propiconazole_RR_CONF101_gas

Title:	propiconazole_RR_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207454
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_CONF101_gas
Cl	0.359531	-1.165493	2.339066
Cl	1.182079	-5.356892	-0.843574
O	-0.670515	0.918156	0.557778
O	0.145497	1.173924	-1.513774
N	1.530441	2.671466	0.469207
N	1.896542	3.556362	-0.462887
N	0.894715	4.596043	1.254195
C	0.415382	0.613184	-0.269251
C	-1.708337	1.520834	-0.203352
C	-1.254857	1.267378	-1.636103
C	-3.050806	0.915538	0.150620
C	1.695911	1.259437	0.275422
C	0.598234	-0.899582	-0.373814
C	-4.199777	1.579745	-0.599855
C	0.579379	-1.754364	0.727118
C	0.830766	-1.472805	-1.619957
C	-5.554325	1.002256	-0.217710
C	0.757678	-3.122750	0.589052
C	1.010087	-2.835154	-1.784046
C	0.927325	3.309065	1.484818
C	0.966336	-3.655468	-0.670674
C	1.500855	4.694098	0.050599
H	-1.719893	2.598986	0.006112
H	-1.686491	0.336813	-2.031731
H	-1.489806	2.080897	-2.321246
H	-3.214187	1.014127	1.227085
H	-3.030247	-0.157992	-0.063414
H	2.515572	1.105183	-0.424904
H	1.968505	0.795777	1.223149
H	-4.055658	1.472406	-1.679733
H	-4.191425	2.655390	-0.400302
H	0.871291	-0.833942	-2.491065
H	-6.363310	1.495730	-0.755581
H	-5.609076	-0.063337	-0.444308
H	-5.747203	1.120874	0.849270
H	0.734202	-3.762823	1.459340
H	1.183037	-3.250478	-2.766568
H	0.541730	2.799242	2.353615
H	1.659327	5.632127	-0.457568

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	1.730167
Cl2	C21	1.723741
O3	C9	1.421131
O3	C8	1.398627
O4	C10	1.408790
O4	C8	1.391440
N5	C12	1.434838
N5	C20	1.342292
N5	N6	1.336365
N6	C22	1.309458
N7	C22	1.351171
N7	C20	1.307885
C8	C12	1.534297
C8	C13	1.527360
C9	C10	1.524027
C9	C11	1.514563
C9	H23	1.098372
C10	H24	1.099446
C10	H25	1.089236
C11	C14	1.524637
C11	H27	1.094852
C11	H26	1.093247
C12	H29	1.089713
C12	H28	1.089080
C13	C15	1.393937
C13	C16	1.391233
C14	C17	1.521292
C14	H30	1.094728
C14	H31	1.094031
C15	C18	1.386843
C16	C19	1.383863
C16	H32	1.081026
C17	H34	1.090795
C17	H35	1.090742
C17	H33	1.089623
C18	C21	1.383559
C18	H36	1.080577
C19	C21	1.383628
C19	H37	1.080627
C20	H38	1.078615
C22	H39	1.078539

Total SCF energy

	Value	Units
Total Energy	-1817.01920504	Eh
Nuclear Repulsion	2153.93084690	Eh
Electronic Energy	-3970.95005194	Eh
One Electron Energy	-6772.89365776	Eh
Two Electron Energy	2801.94360582	Eh
Potential Energy	-3628.93984969	Eh
Kinetic Energy	1811.92064465	Eh
Virial Ratio	2.00281390
Dispersion correction	-0.021324623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.01838	27.18936	-0.82901
y	23.02860	-23.86947	-0.84086
z	-8.29359	7.75515	-0.53844
μ [Debye]			3.29869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01920504	Eh
Final Single Point Energy	-1817.04052967
Nuclear Repulsion	2153.9308469	Eh
Dispersion correction	-0.021324623	Eh

Report data

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