propiconazole_RR_CONF43_gas

Title:	propiconazole_RR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207374
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_CONF43_gas
Cl	-0.230716	-1.021082	2.267044
Cl	0.612009	-5.323924	-0.755494
O	-0.765912	1.158623	0.343330
O	0.373650	1.234148	-1.591526
N	1.604206	2.644886	0.577388
N	2.203122	3.432272	-0.321728
N	1.094136	4.667888	1.187194
C	0.384186	0.700444	-0.300407
C	-1.667804	1.666906	-0.628820
C	-0.708721	2.133675	-1.716354
C	-2.663615	0.618862	-1.106306
C	1.620317	1.214434	0.457792
C	0.428347	-0.822324	-0.384071
C	-3.453712	-0.062213	0.006754
C	0.169461	-1.652712	0.704751
C	0.768173	-1.437562	-1.585512
C	-4.297503	0.891916	0.841093
C	0.220124	-3.034648	0.596783
C	0.831506	-2.813505	-1.716634
C	0.940098	3.399700	1.466282
C	0.549882	-3.606896	-0.618438
C	1.874005	4.633546	0.084916
H	-2.191179	2.508021	-0.168173
H	-1.124955	2.048328	-2.721798
H	-0.378099	3.165578	-1.561750
H	-2.144788	-0.140210	-1.700069
H	-3.357723	1.117942	-1.791676
H	2.522440	0.928396	-0.080489
H	1.666177	0.774479	1.453413
H	-2.772317	-0.612875	0.657375
H	-4.103405	-0.811480	-0.451245
H	0.982924	-0.822517	-2.447283
H	-3.684353	1.582559	1.421105
H	-4.966366	1.486663	0.215566
H	-4.917257	0.344661	1.551244
H	0.004419	-3.653674	1.455839
H	1.095427	-3.260891	-2.664372
H	0.374219	2.983487	2.284843
H	2.215481	5.519668	-0.426949

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	1.732010
Cl2	C21	1.723609
O3	C9	1.420154
O3	C8	1.395368
O4	C10	1.412890
O4	C8	1.397118
N5	C12	1.435533
N5	C20	1.341982
N5	N6	1.336820
N6	C22	1.310243
N7	C22	1.350700
N7	C20	1.307639
C8	C12	1.538529
C8	C13	1.525704
C9	C10	1.523300
C9	C11	1.522507
C9	H23	1.092516
C10	H25	1.094549
C10	H24	1.091537
C11	C14	1.525457
C11	H27	1.095718
C11	H26	1.094498
C12	H29	1.089461
C12	H28	1.088756
C13	C15	1.393592
C13	C16	1.391927
C14	C17	1.522651
C14	H31	1.092367
C14	H30	1.091254
C15	C18	1.387073
C16	C19	1.383627
C16	H32	1.080300
C17	H34	1.091964
C17	H33	1.090575
C17	H35	1.089907
C18	C21	1.383102
C18	H36	1.080601
C19	C21	1.383769
C19	H37	1.080748
C20	H38	1.078654
C22	H39	1.078807

Total SCF energy

	Value	Units
Total Energy	-1817.01803388	Eh
Nuclear Repulsion	2202.67399293	Eh
Electronic Energy	-4019.69202681	Eh
One Electron Energy	-6870.41938955	Eh
Two Electron Energy	2850.72736274	Eh
Potential Energy	-3628.93386929	Eh
Kinetic Energy	1811.91583541	Eh
Virial Ratio	2.00281591
Dispersion correction	-0.023564465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.78433	19.08402	-0.70031
y	20.99141	-21.69696	-0.70555
z	-6.78377	6.26805	-0.51571
μ [Debye]			2.84658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01803388	Eh
Final Single Point Energy	-1817.04159835
Nuclear Repulsion	2202.67399293	Eh
Dispersion correction	-0.023564465	Eh

Report data

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