propiconazole_RS_CONF138_gas

Title:	propiconazole_RS_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434697
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF138_gas
Cl	1.731141	2.354891	0.700374
Cl	5.399032	-1.342559	-0.417083
O	-1.231176	-0.964685	-0.060207
O	-0.698754	0.791044	1.239033
N	-2.166053	1.597111	-0.994493
N	-3.242213	0.940734	-1.439240
N	-3.857287	2.759767	-0.278158
C	-0.435470	0.173789	0.010413
C	-1.732993	-1.273387	1.230401
C	-1.741997	0.098045	1.889883
C	-3.101198	-1.916882	1.140781
C	-0.834893	1.087340	-1.162104
C	1.045499	-0.176094	-0.081489
C	-3.125399	-3.366207	0.663766
C	2.064701	0.728920	0.211202
C	1.424470	-1.446804	-0.500735
C	-2.703684	-3.578756	-0.784758
C	3.401919	0.376782	0.111005
C	2.752231	-1.822381	-0.608850
C	-2.552227	2.675685	-0.295956
C	3.736849	-0.902616	-0.295629
C	-4.230810	1.675678	-0.991754
H	-1.032320	-1.942686	1.751822
H	-2.703909	0.606094	1.745611
H	-1.529629	0.057261	2.959188
H	-3.732174	-1.294780	0.498911
H	-3.541348	-1.876295	2.142954
H	-0.789331	0.527759	-2.095436
H	-0.148157	1.929281	-1.239514
H	-4.144329	-3.739358	0.792603
H	-2.502029	-3.976485	1.324852
H	0.657569	-2.167138	-0.748058
H	-2.902004	-4.604921	-1.094805
H	-3.248236	-2.914948	-1.457004
H	-1.641978	-3.391470	-0.937070
H	4.171519	1.096782	0.349694
H	3.015011	-2.819328	-0.932829
H	-1.854655	3.355071	0.168807
H	-5.260817	1.426164	-1.193541

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	1.730414
Cl2	C21	1.723703
O3	C8	1.390776
O3	C9	1.418727
O4	C8	1.399939
O4	C10	1.411456
N5	C20	1.341792
N5	N6	1.336694
N5	C12	1.435251
N6	C22	1.310615
N7	C20	1.307887
N7	C22	1.350551
C8	C12	1.539126
C8	C13	1.524511
C9	C10	1.521783
C9	C11	1.514629
C9	H23	1.100356
C10	H24	1.097362
C10	H25	1.090952
C11	C14	1.525999
C11	H27	1.095322
C11	H26	1.094138
C12	H28	1.089181
C12	H29	1.089249
C13	C16	1.390716
C13	C15	1.394091
C14	H30	1.092730
C14	H31	1.094561
C14	C17	1.523562
C15	C18	1.386432
C16	C19	1.384087
C16	H32	1.080827
C17	H35	1.088804
C17	H33	1.090172
C17	H34	1.090455
C18	H36	1.080582
C18	C21	1.383614
C19	H37	1.080703
C19	C21	1.383310
C20	H38	1.078970
C22	H39	1.078837

Total SCF energy

	Value	Units
Total Energy	-1817.01771338	Eh
Nuclear Repulsion	2178.32712988	Eh
Electronic Energy	-3995.34484326	Eh
One Electron Energy	-6821.79508778	Eh
Two Electron Energy	2826.45024452	Eh
Potential Energy	-3628.93482607	Eh
Kinetic Energy	1811.91711269	Eh
Virial Ratio	2.00281503
Dispersion correction	-0.022796907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.85472	35.22092	0.36621
y	-19.66027	18.79060	-0.86966
z	1.55549	-1.20840	0.34709
μ [Debye]			2.55560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01771338	Eh
Final Single Point Energy	-1817.04051029
Nuclear Repulsion	2178.32712988	Eh
Dispersion correction	-0.022796907	Eh

Report data

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