propiconazole_RR_CONF39_gas

Title:	propiconazole_RR_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434888
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_CONF39_gas
Cl	-0.327374	-0.959795	2.208778
Cl	0.476853	-5.253341	-0.834829
O	-0.637198	1.265074	0.281107
O	0.608349	1.349635	-1.558851
N	1.806626	2.655623	0.642477
N	2.588135	3.388917	-0.156087
N	1.416664	4.711989	1.224935
C	0.530542	0.772009	-0.296726
C	-1.567826	1.567148	-0.748119
C	-0.709955	1.526316	-2.024814
C	-2.731308	0.592264	-0.782050
C	1.742679	1.228064	0.520405
C	0.509821	-0.755001	-0.390915
C	-3.579798	0.589580	0.481893
C	0.129957	-1.586557	0.661605
C	0.911186	-1.370452	-1.572685
C	-4.740104	-0.390930	0.392304
C	0.118027	-2.967212	0.531285
C	0.907326	-2.745527	-1.728262
C	1.109201	3.462580	1.456818
C	0.501364	-3.538289	-0.669294
C	2.322981	4.611965	0.228324
H	-1.941194	2.577883	-0.553732
H	-1.014753	0.699123	-2.678379
H	-0.752457	2.451537	-2.599590
H	-2.355278	-0.417120	-0.981725
H	-3.359276	0.856182	-1.641192
H	2.656796	0.892732	0.033384
H	1.706632	0.778643	1.512383
H	-3.963602	1.597726	0.665834
H	-2.953004	0.338765	1.339429
H	1.236475	-0.753528	-2.398886
H	-5.405121	-0.149327	-0.438664
H	-4.383643	-1.411133	0.241025
H	-5.337777	-0.384881	1.303555
H	-0.186386	-3.587495	1.362198
H	1.218317	-3.192675	-2.661692
H	0.407687	3.097791	2.190364
H	2.807266	5.465750	-0.219159

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	1.730817
Cl2	C21	1.723196
O3	C9	1.420079
O3	C8	1.393062
O4	C8	1.390203
O4	C10	1.409348
N5	C12	1.434195
N5	C20	1.341914
N5	N6	1.336481
N6	C22	1.309170
N7	C20	1.307412
N7	C22	1.350796
C8	C13	1.530052
C8	C12	1.531328
C9	C11	1.518302
C9	H23	1.094886
C9	C10	1.538688
C10	H25	1.090049
C10	H24	1.097405
C11	C14	1.522332
C11	H27	1.096413
C11	H26	1.095502
C12	H28	1.088690
C12	H29	1.089632
C13	C15	1.394124
C13	C16	1.391565
C14	H30	1.094303
C14	C17	1.521754
C14	H31	1.091397
C15	C18	1.386843
C16	C19	1.383853
C16	H32	1.081211
C17	H34	1.091221
C17	H33	1.091388
C17	H35	1.089783
C18	H36	1.080664
C18	C21	1.383642
C19	H37	1.080717
C19	C21	1.383723
C20	H38	1.078556
C22	H39	1.078759

Total SCF energy

	Value	Units
Total Energy	-1817.01864851	Eh
Nuclear Repulsion	2185.42351541	Eh
Electronic Energy	-4002.44216392	Eh
One Electron Energy	-6835.81053126	Eh
Two Electron Energy	2833.36836734	Eh
Potential Energy	-3628.94375583	Eh
Kinetic Energy	1811.92510732	Eh
Virial Ratio	2.00281112
Dispersion correction	-0.022455906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83472	19.97164	-0.86308
y	17.01709	-18.03815	-1.02106
z	-7.01134	6.38027	-0.63108
μ [Debye]			3.75785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01864851	Eh
Final Single Point Energy	-1817.04110442
Nuclear Repulsion	2185.42351541	Eh
Dispersion correction	-0.022455906	Eh

Report data

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