propiconazole_RS_CONF19_gas

Title:	propiconazole_RS_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207059
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_CONF19_gas
Cl	0.806769	-0.862504	-2.169144
Cl	5.674949	-0.671035	-0.019874
O	-1.035432	-0.487521	0.096646
O	-0.499761	0.930239	1.755618
N	-1.974774	2.048130	-0.477021
N	-2.531326	2.876060	0.413089
N	-4.114229	1.867353	-0.817015
C	-0.219349	0.589043	0.428690
C	-1.547071	-1.069065	1.285219
C	-1.546597	0.117041	2.238645
C	-2.910478	-1.669435	1.021805
C	-0.565344	1.778501	-0.486176
C	1.259956	0.244563	0.295176
C	-2.896738	-2.812189	0.013708
C	1.791613	-0.393156	-0.824810
C	2.147157	0.597001	1.307562
C	-4.285259	-3.389761	-0.217906
C	3.144888	-0.678772	-0.926429
C	3.501721	0.325503	1.227925
C	-2.934949	1.447224	-1.195873
C	3.992633	-0.316933	0.105175
C	-3.811781	2.738737	0.170351
H	-0.856370	-1.847812	1.640771
H	-2.499076	0.658245	2.214984
H	-1.334107	-0.168738	3.270095
H	-3.590331	-0.879662	0.685007
H	-3.307376	-2.031556	1.976721
H	-0.252857	1.577198	-1.510355
H	-0.039227	2.667084	-0.140721
H	-2.222788	-3.600000	0.363839
H	-2.482946	-2.458693	-0.933237
H	1.766318	1.095694	2.186871
H	-4.971898	-2.628920	-0.592233
H	-4.261963	-4.199217	-0.947343
H	-4.710783	-3.790326	0.703794
H	3.529275	-1.179059	-1.803704
H	4.165532	0.610145	2.031870
H	-2.725262	0.727012	-1.971209
H	-4.556497	3.294779	0.718166

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	1.731311
Cl2	C21	1.723721
O3	C9	1.418687
O3	C8	1.391127
O4	C10	1.410841
O4	C8	1.398493
N5	C12	1.435018
N5	C20	1.341556
N5	N6	1.336979
N6	C22	1.310475
N7	C22	1.351176
N7	C20	1.307954
C8	C12	1.539968
C8	C13	1.524741
C9	C10	1.521798
C9	C11	1.512848
C9	H23	1.099969
C10	H24	1.095754
C10	H25	1.091197
C11	C14	1.523921
C11	H27	1.095684
C11	H26	1.095160
C12	H28	1.089547
C12	H29	1.088907
C13	C15	1.394171
C13	C16	1.391497
C14	C17	1.521586
C14	H30	1.094279
C14	H31	1.092194
C15	C18	1.386815
C16	C19	1.383798
C16	H32	1.080239
C17	H35	1.091354
C17	H33	1.091088
C17	H34	1.089881
C18	C21	1.383404
C18	H36	1.080579
C19	C21	1.383577
C19	H37	1.080738
C20	H38	1.078805
C22	H39	1.078835

Total SCF energy

	Value	Units
Total Energy	-1817.02016103	Eh
Nuclear Repulsion	2173.95678913	Eh
Electronic Energy	-3990.97695016	Eh
One Electron Energy	-6813.07900081	Eh
Two Electron Energy	2822.10205064	Eh
Potential Energy	-3628.93737346	Eh
Kinetic Energy	1811.91721243	Eh
Virial Ratio	2.00281633
Dispersion correction	-0.022374637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.26275	35.75211	0.48935
y	-9.52049	8.85812	-0.66237
z	10.32671	-9.79165	0.53505
μ [Debye]			2.49624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.02016103	Eh
Final Single Point Energy	-1817.04253567
Nuclear Repulsion	2173.95678913	Eh
Dispersion correction	-0.022374637	Eh

Report data

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