propiconazole_RR_CONF118_gas

Title:	propiconazole_RR_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434925
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_CONF118_gas
Cl	2.494556	-0.796456	-1.569935
Cl	0.284009	-5.377690	0.007432
O	-0.988132	1.114038	0.566249
O	0.402943	1.239357	-1.170921
N	1.373716	2.624494	1.069468
N	2.244523	3.322996	0.335474
N	0.868604	4.705149	1.442472
C	0.251398	0.671782	0.084132
C	-1.794267	1.542483	-0.527715
C	-0.882340	1.306875	-1.735340
C	-3.105219	0.784568	-0.598605
C	1.344893	1.190795	1.022782
C	0.283649	-0.857074	0.038420
C	-3.991752	0.952952	0.628445
C	1.240604	-1.577872	-0.675823
C	-0.652723	-1.588835	0.763053
C	-5.301637	0.188877	0.501713
C	1.242099	-2.965490	-0.691126
C	-0.667603	-2.972367	0.768162
C	0.553893	3.466436	1.718491
C	0.283030	-3.654351	0.029194
C	1.907801	4.561767	0.591191
H	-1.992011	2.612560	-0.392765
H	-1.141966	0.374207	-2.254488
H	-0.903675	2.121301	-2.458729
H	-2.902278	-0.278137	-0.770749
H	-3.644693	1.137750	-1.485007
H	2.325080	0.849901	0.696417
H	1.164870	0.791801	2.022217
H	-4.198660	2.015443	0.787349
H	-3.455785	0.614035	1.518463
H	-1.397077	-1.060448	1.341655
H	-5.125599	-0.880847	0.376992
H	-5.925314	0.317955	1.386043
H	-5.879028	0.527492	-0.359933
H	1.989604	-3.498981	-1.260637
H	-1.410383	-3.510916	1.339334
H	-0.234933	3.135846	2.375388
H	2.433515	5.395282	0.152648

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	1.726975
Cl2	C21	1.723477
O3	C9	1.424842
O3	C8	1.401593
O4	C8	1.385736
O4	C10	1.405375
N5	C12	1.434748
N5	C20	1.342463
N5	N6	1.336023
N6	C22	1.308941
N7	C20	1.307532
N7	C22	1.350988
C8	C13	1.529879
C8	C12	1.531721
C9	H23	1.096530
C9	C11	1.515934
C9	C10	1.531496
C10	H25	1.089512
C10	H24	1.098540
C11	H27	1.096120
C11	C14	1.523137
C11	H26	1.095518
C12	H28	1.087883
C12	H29	1.091089
C13	C16	1.391891
C13	C15	1.394796
C14	H31	1.092821
C14	H30	1.094051
C14	C17	1.521733
C15	C18	1.387703
C16	H32	1.080757
C16	C19	1.383621
C17	H34	1.089804
C17	H35	1.091089
C17	H33	1.091263
C18	H36	1.080611
C18	C21	1.383186
C19	H37	1.080738
C19	C21	1.383792
C20	H38	1.078448
C22	H39	1.078630

Total SCF energy

	Value	Units
Total Energy	-1817.01804588	Eh
Nuclear Repulsion	2163.14571619	Eh
Electronic Energy	-3980.16376208	Eh
One Electron Energy	-6791.32519814	Eh
Two Electron Energy	2811.16143606	Eh
Potential Energy	-3628.94167954	Eh
Kinetic Energy	1811.92363366	Eh
Virial Ratio	2.00281160
Dispersion correction	-0.021830424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52330	31.18846	-1.33483
y	18.72225	-19.67236	-0.95010
z	4.89767	-4.90349	-0.00582
μ [Debye]			4.16460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01804588	Eh
Final Single Point Energy	-1817.03987631
Nuclear Repulsion	2163.14571619	Eh
Dispersion correction	-0.021830424	Eh

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