oxpoconazole_CONF387_water

Title:	oxpoconazole_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211849
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_CONF387_water
Cl	-6.331657	2.001728	-1.645680
O	2.855754	1.663414	-0.049123
O	1.969289	-1.634995	2.276578
N	2.448952	-0.513653	0.362601
N	1.854459	-2.779344	0.317559
N	0.727316	-4.284548	-0.826903
C	2.571400	0.810768	1.035415
C	2.940160	-0.441018	-1.040646
C	3.624569	0.927032	-0.970248
C	1.270127	1.284873	1.675348
C	3.722285	0.837628	2.036607
C	3.964553	-1.507073	-1.401304
C	1.812622	-0.400354	-2.066532
C	0.040261	1.213694	0.782102
C	2.105872	-1.589975	1.069633
C	-1.183870	1.771934	1.492080
C	-2.450508	1.809950	0.676413
C	2.566695	-3.949260	0.414589
C	0.750569	-3.044996	-0.427363
C	-2.561453	1.233882	-0.585079
C	-3.576388	2.447112	1.200518
C	1.864433	-4.854846	-0.316791
C	-3.749211	1.286519	-1.304780
C	-4.768946	2.511129	0.500477
C	-4.844942	1.926217	-0.755168
H	4.666852	0.830309	-0.641637
H	3.619427	1.440749	-1.930931
H	1.438459	2.320823	1.984979
H	1.095703	0.725251	2.594769
H	3.525564	0.208039	2.899837
H	3.859882	1.858821	2.393498
H	4.660017	0.507589	1.587970
H	4.509639	-1.176445	-2.287121
H	3.514889	-2.466682	-1.648633
H	4.694319	-1.656532	-0.604749
H	2.230042	-0.158613	-3.044696
H	1.307603	-1.358299	-2.168689
H	1.068582	0.359036	-1.827073
H	0.215046	1.771566	-0.140860
H	-0.151414	0.175956	0.494556
H	-0.967736	2.786398	1.840512
H	-1.371930	1.187603	2.398535
H	3.495137	-4.016682	0.956145
H	-0.019955	-2.310796	-0.603265
H	-1.718118	0.730204	-1.039002
H	-3.522238	2.907776	2.179729
H	2.118444	-5.885570	-0.504312
H	-3.808153	0.831061	-2.283922
H	-5.625438	3.013408	0.929165

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	1.734657
O2	C7	1.408576
O2	C9	1.407766
O3	C15	1.215483
N4	C7	1.490558
N4	C8	1.488510
N4	C15	1.332692
N5	C15	1.429483
N5	C18	1.373098
N5	C19	1.357959
N6	C22	1.370580
N6	C19	1.302560
C7	C11	1.525662
C7	C10	1.525648
C8	C9	1.531317
C8	C13	1.524939
C8	C12	1.521817
C9	H26	1.097130
C9	H27	1.089423
C10	C14	1.521685
C10	H28	1.094257
C10	H29	1.090383
C11	H32	1.090661
C11	H31	1.090477
C11	H30	1.086392
C12	H33	1.091378
C12	H35	1.090594
C12	H34	1.088218
C13	H36	1.090634
C13	H38	1.089775
C13	H37	1.087722
C14	C16	1.521249
C14	H40	1.093765
C14	H39	1.092534
C16	C17	1.507027
C16	H42	1.094747
C16	H41	1.094192
C17	C21	1.395803
C17	C20	1.391232
C18	C22	1.359476
C18	H43	1.076956
C19	H44	1.078749
C20	C23	1.389787
C20	H45	1.082105
C21	C24	1.384323
C21	H46	1.083512
C22	H47	1.077997
C23	C25	1.382720
C23	H48	1.081497
C24	C25	1.387279
C24	H49	1.081497

Solvation input


CPCM Dielectric	-0.03751445Eh
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	-1513.51091218	Eh
Nuclear Repulsion	2383.71643667	Eh
Electronic Energy	-3897.22734885	Eh
One Electron Energy	-6804.21762937	Eh
Two Electron Energy	2906.99028053	Eh
Potential Energy	-3021.67182921	Eh
Kinetic Energy	1508.16091703	Eh
Virial Ratio	2.00354736
Dispersion correction	-0.028752625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.56298	-32.79245	2.77053
y	0.01419	1.42693	1.44111
z	3.62285	-4.00035	-0.37750
μ [Debye]			7.99562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51091218	Eh
Final Single Point Energy	-1513.5396648
CPCM Dielectric	-0.03751445	Eh
Nuclear Repulsion	2383.71643667	Eh
Dispersion correction	-0.028752625	Eh

Report data

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