propiconazole_RR_CONF28_water

Title:	propiconazole_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207138
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_CONF28_water
Cl	-0.609831	-0.286378	2.465554
Cl	1.734195	-4.091124	-0.431842
O	-1.848341	1.548268	0.422652
O	-0.671946	1.997123	-1.436404
N	1.726614	2.171536	0.476930
N	2.313388	2.462071	-0.686677
N	3.683690	1.232185	0.598057
C	-0.566254	1.498784	-0.129464
C	-2.794223	1.533527	-0.644692
C	-2.033253	2.288708	-1.723230
C	-3.209693	0.128769	-1.054115
C	0.331050	2.424840	0.713789
C	-0.001639	0.077276	-0.179204
C	-3.772919	-0.703440	0.089508
C	0.008197	-0.776921	0.921305
C	0.575395	-0.399108	-1.353000
C	-4.095516	-2.126329	-0.338905
C	0.532352	-2.058883	0.854402
C	1.112471	-1.670977	-1.448501
C	2.547320	1.424765	1.218686
C	1.078935	-2.495355	-0.338736
C	3.479140	1.883604	-0.562118
H	-3.666730	2.092622	-0.300843
H	-2.268678	1.949366	-2.732672
H	-2.210811	3.366224	-1.667052
H	-2.369445	-0.397692	-1.518582
H	-3.967225	0.234438	-1.836943
H	0.145471	2.272690	1.774497
H	0.098169	3.464188	0.485101
H	-4.673958	-0.221488	0.480791
H	-3.058067	-0.731924	0.914148
H	0.602411	0.234069	-2.226806
H	-4.813067	-2.146757	-1.161181
H	-3.196932	-2.648461	-0.673708
H	-4.521124	-2.702206	0.483644
H	0.517340	-2.700881	1.723948
H	1.547581	-2.007463	-2.378944
H	2.288005	1.069800	2.204110
H	4.221526	1.940378	-1.342476

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	1.734156
Cl2	C21	1.727574
O3	C9	1.426230
O3	C8	1.396792
O4	C10	1.421425
O4	C8	1.402713
N5	C12	1.438007
N5	N6	1.335176
N5	C20	1.334701
N6	C22	1.307332
N7	C22	1.346177
N7	C20	1.309047
C8	C12	1.540717
C8	C13	1.530343
C9	C11	1.521048
C9	C10	1.520729
C9	H23	1.091828
C10	H25	1.093491
C10	H24	1.090665
C11	C14	1.522389
C11	H26	1.094946
C11	H27	1.094459
C12	H29	1.089393
C12	H28	1.087516
C13	C15	1.393151
C13	C16	1.392015
C14	C17	1.520598
C14	H30	1.094190
C14	H31	1.091722
C15	C18	1.386593
C16	C19	1.383915
C16	H32	1.079435
C17	H34	1.091864
C17	H33	1.091529
C17	H35	1.090579
C18	C21	1.383054
C18	H36	1.080970
C19	C21	1.382860
C19	H37	1.080864
C20	H38	1.079030
C22	H39	1.078573

Solvation input


CPCM Dielectric	-0.02843547Eh
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	-1817.03234684	Eh
Nuclear Repulsion	2254.49211717	Eh
Electronic Energy	-4071.52446401	Eh
One Electron Energy	-6974.83928019	Eh
Two Electron Energy	2903.31481618	Eh
Potential Energy	-3628.97325334	Eh
Kinetic Energy	1811.94090650	Eh
Virial Ratio	2.00280994
Dispersion correction	-0.024911638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27999	23.04199	-2.23800
y	8.87087	-8.34494	0.52593
z	-10.25862	9.92302	-0.33560
μ [Debye]			5.90543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03234684	Eh
Final Single Point Energy	-1817.05725848
CPCM Dielectric	-0.02843547	Eh
Nuclear Repulsion	2254.49211717	Eh
Dispersion correction	-0.024911638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License