oxpoconazole_CONF77_gas

Title:	oxpoconazole_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212232
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_CONF77_gas
Cl	-5.630377	0.175948	0.996640
O	3.165493	1.685965	0.422382
O	0.364814	-1.130821	1.546645
N	2.066187	-0.271470	0.302398
N	1.049116	-2.305219	-0.269823
N	0.545216	-3.456251	-2.083637
C	2.038651	1.055754	0.976502
C	3.376489	-0.492577	-0.359515
C	4.137218	0.698480	0.242524
C	0.798372	1.861202	0.602913
C	2.189443	0.966462	2.496435
C	4.047690	-1.801414	0.036643
C	3.338237	-0.345244	-1.879831
C	0.568144	2.041724	-0.890081
C	1.130610	-1.194551	0.618423
C	-0.698557	2.846269	-1.194791
C	-1.948238	2.200925	-0.662462
C	0.949256	-3.620009	0.116081
C	0.767620	-2.272139	-1.605391
C	-2.652621	2.754360	0.400030
C	-2.413878	1.004061	-1.201090
C	0.667898	-4.309081	-1.022163
C	-3.784592	2.141525	0.916142
C	-3.540275	0.375232	-0.698904
C	-4.221723	0.951001	0.362130
H	4.616921	0.414897	1.189557
H	4.910900	1.078245	-0.425315
H	0.895672	2.842537	1.078485
H	-0.071347	1.389669	1.063393
H	3.009051	0.309413	2.789771
H	1.285532	0.598747	2.971335
H	2.403403	1.963415	2.882482
H	3.599041	-2.668948	-0.443492
H	4.023624	-1.951879	1.116895
H	5.095105	-1.773174	-0.269192
H	2.865485	-1.194148	-2.367528
H	2.821101	0.565801	-2.180027
H	4.358019	-0.291140	-2.264101
H	1.423210	2.546070	-1.344583
H	0.489248	1.064884	-1.376050
H	-0.782235	2.973341	-2.277514
H	-0.599585	3.852275	-0.778508
H	1.092473	-3.929240	1.136661
H	0.701324	-1.345342	-2.152600
H	-2.313479	3.684726	0.839611
H	-1.890373	0.547746	-2.033415
H	0.543736	-5.373892	-1.135734
H	-4.319820	2.586286	1.743653
H	-3.885556	-0.555189	-1.127792

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	1.728472
O2	C7	1.404987
O2	C9	1.397042
O3	C15	1.205032
N4	C7	1.488858
N4	C8	1.484557
N4	C15	1.351760
N5	C15	1.424502
N5	C18	1.373887
N5	C19	1.365312
N6	C22	1.367149
N6	C19	1.296265
C7	C11	1.530002
C7	C10	1.525322
C8	C9	1.536156
C8	C13	1.527917
C8	C12	1.523321
C9	H26	1.098820
C9	H27	1.090328
C10	C14	1.521389
C10	H28	1.094831
C10	H29	1.091236
C11	H30	1.090650
C11	H32	1.090287
C11	H31	1.085265
C12	H35	1.091518
C12	H34	1.090946
C12	H33	1.088316
C13	H38	1.091121
C13	H37	1.089748
C13	H36	1.087189
C14	C16	1.531232
C14	H40	1.093895
C14	H39	1.091822
C16	C17	1.503844
C16	H41	1.093361
C16	H42	1.093222
C17	C21	1.392632
C17	C20	1.389725
C18	C22	1.359993
C18	H43	1.075973
C19	H44	1.078325
C20	C23	1.386830
C20	H45	1.083434
C21	C24	1.384336
C21	H46	1.083995
C22	H47	1.078025
C23	C25	1.383965
C23	H48	1.081229
C24	C25	1.386245
C24	H49	1.081132

Total SCF energy

	Value	Units
Total Energy	-1513.49240586	Eh
Nuclear Repulsion	2463.49193546	Eh
Electronic Energy	-3976.98434132	Eh
One Electron Energy	-6964.02778433	Eh
Two Electron Energy	2987.04344300	Eh
Potential Energy	-3021.69324111	Eh
Kinetic Energy	1508.20083525	Eh
Virial Ratio	2.00350853
Dispersion correction	-0.030240452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28142	-34.24680	2.03462
y	6.83112	-6.00450	0.82662
z	-4.57730	4.69922	0.12191
μ [Debye]			5.59072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49240586	Eh
Final Single Point Energy	-1513.52264631
Nuclear Repulsion	2463.49193546	Eh
Dispersion correction	-0.030240452	Eh

Report data

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