oxpoconazole_CONF101_octanol

Title:	oxpoconazole_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435821
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_CONF101_octanol
Cl	-5.049544	-0.629894	1.843420
O	2.705021	1.617512	0.573641
O	2.834673	-2.203772	-1.636025
N	2.490207	-0.488171	-0.191458
N	0.694684	-1.746241	-1.050248
N	-1.248726	-2.181956	-1.986298
C	1.692003	0.679042	0.308760
C	3.935193	-0.268428	0.064030
C	3.831249	0.909971	1.028958
C	0.771548	1.274427	-0.752892
C	0.936585	0.355954	1.598169
C	4.600967	-1.459380	0.734880
C	4.686535	0.162368	-1.194786
C	0.282492	2.687998	-0.417863
C	2.098188	-1.490401	-0.987404
C	-1.119610	2.960562	-0.975077
C	-2.156116	2.099803	-0.307270
C	-0.126467	-2.203269	-0.046166
C	-0.029396	-1.783178	-2.201607
C	-2.732055	1.013170	-0.956600
C	-2.510570	2.331884	1.021367
C	-1.318111	-2.461683	-0.648477
C	-3.624661	0.171291	-0.307240
C	-3.400890	1.505827	1.687096
C	-3.948253	0.423773	1.013556
H	3.709912	0.573109	2.066232
H	4.702086	1.563950	0.987575
H	-0.090533	0.617639	-0.862481
H	1.285124	1.289336	-1.717791
H	1.523972	-0.260410	2.279120
H	-0.001064	-0.157783	1.400025
H	0.689048	1.280073	2.120414
H	4.744957	-2.295625	0.052785
H	4.020997	-1.806360	1.591567
H	5.586068	-1.160722	1.100926
H	5.719634	0.400350	-0.935592
H	4.710226	-0.619586	-1.949787
H	4.243259	1.054807	-1.639073
H	0.258563	2.856385	0.660802
H	0.978292	3.426559	-0.818987
H	-1.131363	2.791137	-2.054689
H	-1.359106	4.015997	-0.823343
H	0.212673	-2.343361	0.965349
H	0.387184	-1.478067	-3.149328
H	-2.477933	0.803400	-1.988445
H	-2.083613	3.172963	1.555395
H	-2.217739	-2.838087	-0.187327
H	-4.052284	-0.672747	-0.830754
H	-3.660583	1.703407	2.718706

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	1.735434
O2	C7	1.406092
O2	C9	1.405816
O3	C15	1.213267
N4	C15	1.338534
N4	C8	1.483761
N4	C7	1.499911
N5	C15	1.428015
N5	C19	1.360619
N5	C18	1.375262
N6	C19	1.300826
N6	C22	1.368513
C7	C11	1.528927
C7	C10	1.526049
C8	C12	1.520415
C8	C13	1.527978
C8	C9	1.526602
C9	H26	1.097331
C9	H27	1.089843
C10	H29	1.093166
C10	C14	1.532842
C10	H28	1.089295
C11	H32	1.089959
C11	H30	1.090240
C11	H31	1.087369
C12	H33	1.088711
C12	H34	1.091180
C12	H35	1.092525
C13	H37	1.087217
C13	H38	1.091023
C13	H36	1.091380
C14	C16	1.533189
C14	H39	1.091991
C14	H40	1.091105
C16	C17	1.503734
C16	H41	1.092888
C16	H42	1.092852
C17	C21	1.394552
C17	C20	1.390722
C18	H43	1.076013
C18	C22	1.359990
C19	H44	1.079262
C20	H45	1.083183
C20	C23	1.388227
C21	H46	1.083924
C21	C24	1.385004
C22	H47	1.078735
C23	H48	1.081355
C23	C25	1.383098
C24	H49	1.081988
C24	C25	1.387120

Solvation input


CPCM Dielectric	-0.02912251Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51830763	Eh
Nuclear Repulsion	2501.69537020	Eh
Electronic Energy	-4015.21367783	Eh
One Electron Energy	-7040.51771764	Eh
Two Electron Energy	3025.30403981	Eh
Potential Energy	-3021.66973277	Eh
Kinetic Energy	1508.15142514	Eh
Virial Ratio	2.00355858
Dispersion correction	-0.032374773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85435	-29.96763	1.88672
y	11.90807	-9.96255	1.94552
z	-1.27343	2.83406	1.56063
μ [Debye]			7.94909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51830763	Eh
Final Single Point Energy	-1513.5506824
CPCM Dielectric	-0.02912251	Eh
Nuclear Repulsion	2501.6953702	Eh
Dispersion correction	-0.032374773	Eh

Report data

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