oxpoconazole_CONF352_water

Title:	oxpoconazole_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211867
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_CONF352_water
Cl	-5.345632	4.517610	1.230559
O	1.793438	1.254814	0.711826
O	0.491557	-2.669793	0.634332
N	1.925659	-0.957386	0.229583
N	2.427139	-3.146144	-0.449901
N	4.078559	-4.575975	-0.715574
C	1.118790	0.044026	0.981710
C	3.076988	-0.306686	-0.447015
C	2.544072	1.123091	-0.472569
C	-0.343451	0.138448	0.528539
C	1.193431	-0.202974	2.480345
C	4.348511	-0.371539	0.394082
C	3.337426	-0.769459	-1.873064
C	-0.596590	0.258573	-0.968391
C	1.532202	-2.230858	0.185327
C	-2.084369	0.138981	-1.313647
C	-2.921555	1.219090	-0.688882
C	2.160538	-3.830549	-1.609552
C	3.584987	-3.645634	0.052068
C	-2.919708	2.509460	-1.215226
C	-3.690720	0.975166	0.445181
C	3.202177	-4.691110	-1.762079
C	-3.659111	3.527991	-0.634105
C	-4.437262	1.980656	1.043590
C	-4.413345	3.252323	0.496101
H	3.348451	1.858688	-0.464814
H	1.934770	1.296942	-1.366045
H	-0.751654	1.014473	1.039914
H	-0.893348	-0.716348	0.920618
H	2.227992	-0.248592	2.820365
H	0.698715	-1.131689	2.756471
H	0.693840	0.606760	3.013059
H	5.120926	0.241205	-0.071676
H	4.744943	-1.381890	0.467117
H	4.189637	0.004637	1.404742
H	3.923029	0.001142	-2.377244
H	3.916288	-1.688772	-1.931870
H	2.413108	-0.897036	-2.437691
H	-0.224559	1.213047	-1.348441
H	-0.065451	-0.523579	-1.517795
H	-2.449433	-0.840486	-0.995320
H	-2.192461	0.175518	-2.399910
H	1.292459	-3.629427	-2.214496
H	3.987288	-3.328927	1.000693
H	-2.334608	2.729161	-2.100327
H	-3.714732	-0.018818	0.874853
H	3.366983	-5.386008	-2.569554
H	-3.648478	4.521468	-1.061389
H	-5.029323	1.769038	1.923546

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	1.734802
O2	C7	1.412089
O2	C9	1.408401
O3	C15	1.215406
N4	C7	1.489818
N4	C8	1.485515
N4	C15	1.333603
N5	C15	1.429047
N5	C18	1.372690
N5	C19	1.357231
N6	C22	1.369845
N6	C19	1.303235
C7	C10	1.533763
C7	C11	1.520686
C8	C9	1.526078
C8	C12	1.525916
C8	C13	1.521710
C9	H27	1.095341
C9	H26	1.090041
C10	C14	1.522928
C10	H28	1.093414
C10	H29	1.089398
C11	H32	1.090433
C11	H30	1.089959
C11	H31	1.087888
C12	H33	1.090418
C12	H35	1.090038
C12	H34	1.087797
C13	H36	1.091309
C13	H38	1.090616
C13	H37	1.087969
C14	C16	1.531989
C14	H40	1.093488
C14	H39	1.092642
C16	C17	1.502613
C16	H41	1.092684
C16	H42	1.092239
C17	C20	1.393591
C17	C21	1.391838
C18	C22	1.359721
C18	H43	1.077018
C19	H44	1.077979
C20	C23	1.386299
C20	H45	1.083519
C21	C24	1.387958
C21	H46	1.083143
C22	H47	1.077989
C23	C25	1.386444
C23	H48	1.081518
C24	C25	1.384721
C24	H49	1.081499

Solvation input


CPCM Dielectric	-0.03782484Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51048627	Eh
Nuclear Repulsion	2387.10989817	Eh
Electronic Energy	-3900.62038444	Eh
One Electron Energy	-6811.01081777	Eh
Two Electron Energy	2910.39043333	Eh
Potential Energy	-3021.67778930	Eh
Kinetic Energy	1508.16730303	Eh
Virial Ratio	2.00354283
Dispersion correction	-0.029259326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.64065	-25.68842	0.95223
y	-10.27942	11.60789	1.32847
z	-7.43896	6.14603	-1.29294
μ [Debye]			5.29724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51048627	Eh
Final Single Point Energy	-1513.5397456
CPCM Dielectric	-0.03782484	Eh
Nuclear Repulsion	2387.10989817	Eh
Dispersion correction	-0.029259326	Eh

Report data

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