propiconazole_RR_CONF106_gas

Title:	propiconazole_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434931
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_RR_CONF106_gas
Cl	-0.666161	-0.392271	2.467351
Cl	1.832307	-4.141770	-0.374212
O	-1.827239	1.430355	0.441245
O	-0.677092	1.913113	-1.413422
N	1.746007	2.187250	0.410453
N	2.294402	2.620641	-0.727419
N	3.800798	1.483006	0.484963
C	-0.544102	1.413814	-0.120168
C	-2.796825	1.576200	-0.587814
C	-1.954813	1.520665	-1.860825
C	-3.900610	0.535598	-0.486305
C	0.349794	2.364868	0.691155
C	0.038348	0.000759	-0.146463
C	-3.448281	-0.915756	-0.374412
C	0.013382	-0.863683	0.944772
C	0.684639	-0.446952	-1.294584
C	-4.629592	-1.875948	-0.370444
C	0.556646	-2.137563	0.882133
C	1.239421	-1.711370	-1.382179
C	2.657309	1.500650	1.117334
C	1.160944	-2.556486	-0.289745
C	3.525083	2.179407	-0.638103
H	-3.248401	2.571285	-0.490989
H	-1.936191	0.516413	-2.302104
H	-2.287242	2.223934	-2.623984
H	-4.545511	0.659937	-1.364165
H	-4.530255	0.776065	0.374820
H	0.192111	2.182118	1.752708
H	0.065094	3.394397	0.474550
H	-2.872890	-1.043870	0.543198
H	-2.775141	-1.178970	-1.194503
H	0.763999	0.217805	-2.143108
H	-4.298451	-2.908828	-0.265407
H	-5.309697	-1.663838	0.456114
H	-5.205480	-1.807145	-1.294844
H	0.513770	-2.789611	1.742806
H	1.733927	-2.030359	-2.288545
H	2.441055	1.044524	2.071699
H	4.254548	2.372714	-1.408941

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	1.732702
Cl2	C21	1.723656
O3	C9	1.421383
O3	C8	1.400678
O4	C10	1.409523
O4	C8	1.392656
N5	N6	1.335409
N5	C20	1.342226
N5	C12	1.435184
N6	C22	1.310435
N7	C20	1.306817
N7	C22	1.349915
C8	C12	1.536814
C8	C13	1.528615
C9	C11	1.520361
C9	H23	1.097037
C9	C10	1.527293
C10	H25	1.089728
C10	H24	1.097085
C11	H27	1.093533
C11	H26	1.096356
C11	C14	1.524320
C12	H29	1.089909
C12	H28	1.088649
C13	C15	1.392364
C13	C16	1.391517
C14	C17	1.522327
C14	H31	1.093137
C14	H30	1.090640
C15	C18	1.386301
C16	C19	1.383549
C16	H32	1.080830
C17	H34	1.091206
C17	H33	1.089738
C17	H35	1.091282
C18	C21	1.383463
C18	H36	1.080631
C19	H37	1.080643
C19	C21	1.383399
C20	H38	1.079643
C22	H39	1.078739

Total SCF energy

	Value	Units
Total Energy	-1817.01500759	Eh
Nuclear Repulsion	2235.50674201	Eh
Electronic Energy	-4052.52174960	Eh
One Electron Energy	-6936.28528342	Eh
Two Electron Energy	2883.76353382	Eh
Potential Energy	-3628.93464233	Eh
Kinetic Energy	1811.91963474	Eh
Virial Ratio	2.00281214
Dispersion correction	-0.024336108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.90015	25.29810	-1.60205
y	8.92141	-8.85878	0.06263
z	-10.52292	10.20723	-0.31569
μ [Debye]			4.15345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01500759	Eh
Final Single Point Energy	-1817.0393437
Nuclear Repulsion	2235.50674201	Eh
Dispersion correction	-0.024336108	Eh

Report data

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