oxpoconazole_CONF53_gas

Title:	oxpoconazole_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212257
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_CONF53_gas
Cl	-4.440325	1.374616	-2.635647
O	1.636210	1.405403	-0.640236
O	1.899974	-1.278624	2.475221
N	1.697131	-0.634436	0.306566
N	1.826657	-2.907977	0.901026
N	1.272906	-5.041552	0.946384
C	1.798607	0.819770	0.625002
C	1.163928	-0.821541	-1.067115
C	0.711776	0.619538	-1.337840
C	0.666171	1.265231	1.566529
C	3.173360	1.203101	1.138455
C	2.248766	-1.199388	-2.074608
C	-0.025938	-1.767363	-1.160992
C	0.491218	2.782562	1.644670
C	1.809978	-1.538246	1.299808
C	-0.961706	3.180908	1.936201
C	-1.884838	2.765805	0.824053
C	2.763039	-3.570646	0.144897
C	0.972748	-3.855607	1.379133
C	-1.829955	3.403656	-0.413136
C	-2.764368	1.697708	0.965703
C	2.395483	-4.881138	0.186433
C	-2.612955	2.988229	-1.476864
C	-3.554094	1.262728	-0.089153
C	-3.469443	1.910505	-1.309555
H	0.757849	0.875300	-2.396984
H	-0.318382	0.786664	-0.993755
H	0.839636	0.858681	2.560895
H	-0.262931	0.807638	1.216330
H	3.358266	0.784423	2.124501
H	3.250592	2.288207	1.211905
H	3.948711	0.856454	0.455411
H	2.597996	-2.219285	-1.937283
H	3.100914	-0.522608	-2.011081
H	1.845366	-1.136636	-3.086484
H	0.256126	-2.817340	-1.117201
H	-0.759925	-1.566547	-0.379402
H	-0.523609	-1.610655	-2.119864
H	1.134896	3.198297	2.423636
H	0.797930	3.254232	0.709110
H	-1.014231	4.263530	2.076849
H	-1.288888	2.732479	2.877766
H	3.611870	-3.072911	-0.288696
H	0.144917	-3.603726	2.023567
H	-1.157016	4.241169	-0.554519
H	-2.834623	1.186231	1.918359
H	2.888806	-5.718896	-0.279862
H	-2.558601	3.496771	-2.429626
H	-4.229447	0.428083	0.039759

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	1.728673
O2	C7	1.403626
O2	C9	1.399576
O3	C15	1.207103
N4	C7	1.492117
N4	C8	1.485366
N4	C15	1.347641
N5	C15	1.426698
N5	C18	1.373926
N5	C19	1.362259
N6	C22	1.365078
N6	C19	1.297626
C7	C10	1.538610
C7	C11	1.516747
C8	C9	1.534419
C8	C12	1.527967
C8	C13	1.522883
C9	H27	1.098886
C9	H26	1.090561
C10	C14	1.529382
C10	H29	1.093280
C10	H28	1.088180
C11	H31	1.090328
C11	H32	1.089900
C11	H30	1.087092
C12	H35	1.091129
C12	H34	1.090056
C12	H33	1.086743
C13	H38	1.091636
C13	H37	1.090847
C13	H36	1.088085
C14	C16	1.534489
C14	H39	1.092678
C14	H40	1.091704
C16	C17	1.503781
C16	H42	1.093015
C16	H41	1.092983
C17	C20	1.393019
C17	C21	1.390852
C18	C22	1.361695
C18	H43	1.075294
C19	H44	1.078908
C20	C23	1.384625
C20	H45	1.083635
C21	C24	1.387658
C21	H46	1.083558
C22	H47	1.078256
C23	C25	1.386742
C23	H48	1.081353
C24	C25	1.384255
C24	H49	1.081366

Total SCF energy

	Value	Units
Total Energy	-1513.49211345	Eh
Nuclear Repulsion	2469.98955578	Eh
Electronic Energy	-3983.48166924	Eh
One Electron Energy	-6976.63421076	Eh
Two Electron Energy	2993.15254152	Eh
Potential Energy	-3021.68694684	Eh
Kinetic Energy	1508.19483339	Eh
Virial Ratio	2.00351233
Dispersion correction	-0.030911239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.18662	-18.92432	0.26229
y	4.61786	-3.16008	1.45778
z	5.40230	-6.11341	-0.71111
μ [Debye]			4.17629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49211345	Eh
Final Single Point Energy	-1513.52302469
Nuclear Repulsion	2469.98955578	Eh
Dispersion correction	-0.030911239	Eh

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