propiconazole_RR_CONF7_gas

Title:	propiconazole_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434870
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_CONF7_gas
Cl	-0.624019	-0.600319	2.567282
Cl	1.882932	-4.150993	-0.507959
O	-1.740478	1.404446	0.734988
O	-0.694553	1.944725	-1.147778
N	1.790603	2.233883	0.361948
N	2.730058	1.441662	0.887260
N	3.510473	2.472832	-0.944091
C	-0.496218	1.371606	0.112002
C	-2.751825	1.324047	-0.257144
C	-1.975552	1.529009	-1.570773
C	-3.514627	0.012847	-0.192161
C	0.460746	2.267241	0.904564
C	0.059740	-0.044952	-0.021279
C	-4.693644	-0.016807	-1.158635
C	0.050140	-0.970696	1.019628
C	0.680340	-0.426680	-1.206539
C	-5.491364	-1.309056	-1.062104
C	0.602621	-2.233906	0.873925
C	1.243847	-1.678807	-1.374874
C	2.271698	2.836638	-0.736396
C	1.193976	-2.580831	-0.327315
C	3.742183	1.617904	0.075000
H	-3.446009	2.153467	-0.080417
H	-1.919066	0.597538	-2.148612
H	-2.398148	2.304196	-2.209629
H	-3.875472	-0.135725	0.828945
H	-2.834895	-0.818566	-0.405386
H	0.515562	1.934889	1.938831
H	0.079394	3.289460	0.889840
H	-4.342348	0.112160	-2.187561
H	-5.351742	0.834106	-0.956747
H	0.735895	0.278627	-2.023957
H	-5.893502	-1.449247	-0.057864
H	-6.330610	-1.312769	-1.757195
H	-4.869694	-2.175889	-1.289837
H	0.578882	-2.933505	1.697086
H	1.721797	-1.943441	-2.307229
H	1.691745	3.519939	-1.336641
H	4.685057	1.116194	0.225000

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	1.728266
Cl2	C21	1.724152
O3	C8	1.391895
O3	C9	1.419018
O4	C10	1.411631
O4	C8	1.398159
N5	N6	1.336466
N5	C12	1.436685
N5	C20	1.342060
N6	C22	1.309666
N7	C22	1.350236
N7	C20	1.307691
C8	C12	1.531697
C8	C13	1.527576
C9	H23	1.095929
C9	C10	1.539555
C9	C11	1.518333
C10	H24	1.097600
C10	H25	1.089789
C11	H27	1.094874
C11	H26	1.093133
C11	C14	1.524806
C12	H28	1.087737
C12	H29	1.091136
C13	C15	1.393048
C13	C16	1.391295
C14	H30	1.094865
C14	C17	1.521704
C14	H31	1.094488
C15	C18	1.386421
C16	C19	1.383365
C16	H32	1.081072
C17	H35	1.090750
C17	H34	1.089724
C17	H33	1.090810
C18	C21	1.383125
C18	H36	1.080554
C19	H37	1.080626
C19	C21	1.383298
C20	H38	1.078675
C22	H39	1.078529

Total SCF energy

	Value	Units
Total Energy	-1817.01777001	Eh
Nuclear Repulsion	2204.30669815	Eh
Electronic Energy	-4021.32446816	Eh
One Electron Energy	-6873.95161618	Eh
Two Electron Energy	2852.62714802	Eh
Potential Energy	-3628.93756327	Eh
Kinetic Energy	1811.91979325	Eh
Virial Ratio	2.00281358
Dispersion correction	-0.022996116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.34723	28.57000	-1.77723
y	11.61437	-11.32155	0.29282
z	-13.26979	12.69528	-0.57451
μ [Debye]			4.80551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01777001	Eh
Final Single Point Energy	-1817.04076613
Nuclear Repulsion	2204.30669815	Eh
Dispersion correction	-0.022996116	Eh

Report data

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