propiconazole_RS_CONF184_gas

Title:	propiconazole_RS_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434690
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_RS_CONF184_gas
Cl	1.745676	2.253816	0.850813
Cl	5.287237	-1.583695	-0.203409
O	-1.318402	-0.882528	-0.213117
O	-0.790121	0.810580	1.167052
N	-2.098032	1.723397	-1.123648
N	-3.156215	1.112396	-1.665717
N	-3.809107	2.886423	-0.456859
C	-0.480440	0.215917	-0.063292
C	-1.863284	-1.225351	1.050967
C	-1.876235	0.123233	1.753607
C	-3.223383	-1.860890	0.863949
C	-0.772383	1.182455	-1.224092
C	0.985852	-0.202422	-0.082220
C	-3.213114	-3.146281	0.040812
C	2.028241	0.634493	0.312386
C	1.326114	-1.472350	-0.536761
C	-2.361448	-4.261284	0.632537
C	3.349912	0.216125	0.277874
C	2.637467	-1.912771	-0.581012
C	-2.507457	2.775051	-0.397539
C	3.645148	-1.060691	-0.165754
C	-4.157018	1.845714	-1.244657
H	-1.183102	-1.911695	1.574997
H	-2.818540	0.658672	1.583822
H	-1.709557	0.046177	2.828838
H	-3.884358	-1.130553	0.389483
H	-3.636775	-2.065270	1.857233
H	-0.681506	0.656519	-2.173466
H	-0.057489	2.004339	-1.223018
H	-2.881142	-2.921041	-0.974511
H	-4.244308	-3.494492	-0.052481
H	0.540748	-2.139124	-0.863994
H	-2.467867	-5.181021	0.057569
H	-1.299844	-4.010131	0.638537
H	-2.652376	-4.483675	1.660897
H	4.138189	0.883346	0.595962
H	2.869870	-2.907264	-0.934442
H	-1.828680	3.416102	0.143159
H	-5.176764	1.628605	-1.521912

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	1.729726
Cl2	C21	1.723777
O3	C8	1.389680
O3	C9	1.418567
O4	C8	1.401168
O4	C10	1.412847
N5	N6	1.336754
N5	C20	1.341954
N5	C12	1.435288
N6	C22	1.310211
N7	C20	1.307752
N7	C22	1.350830
C8	C13	1.524919
C8	C12	1.538468
C9	C11	1.512863
C9	C10	1.520707
C9	H23	1.099237
C10	H25	1.090798
C10	H24	1.097024
C11	H26	1.093343
C11	H27	1.095115
C11	C14	1.526398
C12	H28	1.089118
C12	H29	1.089297
C13	C15	1.393813
C13	C16	1.391080
C14	C17	1.522730
C14	H30	1.091705
C14	H31	1.092390
C15	C18	1.386736
C16	C19	1.384043
C16	H32	1.080957
C17	H35	1.091614
C17	H33	1.089876
C17	H34	1.090925
C18	H36	1.080622
C18	C21	1.383557
C19	H37	1.080713
C19	C21	1.383438
C20	H38	1.078906
C22	H39	1.078837

Total SCF energy

	Value	Units
Total Energy	-1817.01873368	Eh
Nuclear Repulsion	2174.06063165	Eh
Electronic Energy	-3991.07936533	Eh
One Electron Energy	-6813.23941594	Eh
Two Electron Energy	2822.16005061	Eh
Potential Energy	-3628.93998848	Eh
Kinetic Energy	1811.92125480	Eh
Virial Ratio	2.00281330
Dispersion correction	-0.022530991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.18908	34.51847	0.32939
y	-19.89268	18.95688	-0.93580
z	2.33630	-2.01321	0.32310
μ [Debye]			2.65201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01873368	Eh
Final Single Point Energy	-1817.04126467
Nuclear Repulsion	2174.06063165	Eh
Dispersion correction	-0.022530991	Eh

Report data

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