741
O	-1.484672	-0.731861	0.237894
O	-0.691438	-0.457473	2.300706
N	-1.281408	2.153947	-0.173252
N	-0.267204	2.882813	-0.648018
N	-1.930969	2.775659	-2.150834
C	-0.643774	0.070645	1.005535
C	-1.635543	-2.005128	0.868627
C	-0.784732	-1.863313	2.132941
C	-3.106799	-2.268588	1.135552
C	-1.217967	1.488012	1.099457
C	0.797136	0.071555	0.486941
C	-3.376953	-3.697981	1.587152
C	1.171966	-0.023344	-0.851752
C	1.820450	0.229865	1.420215
C	-4.849562	-3.938719	1.880526
C	2.505657	0.011054	-1.238535
C	3.155635	0.273168	1.062385
C	-2.254643	2.090896	-1.082553
C	3.486235	0.156877	-0.276035
C	-0.703611	3.226689	-1.830973
H	-1.229689	-2.780085	0.210874
H	-1.248587	-2.286046	3.023557
H	0.205654	-2.313232	2.012424
H	-3.672230	-2.070117	0.220577
H	-3.470476	-1.563344	1.890871
H	-0.614552	2.093452	1.773747
H	-2.226931	1.430478	1.507697
H	-2.790762	-3.929984	2.481316
H	-3.038125	-4.392992	0.813592
H	1.573264	0.321125	2.468605
H	-5.208172	-3.278637	2.672356
H	-5.465018	-3.757410	0.997571
H	-5.029278	-4.965157	2.201559
H	2.768514	-0.070382	-2.283936
H	3.918349	0.395240	1.818161
H	-3.177208	1.558328	-0.916611
H	-0.113031	3.843751	-2.489647

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	1.728544
Cl2	C21	1.728071
O3	C9	1.428914
O3	C8	1.392982
O4	C10	1.418885
O4	C8	1.399517
N5	C12	1.437805
N5	N6	1.336136
N5	C20	1.333413
N6	C22	1.306937
N7	C22	1.346160
N7	C20	1.309538
C8	C12	1.532138
C8	C13	1.531392
C9	C10	1.530516
C9	C11	1.518306
C9	H23	1.094493
C10	H25	1.094448
C10	H24	1.089524
C11	C14	1.523184
C11	H27	1.095508
C11	H26	1.093747
C12	H29	1.089944
C12	H28	1.088731
C13	C16	1.393999
C13	C15	1.393414
C14	C17	1.520724
C14	H30	1.094063
C14	H31	1.093727
C15	C18	1.389070
C16	C19	1.382981
C16	H32	1.080995
C17	H33	1.091469
C17	H34	1.091453
C17	H35	1.090383
C18	C21	1.381739
C18	H36	1.081013
C19	C21	1.383542
C19	H37	1.080663
C20	H38	1.078096
C22	H39	1.078611

Solvation input


CPCM Dielectric	-0.02834513Eh
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	-1817.03262055	Eh
Nuclear Repulsion	2193.14936588	Eh
Electronic Energy	-4010.18198643	Eh
One Electron Energy	-6852.23045630	Eh
Two Electron Energy	2842.04846988	Eh
Potential Energy	-3628.96813938	Eh
Kinetic Energy	1811.93551883	Eh
Virial Ratio	2.00281307
Dispersion correction	-0.022209688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15354	33.44458	-0.70896
y	-20.27236	18.48594	-1.78642
z	21.04389	-18.80336	2.24053
μ [Debye]			7.50321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03262055	Eh
Final Single Point Energy	-1817.05483024
CPCM Dielectric	-0.02834513	Eh
Nuclear Repulsion	2193.14936588	Eh
Dispersion correction	-0.022209688	Eh

Report data

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