propiconazole_RS_CONF111_water

Title:	propiconazole_RS_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206983
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_CONF111_water
Cl	1.102186	-0.103397	-2.455376
Cl	5.568324	-0.840350	0.348643
O	-1.077460	-0.401793	-0.497967
O	-0.829417	0.384581	1.593862
N	-1.929894	2.260733	-0.235908
N	-2.527928	2.811260	0.825214
N	-4.041376	2.296355	-0.749999
C	-0.331557	0.477871	0.283712
C	-1.706291	-1.348915	0.359780
C	-1.916658	-0.526445	1.617060
C	-2.974726	-1.860958	-0.287677
C	-0.534771	1.909534	-0.231929
C	1.153708	0.130332	0.274158
C	-3.786765	-2.775100	0.626819
C	1.859526	-0.140190	-0.897867
C	1.870624	0.106714	1.466887
C	-3.062492	-4.046849	1.042864
C	3.213088	-0.442156	-0.883918
C	3.222928	-0.186381	1.509501
C	-2.845123	1.946705	-1.153593
C	3.882693	-0.464219	0.326256
C	-3.784306	2.812271	0.467118
H	-1.013234	-2.176033	0.559690
H	-2.872345	0.011329	1.597614
H	-1.868612	-1.115725	2.532762
H	-2.719815	-2.397993	-1.205262
H	-3.588860	-1.004291	-0.580121
H	-0.143950	2.021302	-1.241677
H	-0.000608	2.612237	0.404587
H	-4.706529	-3.042326	0.103298
H	-4.103452	-2.224077	1.516991
H	1.367135	0.319957	2.398161
H	-2.719241	-4.609576	0.173160
H	-2.192185	-3.844623	1.668516
H	-3.722488	-4.698682	1.615930
H	3.732963	-0.655240	-1.807259
H	3.745787	-0.197269	2.455182
H	-2.598838	1.492421	-2.099246
H	-4.552357	3.214939	1.108302

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	1.732268
Cl2	C21	1.727231
O3	C9	1.424148
O3	C8	1.393270
O4	C10	1.418661
O4	C8	1.404657
N5	C12	1.438654
N5	N6	1.336677
N5	C20	1.333568
N6	C22	1.306415
N7	C22	1.346710
N7	C20	1.310025
C8	C12	1.535200
C8	C13	1.525414
C9	C10	1.517058
C9	C11	1.513379
C9	H23	1.097459
C10	H24	1.096776
C10	H25	1.089986
C11	C14	1.526881
C11	H27	1.093875
C11	H26	1.093320
C12	H28	1.088496
C12	H29	1.088244
C13	C15	1.394634
C13	C16	1.391808
C14	C17	1.521516
C14	H31	1.093766
C14	H30	1.091536
C15	C18	1.386906
C16	C19	1.384358
C16	H32	1.079928
C17	H33	1.091269
C17	H34	1.090766
C17	H35	1.090360
C18	C21	1.383249
C18	H36	1.080848
C19	C21	1.382951
C19	H37	1.080654
C20	H38	1.077632
C22	H39	1.078499

Solvation input


CPCM Dielectric	-0.02577058Eh
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	-1817.03493492	Eh
Nuclear Repulsion	2167.44286322	Eh
Electronic Energy	-3984.47779813	Eh
One Electron Energy	-6800.15477313	Eh
Two Electron Energy	2815.67697499	Eh
Potential Energy	-3628.97774759	Eh
Kinetic Energy	1811.94281267	Eh
Virial Ratio	2.00281031
Dispersion correction	-0.022221586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.86007	35.36972	0.50965
y	-13.98351	12.83854	-1.14498
z	11.31354	-10.93600	0.37754
μ [Debye]			3.32699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03493492	Eh
Final Single Point Energy	-1817.0571565
CPCM Dielectric	-0.02577058	Eh
Nuclear Repulsion	2167.44286322	Eh
Dispersion correction	-0.022221586	Eh

Report data

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