propiconazole_RR_CONF25_gas

Title:	propiconazole_RR_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207386
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_CONF25_gas
Cl	1.220168	0.278166	-2.961141
Cl	2.203667	-4.201192	-0.256326
O	-1.579224	1.217782	0.446170
O	-1.204886	1.423265	-1.740493
N	1.155521	2.070403	0.955910
N	2.374561	1.522566	0.941295
N	1.679203	1.827852	3.050675
C	-0.572661	1.163442	-0.529937
C	-2.840154	0.978700	-0.173607
C	-2.468270	0.810514	-1.650727
C	-3.548589	-0.224587	0.418429
C	0.429111	2.291506	-0.263915
C	0.113548	-0.201412	-0.505856
C	-3.852173	-0.122289	1.910495
C	0.929362	-0.659917	-1.538178
C	-0.007175	-1.014483	0.616483
C	-4.808523	1.004769	2.276011
C	1.566498	-1.889591	-1.470716
C	0.626434	-2.240420	0.712788
C	0.752045	2.238341	2.224711
C	1.407914	-2.674134	-0.342897
C	2.649355	1.398013	2.215659
H	-3.450894	1.878110	-0.037462
H	-2.419365	-0.249430	-1.932912
H	-3.153304	1.317077	-2.329900
H	-2.950071	-1.119814	0.225478
H	-4.486613	-0.360516	-0.132097
H	-0.111831	3.237319	-0.207179
H	1.152693	2.356029	-1.073492
H	-2.919147	-0.007939	2.467662
H	-4.279877	-1.073424	2.235889
H	-0.607597	-0.677539	1.449105
H	-4.386950	1.988317	2.066012
H	-5.747908	0.922968	1.725951
H	-5.049663	0.982362	3.338524
H	2.187409	-2.223318	-2.289591
H	0.515516	-2.845394	1.601286
H	-0.205586	2.658325	2.488847
H	3.586028	0.986171	2.556636

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	1.728986
Cl2	C21	1.724130
O3	C9	1.425212
O3	C8	1.403177
O4	C10	1.407004
O4	C8	1.390202
N5	C12	1.436848
N5	C20	1.341958
N5	N6	1.336562
N6	C22	1.309591
N7	C22	1.350262
N7	C20	1.307800
C8	C12	1.531941
C8	C13	1.527838
C9	C10	1.532471
C9	C11	1.516670
C9	H23	1.095663
C10	H24	1.097953
C10	H25	1.089566
C11	C14	1.526070
C11	H27	1.096104
C11	H26	1.094023
C12	H28	1.091054
C12	H29	1.087727
C13	C15	1.393366
C13	C16	1.391152
C14	C17	1.522651
C14	H30	1.092725
C14	H31	1.092460
C15	C18	1.386575
C16	C19	1.383350
C16	H32	1.080415
C17	H34	1.091651
C17	H33	1.090500
C17	H35	1.089763
C18	C21	1.382980
C18	H36	1.080491
C19	C21	1.383217
C19	H37	1.080613
C20	H38	1.078523
C22	H39	1.078534

Total SCF energy

	Value	Units
Total Energy	-1817.01707344	Eh
Nuclear Repulsion	2212.96183285	Eh
Electronic Energy	-4029.97890629	Eh
One Electron Energy	-6891.25624735	Eh
Two Electron Energy	2861.27734107	Eh
Potential Energy	-3628.93858255	Eh
Kinetic Energy	1811.92150911	Eh
Virial Ratio	2.00281224
Dispersion correction	-0.023394178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.00026	33.18516	-1.81510
y	12.73064	-12.62178	0.10886
z	15.97673	-16.37241	-0.39568
μ [Debye]			4.73007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01707344	Eh
Final Single Point Energy	-1817.04046762
Nuclear Repulsion	2212.96183285	Eh
Dispersion correction	-0.023394178	Eh

Report data

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