propiconazole_RR_CONF194_gas

Title:	propiconazole_RR_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207399
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_RR_CONF194_gas
Cl	1.862376	-0.624487	-2.228326
Cl	0.912241	-5.462545	-0.217883
O	-0.774833	0.800131	1.144359
O	-0.190901	1.108386	-0.994589
N	1.373605	2.618089	0.776448
N	1.043952	3.193792	1.936546
N	1.136880	4.725342	0.300429
C	0.219919	0.530297	0.204374
C	-1.901839	1.398043	0.515198
C	-1.597752	1.171803	-0.963202
C	-3.175633	0.763378	1.045678
C	1.526406	1.196289	0.657771
C	0.410509	-0.979059	0.066802
C	-4.460472	1.493795	0.662875
C	1.119705	-1.565881	-0.980501
C	-0.120262	-1.831114	1.030641
C	-4.845220	1.412766	-0.808739
C	1.274773	-2.941048	-1.074279
C	0.025171	-3.205415	0.961500
C	1.416338	3.546681	-0.191278
C	0.721932	-3.753501	-0.100696
C	0.916487	4.454307	1.604940
H	-1.901773	2.471225	0.747410
H	-2.048026	0.239474	-1.329003
H	-1.916836	1.989791	-1.607650
H	-3.102470	0.743922	2.135741
H	-3.225211	-0.281139	0.718996
H	2.327483	0.978330	-0.047694
H	1.816701	0.803087	1.630550
H	-4.386540	2.542037	0.966973
H	-5.273105	1.071583	1.257862
H	-0.667040	-1.405891	1.859714
H	-4.146582	1.943014	-1.455860
H	-4.893759	0.377808	-1.151005
H	-5.825997	1.857242	-0.976482
H	1.822199	-3.369391	-1.901585
H	-0.401153	-3.840314	1.725072
H	1.655288	3.316859	-1.217385
H	0.662177	5.209942	2.331342

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	1.730564
Cl2	C21	1.723596
O3	C9	1.422492
O3	C8	1.394960
O4	C10	1.408629
O4	C8	1.393008
N5	C12	1.434903
N5	C20	1.341865
N5	N6	1.336388
N6	C22	1.309621
N7	C22	1.350475
N7	C20	1.307331
C8	C12	1.534934
C8	C13	1.527549
C9	C10	1.526211
C9	C11	1.518802
C9	H23	1.098017
C10	H24	1.098087
C10	H25	1.089143
C11	C14	1.526715
C11	H27	1.095534
C11	H26	1.092689
C12	H28	1.089455
C12	H29	1.088659
C13	C15	1.394332
C13	C16	1.391654
C14	C17	1.523235
C14	H30	1.093962
C14	H31	1.092083
C15	C18	1.387056
C16	C19	1.383703
C16	H32	1.080344
C17	H34	1.091165
C17	H33	1.089965
C17	H35	1.089780
C18	C21	1.383321
C18	H36	1.080550
C19	C21	1.383522
C19	H37	1.080690
C20	H38	1.078337
C22	H39	1.078572

Total SCF energy

	Value	Units
Total Energy	-1817.01716612	Eh
Nuclear Repulsion	2159.45966767	Eh
Electronic Energy	-3976.47683380	Eh
One Electron Energy	-6783.96205466	Eh
Two Electron Energy	2807.48522087	Eh
Potential Energy	-3628.94388042	Eh
Kinetic Energy	1811.92671430	Eh
Virial Ratio	2.00280941
Dispersion correction	-0.021859577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.44728	30.48091	-0.96637
y	22.09925	-22.96558	-0.86633
z	7.02573	-7.15602	-0.13028
μ [Debye]			3.31544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01716612	Eh
Final Single Point Energy	-1817.0390257
Nuclear Repulsion	2159.45966767	Eh
Dispersion correction	-0.021859577	Eh

Report data

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