oxpoconazole_CONF163_gas

Title:	oxpoconazole_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212390
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF163_gas
Cl	-5.468004	4.218888	1.244806
O	1.158005	1.205974	0.170374
O	1.453012	-2.592849	1.738656
N	1.823598	-0.942145	0.219541
N	2.613871	-3.129387	-0.130710
N	3.990077	-4.781563	-0.617460
C	0.942489	0.035410	0.919614
C	2.749208	-0.240884	-0.705145
C	2.496706	1.197119	-0.232667
C	-0.533682	-0.347758	0.846304
C	1.354689	0.277933	2.373901
C	4.215776	-0.606446	-0.512540
C	2.354324	-0.360602	-2.176685
C	-1.120154	-0.630909	-0.533994
C	1.917709	-2.202719	0.696249
C	-1.462209	0.586434	-1.404214
C	-2.456940	1.509924	-0.759303
C	2.316185	-3.521221	-1.414679
C	3.612963	-3.949450	0.303132
C	-2.048664	2.647431	-0.069226
C	-3.819717	1.230996	-0.810277
C	3.180776	-4.535615	-1.689543
C	-2.965816	3.483456	0.549337
C	-4.750908	2.054204	-0.198595
C	-4.315276	3.180657	0.480577
H	3.176163	1.465119	0.587857
H	2.631838	1.925831	-1.032212
H	-1.102600	0.446094	1.338384
H	-0.670065	-1.230159	1.472036
H	2.423350	0.472579	2.471632
H	1.113949	-0.567016	3.010899
H	0.819109	1.152434	2.743904
H	4.490138	-0.623950	0.543073
H	4.836199	0.147274	-1.001077
H	4.475603	-1.565683	-0.955887
H	1.298790	-0.137641	-2.329551
H	2.933975	0.350655	-2.767110
H	2.565717	-1.347434	-2.578582
H	-0.453598	-1.292280	-1.095291
H	-2.038135	-1.205531	-0.385014
H	-1.873910	0.219418	-2.348225
H	-0.559488	1.140546	-1.657056
H	1.501138	-3.095947	-1.972394
H	4.024781	-3.868545	1.296970
H	-0.993511	2.882740	-0.007837
H	-4.167052	0.354464	-1.345011
H	3.252866	-5.111738	-2.598087
H	-2.632506	4.365205	1.079184
H	-5.806294	1.825469	-0.253312

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	C25	1.729379
O2	C7	1.406424
O2	C9	1.398085
O3	C15	1.206133
N4	C7	1.490661
N4	C8	1.484441
N4	C15	1.350983
N5	C15	1.423803
N5	C18	1.375037
N5	C19	1.363417
N6	C22	1.365584
N6	C19	1.296964
C7	C11	1.530907
C7	C10	1.526851
C8	C9	1.534551
C8	C13	1.528298
C8	C12	1.523665
C9	H26	1.098520
C9	H27	1.090208
C10	C14	1.526220
C10	H28	1.093623
C10	H29	1.090308
C11	H30	1.090630
C11	H32	1.090184
C11	H31	1.085201
C12	H34	1.091644
C12	H33	1.090825
C12	H35	1.088211
C13	H37	1.091093
C13	H36	1.089602
C13	H38	1.086299
C14	C16	1.534995
C14	H39	1.093967
C14	H40	1.093195
C16	C17	1.502742
C16	H41	1.093323
C16	H42	1.088979
C17	C21	1.391963
C17	C20	1.391696
C18	C22	1.360905
C18	H43	1.075270
C19	H44	1.078820
C20	C23	1.386624
C20	H45	1.082814
C21	C24	1.385259
C21	H46	1.083924
C22	H47	1.078224
C23	C25	1.384723
C23	H48	1.081349
C24	C25	1.385621
C24	H49	1.081274

Total SCF energy

	Value	Units
Total Energy	-1513.49115931	Eh
Nuclear Repulsion	2412.55818148	Eh
Electronic Energy	-3926.04934080	Eh
One Electron Energy	-6861.67241459	Eh
Two Electron Energy	2935.62307379	Eh
Potential Energy	-3021.68883648	Eh
Kinetic Energy	1508.19767716	Eh
Virial Ratio	2.00350981
Dispersion correction	-0.030431277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.16475	-24.55379	0.61097
y	-8.69398	9.71621	1.02222
z	-9.37652	8.47722	-0.89930
μ [Debye]			3.79314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49115931	Eh
Final Single Point Energy	-1513.52159059
Nuclear Repulsion	2412.55818148	Eh
Dispersion correction	-0.030431277	Eh

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