propiconazole_RS_CONF303_water

Title:	propiconazole_RS_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206912
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_CONF303_water
Cl	0.483539	1.978222	1.279482
Cl	5.013282	-0.016999	-0.651791
O	-1.364313	-1.801921	-0.335602
O	-1.580105	-0.025692	0.973478
N	-1.315341	1.660050	-1.497125
N	-2.022443	2.603163	-0.869617
N	-0.259069	3.511027	-1.921279
C	-1.008097	-0.451913	-0.218617
C	-1.509864	-2.345909	0.979960
C	-1.411395	-1.103232	1.878510
C	-2.829156	-3.088505	1.071448
C	-1.651383	0.264450	-1.410121
C	0.517329	-0.308196	-0.241568
C	-2.964175	-3.880115	2.366091
C	1.237483	0.723479	0.359468
C	1.244926	-1.238413	-0.982605
C	-4.290059	-4.619818	2.451883
C	2.618629	0.813947	0.241666
C	2.619034	-1.168144	-1.122015
C	-0.267548	2.215381	-2.109118
C	3.296824	-0.134316	-0.500164
C	-1.350462	3.686945	-1.152465
H	-0.680718	-3.032199	1.180874
H	-2.198671	-1.046244	2.630158
H	-0.444547	-1.045649	2.388456
H	-2.907502	-3.775841	0.224089
H	-3.654904	-2.374918	0.979809
H	-2.734795	0.172968	-1.346323
H	-1.327083	-0.220486	-2.329971
H	-2.867155	-3.213392	3.228174
H	-2.139893	-4.595116	2.440535
H	0.725827	-2.049881	-1.472784
H	-4.408818	-5.317354	1.620872
H	-4.366752	-5.193204	3.376095
H	-5.133330	-3.927616	2.423192
H	3.151276	1.622471	0.722536
H	3.145222	-1.909593	-1.706180
H	0.439298	1.647595	-2.694007
H	-1.668163	4.654682	-0.797849

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	1.728941
Cl2	C21	1.727131
O3	C9	1.431018
O3	C8	1.401106
O4	C10	1.417264
O4	C8	1.389226
N5	C12	1.438121
N5	N6	1.335373
N5	C20	1.334465
N6	C22	1.306195
N7	C22	1.346537
N7	C20	1.309219
C8	C13	1.532353
C8	C12	1.531886
C9	C10	1.536663
C9	C11	1.516691
C9	H23	1.094917
C10	H25	1.094603
C10	H24	1.089966
C11	C14	1.523475
C11	H27	1.095200
C11	H26	1.093886
C12	H29	1.089246
C12	H28	1.089138
C13	C15	1.394353
C13	C16	1.394216
C14	C17	1.520687
C14	H30	1.094130
C14	H31	1.093713
C15	C18	1.389110
C16	C19	1.382948
C16	H32	1.080842
C17	H33	1.091439
C17	H35	1.091363
C17	H34	1.090331
C18	C21	1.381833
C18	H36	1.081046
C19	C21	1.383798
C19	H37	1.080680
C20	H38	1.078938
C22	H39	1.078518

Solvation input


CPCM Dielectric	-0.03188679Eh
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	-1817.03315712	Eh
Nuclear Repulsion	2186.72647833	Eh
Electronic Energy	-4003.75963546	Eh
One Electron Energy	-6839.12662396	Eh
Two Electron Energy	2835.36698851	Eh
Potential Energy	-3628.96879702	Eh
Kinetic Energy	1811.93563990	Eh
Virial Ratio	2.00281330
Dispersion correction	-0.022295263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87973	32.74718	-0.13255
y	-30.06403	27.23566	-2.82837
z	9.23344	-9.12079	0.11265
μ [Debye]			7.20272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03315712	Eh
Final Single Point Energy	-1817.05545239
CPCM Dielectric	-0.03188679	Eh
Nuclear Repulsion	2186.72647833	Eh
Dispersion correction	-0.022295263	Eh

Report data

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