propiconazole_RR_CONF114_gas

Title:	propiconazole_RR_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207448
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_CONF114_gas
Cl	-0.176266	-1.100120	2.258597
Cl	0.606796	-5.278166	-0.950395
O	-0.779397	1.151827	0.412456
O	0.354837	1.316592	-1.518332
N	1.644179	2.652360	0.582716
N	1.113725	3.315795	1.614066
N	1.841552	4.751142	0.051286
C	0.365825	0.724536	-0.246024
C	-1.718153	1.610696	-0.544198
C	-0.803555	2.119434	-1.653309
C	-2.681232	0.523577	-1.002244
C	1.609480	1.218983	0.511438
C	0.419444	-0.795164	-0.394466
C	-3.442775	-0.166917	0.124942
C	0.189261	-1.669054	0.666864
C	0.732185	-1.361399	-1.626938
C	-4.312735	0.771480	0.950198
C	0.242297	-3.045588	0.501669
C	0.795386	-2.730773	-1.815244
C	2.068355	3.525816	-0.344374
C	0.543462	-3.568180	-0.742854
C	1.256621	4.566991	1.255343
H	-2.268866	2.430257	-0.077324
H	-1.221566	1.978690	-2.652189
H	-0.552853	3.177177	-1.524458
H	-2.143463	-0.226799	-1.590213
H	-3.395897	0.991475	-1.688763
H	2.501504	0.865224	-0.007670
H	1.630970	0.828071	1.526032
H	-2.740859	-0.685037	0.780208
H	-4.069888	-0.943461	-0.318915
H	0.922692	-0.713032	-2.469756
H	-3.719134	1.489428	1.517075
H	-5.004309	1.334350	0.319759
H	-4.910158	0.214314	1.671665
H	0.050087	-3.699068	1.340582
H	1.035678	-3.138802	-2.786733
H	2.532112	3.224284	-1.270598
H	0.933601	5.379385	1.887213

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	1.729425
Cl2	C21	1.723699
O3	C9	1.416690
O3	C8	1.388419
O4	C10	1.415855
O4	C8	1.403360
N5	C12	1.435568
N5	C20	1.342515
N5	N6	1.336118
N6	C22	1.309425
N7	C22	1.351225
N7	C20	1.307444
C8	C12	1.537825
C8	C13	1.527874
C9	C10	1.524936
C9	C11	1.522877
C9	H23	1.092216
C10	H25	1.094657
C10	H24	1.091926
C11	C14	1.525542
C11	H27	1.095894
C11	H26	1.094517
C12	H28	1.091020
C12	H29	1.087509
C13	C15	1.393947
C13	C16	1.391911
C14	C17	1.522651
C14	H31	1.092383
C14	H30	1.091104
C15	C18	1.387425
C16	C19	1.383705
C16	H32	1.080285
C17	H34	1.092040
C17	H33	1.090487
C17	H35	1.089891
C18	C21	1.382982
C18	H36	1.080628
C19	C21	1.383740
C19	H37	1.080749
C20	H38	1.078834
C22	H39	1.078696

Total SCF energy

	Value	Units
Total Energy	-1817.01649769	Eh
Nuclear Repulsion	2201.39159262	Eh
Electronic Energy	-4018.40809031	Eh
One Electron Energy	-6867.98098297	Eh
Two Electron Energy	2849.57289266	Eh
Potential Energy	-3628.93198080	Eh
Kinetic Energy	1811.91548311	Eh
Virial Ratio	2.00281526
Dispersion correction	-0.023427418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.53881	19.08666	-0.45215
y	20.51320	-21.20244	-0.68924
z	-6.86808	5.88447	-0.98361
μ [Debye]			3.26201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01649769	Eh
Final Single Point Energy	-1817.03992511
Nuclear Repulsion	2201.39159262	Eh
Dispersion correction	-0.023427418	Eh

Report data

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