triticonazole_Z_CONF22_water

Title:	triticonazole_Z_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205559
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF22_water
Cl	5.884735	0.234166	-0.307139
O	-2.578451	0.259264	1.777481
N	-2.272289	-1.834299	-0.342811
N	-1.405177	-2.115232	-1.320666
N	-1.070274	-3.473051	0.432346
C	-3.019761	1.884821	-0.058813
C	-2.449065	0.516453	0.403527
C	-2.301782	2.085345	-1.404451
C	-0.995646	0.621316	0.016771
C	-0.925489	1.402955	-1.266282
C	-3.088285	-0.647218	-0.396237
C	-2.591057	2.977123	0.922006
C	-4.537801	1.906722	-0.194517
C	-0.004287	0.133833	0.763807
C	1.426727	0.162389	0.460512
C	-2.046106	-2.636779	0.697235
C	2.342774	0.199351	1.516452
C	1.934448	0.117240	-0.839920
C	-0.713789	-3.100436	-0.810690
C	3.708411	0.227392	1.292558
C	3.299196	0.139995	-1.081424
C	4.177633	0.202291	-0.011945
H	-2.213128	3.144137	-1.650156
H	-2.873501	1.629563	-2.215360
H	-0.104380	2.122057	-1.238531
H	-0.734416	0.750768	-2.121122
H	-3.215372	-0.401071	-1.447984
H	-4.077701	-0.878892	0.001094
H	-1.510520	3.000942	1.076643
H	-2.886354	3.953381	0.534311
H	-3.062106	2.860188	1.898558
H	-4.905842	1.193701	-0.933294
H	-5.034082	1.691585	0.755379
H	-4.873891	2.895630	-0.510581
H	-3.515222	0.234968	2.004300
H	-0.256359	-0.325192	1.714279
H	-2.623412	-2.598655	1.606515
H	1.981164	0.213837	2.537177
H	1.266935	0.036251	-1.685399
H	0.076634	-3.580023	-1.366399
H	4.396149	0.266032	2.126221
H	3.669203	0.099253	-2.096829

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	C22	1.732730
O2	C7	1.403794
O2	H35	0.964146
N3	C11	1.441480
N3	N4	1.336790
N3	C16	1.332977
N4	C19	1.307180
N5	C19	1.345757
N5	C16	1.312160
C6	C7	1.553024
C6	C8	1.538326
C6	C12	1.529352
C6	C13	1.524251
C7	C11	1.549953
C7	C9	1.507648
C8	C10	1.542378
C8	H24	1.091867
C8	H23	1.090537
C9	C10	1.504030
C9	C14	1.333602
C10	H26	1.092066
C10	H25	1.091832
C11	H28	1.091095
C11	H27	1.087617
C12	H29	1.091806
C12	H30	1.091140
C12	H31	1.090511
C13	H33	1.093106
C13	H34	1.091234
C13	H32	1.090708
C14	C15	1.463080
C14	H36	1.085192
C15	C17	1.398398
C15	C18	1.396761
C16	H37	1.077741
C17	C20	1.384153
C17	H38	1.082983
C18	C21	1.386138
C18	H39	1.080263
C19	H40	1.078696
C20	C22	1.386552
C20	H41	1.081421
C21	C22	1.385394
C21	H42	1.081486

Solvation input


CPCM Dielectric	-0.03484874Eh
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	-1359.61616853	Eh
Nuclear Repulsion	1966.29929739	Eh
Electronic Energy	-3325.91546592	Eh
One Electron Energy	-5764.20330667	Eh
Two Electron Energy	2438.28784075	Eh
Potential Energy	-2714.63320398	Eh
Kinetic Energy	1355.01703545	Eh
Virial Ratio	2.00339415
Dispersion correction	-0.024578994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.61025	33.56822	-3.04204
y	14.98719	-13.47880	1.50839
z	-0.48332	0.38701	-0.09631
μ [Debye]			8.63407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61616853	Eh
Final Single Point Energy	-1359.64074752
CPCM Dielectric	-0.03484874	Eh
Nuclear Repulsion	1966.29929739	Eh
Dispersion correction	-0.024578994	Eh

Report data

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