propiconazole_RR_CONF89_gas

Title:	propiconazole_RR_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434861
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_CONF89_gas
Cl	0.187738	-1.095967	2.380690
Cl	0.919288	-5.320195	-0.778778
O	-0.632931	1.063713	0.586028
O	0.212904	1.250134	-1.471790
N	1.682168	2.686259	0.464413
N	2.195606	3.489860	-0.471754
N	1.168060	4.693916	1.117049
C	0.439454	0.682460	-0.223045
C	-1.709866	1.519992	-0.220591
C	-1.183713	1.316830	-1.643124
C	-2.983396	0.756322	0.084333
C	1.743460	1.258478	0.339862
C	0.543799	-0.839362	-0.321053
C	-4.174410	1.272763	-0.715438
C	0.436789	-1.692410	0.776199
C	0.800627	-1.423238	-1.558058
C	-5.458186	0.521283	-0.395239
C	0.549527	-3.068422	0.641014
C	0.917350	-2.792616	-1.718419
C	1.064685	3.421945	1.401996
C	0.783644	-3.610296	-0.610124
C	1.867639	4.680879	-0.038399
H	-1.859275	2.587146	-0.014758
H	-1.577097	0.389857	-2.083313
H	-1.411506	2.143420	-2.314917
H	-3.200506	0.835209	1.152890
H	-2.824814	-0.307380	-0.122105
H	2.571737	1.014437	-0.323218
H	1.948634	0.814777	1.313985
H	-3.970883	1.193679	-1.788258
H	-4.314513	2.339096	-0.513998
H	0.911790	-0.785715	-2.424274
H	-5.360618	-0.541927	-0.619298
H	-5.715750	0.611223	0.660982
H	-6.298899	0.904247	-0.973162
H	0.457556	-3.707157	1.507833
H	1.112162	-3.215841	-2.693571
H	0.570973	2.991813	2.259088
H	2.147785	5.576251	-0.570900

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	1.729787
Cl2	C21	1.723542
O3	C8	1.396411
O3	C9	1.420779
O4	C8	1.390303
O4	C10	1.408667
N5	C12	1.434513
N5	C20	1.342230
N5	N6	1.336339
N6	C22	1.309154
N7	C20	1.307590
N7	C22	1.350793
C8	C13	1.528540
C8	C12	1.532675
C9	H23	1.097045
C9	C10	1.530265
C9	C11	1.515932
C10	H25	1.089241
C10	H24	1.098998
C11	H26	1.093240
C11	H27	1.095092
C11	C14	1.524749
C12	H29	1.089900
C12	H28	1.088703
C13	C16	1.391781
C13	C15	1.393953
C14	H31	1.094200
C14	H30	1.094815
C14	C17	1.521621
C15	C18	1.387225
C16	C19	1.383668
C16	H32	1.081260
C17	H35	1.089704
C17	H33	1.090934
C17	H34	1.090886
C18	C21	1.383396
C18	H36	1.080655
C19	H37	1.080737
C19	C21	1.383761
C20	H38	1.078597
C22	H39	1.078763

Total SCF energy

	Value	Units
Total Energy	-1817.01877590	Eh
Nuclear Repulsion	2157.36268118	Eh
Electronic Energy	-3974.38145709	Eh
One Electron Energy	-6779.72553031	Eh
Two Electron Energy	2805.34407322	Eh
Potential Energy	-3628.94112472	Eh
Kinetic Energy	1811.92234881	Eh
Virial Ratio	2.00281272
Dispersion correction	-0.021424454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.61031	25.67948	-0.93083
y	20.80065	-21.73565	-0.93499
z	-9.24179	8.72248	-0.51931
μ [Debye]			3.60392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0187759	Eh
Final Single Point Energy	-1817.04020036
Nuclear Repulsion	2157.36268118	Eh
Dispersion correction	-0.021424454	Eh

Report data

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