oxpoconazole_CONF189_gas

Title:	oxpoconazole_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212367
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_CONF189_gas
Cl	-5.024536	0.976502	-2.332375
O	2.471287	1.550339	0.515688
O	1.865623	-2.181219	-1.766471
N	2.337759	-0.567522	-0.241896
N	0.872397	-2.344877	0.266587
N	-1.016659	-3.157690	1.057690
C	1.994956	0.297441	0.931490
C	3.250340	0.155858	-1.157188
C	3.619055	1.334838	-0.256695
C	0.491995	0.428219	1.174097
C	2.742332	-0.139428	2.192234
C	4.483504	-0.656609	-1.524637
C	2.524360	0.671893	-2.401059
C	0.089749	1.649829	1.995264
C	1.736565	-1.695914	-0.670590
C	-1.380871	1.570432	2.423030
C	-2.323887	1.422279	1.261550
C	1.182828	-2.966589	1.450351
C	-0.463150	-2.515783	0.072822
C	-2.843181	0.180582	0.907546
C	-2.661478	2.521628	0.477472
C	0.000382	-3.456597	1.917988
C	-3.671913	0.034163	-0.194796
C	-3.489152	2.394931	-0.626094
C	-3.990228	1.145720	-0.957022
H	4.496463	1.105641	0.363772
H	3.836479	2.239889	-0.824216
H	0.133947	-0.462635	1.692449
H	-0.022126	0.466721	0.210848
H	2.699560	0.655221	2.936555
H	3.792223	-0.352696	1.991665
H	2.298189	-1.026293	2.635854
H	4.960862	-1.069535	-0.634867
H	5.209680	-0.011671	-2.022928
H	4.247785	-1.473999	-2.201219
H	1.671640	1.294028	-2.126487
H	3.207654	1.285119	-2.990979
H	2.174389	-0.137300	-3.035546
H	0.700984	1.733801	2.897372
H	0.259110	2.561486	1.420145
H	-1.631958	2.468801	2.992442
H	-1.510521	0.727545	3.106997
H	2.191942	-3.049189	1.813243
H	-0.969457	-2.121246	-0.794750
H	-2.592958	-0.699059	1.489292
H	-2.273860	3.501270	0.732300
H	-0.167800	-4.023361	2.819701
H	-4.068095	-0.938427	-0.453033
H	-3.745778	3.259737	-1.222324

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	1.729168
O2	C7	1.403402
O2	C9	1.400138
O3	C15	1.205459
N4	C7	1.497501
N4	C8	1.481162
N4	C15	1.348511
N5	C15	1.430468
N5	C18	1.372658
N5	C19	1.360309
N6	C22	1.365222
N6	C19	1.299377
C7	C11	1.529347
C7	C10	1.528023
C8	C13	1.529887
C8	C9	1.528670
C8	C12	1.521780
C9	H26	1.098797
C9	H27	1.090170
C10	C14	1.525925
C10	H29	1.092544
C10	H28	1.091104
C11	H31	1.089946
C11	H30	1.089638
C11	H32	1.086550
C12	H34	1.091591
C12	H33	1.090903
C12	H35	1.086947
C13	H37	1.091303
C13	H36	1.090676
C13	H38	1.086208
C14	C16	1.533627
C14	H39	1.092913
C14	H40	1.091129
C16	C17	1.503418
C16	H42	1.093196
C16	H41	1.092859
C17	C21	1.391874
C17	C20	1.391688
C18	C22	1.362707
C18	H43	1.075558
C19	H44	1.079207
C20	C23	1.386864
C20	H45	1.083886
C21	C24	1.385263
C21	H46	1.083920
C22	H47	1.078236
C23	C25	1.384873
C23	H48	1.081470
C24	C25	1.386044
C24	H49	1.081312

Total SCF energy

	Value	Units
Total Energy	-1513.49214125	Eh
Nuclear Repulsion	2474.60296529	Eh
Electronic Energy	-3988.09510654	Eh
One Electron Energy	-6986.17746323	Eh
Two Electron Energy	2998.08235669	Eh
Potential Energy	-3021.68995835	Eh
Kinetic Energy	1508.19781710	Eh
Virial Ratio	2.00351036
Dispersion correction	-0.030535824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.37272	-30.42470	1.94802
y	5.73628	-4.55519	1.18109
z	12.80063	-11.78031	1.02032
μ [Debye]			6.34473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49214125	Eh
Final Single Point Energy	-1513.52267708
Nuclear Repulsion	2474.60296529	Eh
Dispersion correction	-0.030535824	Eh

Report data

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