propiconazole_RR_CONF60_gas

Title:	propiconazole_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207361
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_CONF60_gas
Cl	-0.854412	-0.815422	2.327114
Cl	2.026406	-4.206853	-0.597249
O	-1.875993	1.195623	0.418442
O	-0.592733	1.811443	-1.324110
N	1.634506	2.193180	0.555051
N	2.072320	3.083029	-0.340691
N	3.753654	1.761180	0.336438
C	-0.561171	1.229179	-0.053567
C	-2.757061	1.429750	-0.669753
C	-1.891589	2.306052	-1.564904
C	-3.219125	0.142934	-1.339987
C	0.247080	2.111871	0.916942
C	0.056920	-0.160059	-0.171200
C	-3.840787	-0.878211	-0.392444
C	-0.023733	-1.117524	0.837288
C	0.792952	-0.492711	-1.305218
C	-5.079838	-0.375768	0.335986
C	0.572077	-2.364091	0.710591
C	1.404483	-1.724737	-1.450652
C	2.651611	1.407989	0.943693
C	1.282894	-2.660142	-0.438115
C	3.345223	2.789474	-0.437461
H	-3.613658	1.980401	-0.273512
H	-2.115847	2.203121	-2.627730
H	-1.968219	3.365795	-1.295372
H	-2.380277	-0.318102	-1.870247
H	-3.950302	0.418979	-2.107871
H	0.170040	1.716863	1.929370
H	-0.167114	3.119890	0.916902
H	-3.095940	-1.205805	0.334573
H	-4.100816	-1.764315	-0.975950
H	0.896324	0.234666	-2.097004
H	-4.847072	0.430576	1.032661
H	-5.832722	-0.004853	-0.362972
H	-5.540676	-1.174271	0.917238
H	0.482180	-3.091214	1.504978
H	1.973366	-1.949982	-2.341353
H	2.539846	0.608882	1.661009
H	4.007372	3.341563	-1.085887

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	1.732303
Cl2	C21	1.723499
O3	C9	1.419600
O3	C8	1.397382
O4	C10	1.410548
O4	C8	1.397965
N5	C12	1.436150
N5	C20	1.342412
N5	N6	1.336363
N6	C22	1.309894
N7	C22	1.350231
N7	C20	1.306905
C8	C12	1.540877
C8	C13	1.525076
C9	C11	1.522699
C9	C10	1.522578
C9	H23	1.092695
C10	H25	1.096164
C10	H24	1.091094
C11	C14	1.525463
C11	H27	1.095658
C11	H26	1.094256
C12	H29	1.089798
C12	H28	1.089485
C13	C15	1.392944
C13	C16	1.392263
C14	C17	1.522599
C14	H31	1.092371
C14	H30	1.091178
C15	C18	1.387433
C16	C19	1.383116
C16	H32	1.080133
C17	H34	1.092225
C17	H33	1.090746
C17	H35	1.089877
C18	C21	1.382907
C18	H36	1.080666
C19	C21	1.383834
C19	H37	1.080607
C20	H38	1.079632
C22	H39	1.078749

Total SCF energy

	Value	Units
Total Energy	-1817.01528384	Eh
Nuclear Repulsion	2223.67435386	Eh
Electronic Energy	-4040.68963770	Eh
One Electron Energy	-6912.59553004	Eh
Two Electron Energy	2871.90589234	Eh
Potential Energy	-3628.93048277	Eh
Kinetic Energy	1811.91519893	Eh
Virial Ratio	2.00281475
Dispersion correction	-0.023986651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19410	25.59425	-1.59986
y	14.38917	-14.32472	0.06445
z	-8.60871	8.29645	-0.31226
μ [Debye]			4.14649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01528384	Eh
Final Single Point Energy	-1817.03927049
Nuclear Repulsion	2223.67435386	Eh
Dispersion correction	-0.023986651	Eh

Report data

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