oxpoconazole_CONF87_gas

Title:	oxpoconazole_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435825
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF87_gas
Cl	-4.630054	1.801491	-2.913504
O	2.369615	1.435172	0.386699
O	2.800660	-2.734614	-0.910353
N	2.034872	-0.711983	-0.204607
N	1.525880	-2.681856	0.967215
N	-0.117353	-3.558748	2.149932
C	1.825418	0.254976	0.919252
C	2.470991	0.008041	-1.421093
C	2.113402	1.430333	-0.991474
C	0.332410	0.457363	1.227257
C	2.631947	-0.084234	2.161854
C	3.978606	-0.088481	-1.663108
C	1.681038	-0.416826	-2.649910
C	0.008642	1.761613	1.945739
C	2.190251	-2.051200	-0.127081
C	-1.492322	1.897565	2.224522
C	-2.314241	1.882952	0.965699
C	2.100622	-3.591144	1.821923
C	0.181093	-2.731112	1.197353
C	-2.283553	2.963994	0.088255
C	-3.084663	0.779846	0.614593
C	1.072884	-4.093698	2.557464
C	-2.991401	2.948508	-1.102000
C	-3.800054	0.744794	-0.573299
C	-3.746363	1.832281	-1.428347
H	2.741885	2.182037	-1.469469
H	1.063446	1.668614	-1.215034
H	-0.020158	-0.372014	1.842210
H	-0.237342	0.408090	0.295238
H	2.641590	0.776341	2.830183
H	3.665466	-0.314361	1.903404
H	2.210205	-0.922644	2.710691
H	4.539794	0.253217	-0.792891
H	4.250622	0.550110	-2.505407
H	4.288162	-1.102192	-1.899244
H	1.900602	0.257745	-3.479255
H	1.937704	-1.424306	-2.970103
H	0.607382	-0.375069	-2.461655
H	0.544196	1.818476	2.896739
H	0.344993	2.615156	1.354115
H	-1.667295	2.829002	2.768948
H	-1.817761	1.090297	2.885819
H	3.160196	-3.778549	1.829714
H	-0.521763	-2.166055	0.605660
H	-1.698057	3.841274	0.338175
H	-3.130869	-0.073958	1.280464
H	1.123931	-4.815216	3.356857
H	-2.961077	3.798428	-1.769879
H	-4.394664	-0.121262	-0.829434

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	1.728453
O2	C9	1.401795
O2	C7	1.404502
O3	C15	1.205475
N4	C15	1.350428
N4	C7	1.497311
N4	C8	1.479349
N5	C18	1.373921
N5	C15	1.427095
N5	C19	1.365226
N6	C19	1.296710
N6	C22	1.367084
C7	C11	1.519741
C7	C10	1.537823
C8	C9	1.528187
C8	C12	1.529964
C8	C13	1.521358
C9	H27	1.099620
C9	H26	1.090197
C10	C14	1.523847
C10	H28	1.091026
C10	H29	1.093483
C11	H31	1.089916
C11	H30	1.089654
C11	H32	1.087207
C12	H34	1.091448
C12	H33	1.090398
C12	H35	1.085908
C13	H37	1.087850
C13	H36	1.091360
C13	H38	1.090835
C14	C16	1.532676
C14	H40	1.091644
C14	H39	1.092910
C16	H41	1.092973
C16	C17	1.503463
C16	H42	1.093118
C17	C20	1.392660
C17	C21	1.390564
C18	H43	1.076048
C18	C22	1.360083
C19	H44	1.078609
C20	H45	1.083921
C20	C23	1.384917
C21	C24	1.387119
C21	H46	1.083744
C22	H47	1.078065
C23	H48	1.081363
C23	C25	1.386518
C24	H49	1.081304
C24	C25	1.384420

Total SCF energy

	Value	Units
Total Energy	-1513.49304021	Eh
Nuclear Repulsion	2443.87878769	Eh
Electronic Energy	-3957.37182790	Eh
One Electron Energy	-6924.38667563	Eh
Two Electron Energy	2967.01484773	Eh
Potential Energy	-3021.69018030	Eh
Kinetic Energy	1508.19714009	Eh
Virial Ratio	2.00351141
Dispersion correction	-0.029539919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96592	-23.25763	0.70829
y	3.78046	-2.31749	1.46298
z	10.61078	-10.29930	0.31148
μ [Debye]			4.20665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49304021	Eh
Final Single Point Energy	-1513.52258013
Nuclear Repulsion	2443.87878769	Eh
Dispersion correction	-0.029539919	Eh

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