propiconazole_RS_CONF142_gas

Title:	propiconazole_RS_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207071
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_RS_CONF142_gas
Cl	1.563435	2.139400	1.188889
Cl	5.526636	-1.177802	-0.100688
O	-1.094294	-0.991421	-0.685649
O	-0.847234	0.466712	1.008021
N	-1.979381	1.727537	-1.198668
N	-2.968940	1.183580	-1.913529
N	-3.778014	2.732003	-0.505456
C	-0.372395	0.120504	-0.262804
C	-1.787151	-1.550833	0.419913
C	-1.969474	-0.334750	1.314110
C	-3.073350	-2.188628	-0.063962
C	-0.627247	1.252711	-1.275330
C	1.119734	-0.182014	-0.190327
C	-3.963579	-2.700985	1.065840
C	2.041453	0.658475	0.431997
C	1.614275	-1.331541	-0.797136
C	-3.342519	-3.809510	1.906733
C	3.394339	0.357289	0.464887
C	2.960211	-1.653676	-0.778321
C	-2.481673	2.643557	-0.356822
C	3.844573	-0.802821	-0.139945
C	-4.025522	1.819251	-1.469493
H	-1.145299	-2.291512	0.916198
H	-2.906700	0.192221	1.093604
H	-1.950242	-0.574003	2.378113
H	-2.831152	-3.013698	-0.739722
H	-3.614768	-1.447973	-0.658162
H	-0.439334	0.891163	-2.284948
H	0.043083	2.089673	-1.085915
H	-4.891575	-3.068841	0.622811
H	-4.261305	-1.870833	1.713894
H	0.925217	-1.995953	-1.298849
H	-4.053334	-4.185971	2.641924
H	-3.036219	-4.652749	1.285636
H	-2.463195	-3.472197	2.457380
H	4.086629	1.024290	0.958366
H	3.314209	-2.556413	-1.255352
H	-1.869624	3.207066	0.330078
H	-5.011822	1.624111	-1.860229

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	1.730470
Cl2	C21	1.723800
O3	C9	1.419599
O3	C8	1.391515
O4	C10	1.412606
O4	C8	1.400117
N5	C12	1.435132
N5	C20	1.341676
N5	N6	1.336466
N6	C22	1.310577
N7	C22	1.350461
N7	C20	1.307828
C8	C12	1.540146
C8	C13	1.524211
C9	C10	1.520424
C9	C11	1.515000
C9	H23	1.098580
C10	H24	1.097595
C10	H25	1.090740
C11	C14	1.526915
C11	H26	1.093642
C11	H27	1.093059
C12	H29	1.088910
C12	H28	1.088741
C13	C15	1.394014
C13	C16	1.390755
C14	C17	1.523694
C14	H31	1.094425
C14	H30	1.092140
C15	C18	1.386397
C16	C19	1.384077
C16	H32	1.080722
C17	H34	1.091161
C17	H35	1.090964
C17	H33	1.089719
C18	C21	1.383614
C18	H36	1.080591
C19	C21	1.383320
C19	H37	1.080651
C20	H38	1.078878
C22	H39	1.078676

Total SCF energy

	Value	Units
Total Energy	-1817.01807053	Eh
Nuclear Repulsion	2161.94430478	Eh
Electronic Energy	-3978.96237531	Eh
One Electron Energy	-6788.97207567	Eh
Two Electron Energy	2810.00970036	Eh
Potential Energy	-3628.93626035	Eh
Kinetic Energy	1811.91818982	Eh
Virial Ratio	2.00281463
Dispersion correction	-0.022165412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35629	37.63507	0.27878
y	-19.81339	18.82167	-0.99172
z	3.35613	-3.11348	0.24266
μ [Debye]			2.69012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01807053	Eh
Final Single Point Energy	-1817.04023594
Nuclear Repulsion	2161.94430478	Eh
Dispersion correction	-0.022165412	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License