triticonazole_E_CONF22_water

Title:	triticonazole_E_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432688
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF22_water
O	1.272510	0.831702	-1.356868
N	0.649646	-1.817605	-0.498548
N	0.328617	-2.580696	0.550089
N	-1.419497	-2.391866	-0.842884
C	3.565087	0.693958	-0.437313
C	2.077718	0.224908	-0.380510
C	4.111810	0.205802	0.906846
C	1.701854	0.484377	1.069335
C	2.965814	0.417149	1.901899
C	1.978091	-1.279854	-0.671636
C	3.605276	2.225475	-0.476916
C	4.347159	0.152765	-1.626305
C	0.509531	0.695013	1.628002
C	-0.404994	-1.704978	-1.308476
C	-0.917315	-2.892090	0.300776
H	5.018357	0.740758	1.193038
H	4.382795	-0.850996	0.846441
H	3.095732	1.345286	2.461912
H	2.914645	-0.383872	2.641204
H	2.637229	-1.853312	-0.024563
H	2.284593	-1.471179	-1.700431
H	3.006397	2.691401	0.309767
H	4.631349	2.570416	-0.342437
H	3.265206	2.624012	-1.435078
H	5.345498	0.593563	-1.649819
H	4.481015	-0.929143	-1.586815
H	3.862382	0.399320	-2.573270
H	1.258796	1.781814	-1.205633
H	-0.383688	-1.147674	-2.230269
H	-1.485275	-3.519343	0.970286
C	-0.842559	0.749664	1.043607
C	-3.461321	0.787200	0.089359
C	-1.232775	1.651274	0.054720
C	-1.818747	-0.092780	1.578043
C	-3.119779	-0.088767	1.104958
C	-2.530174	1.670411	-0.431135
H	-0.536732	2.385819	-0.323181
H	-1.555307	-0.777144	2.374339
H	-3.853341	-0.764289	1.523353
H	-2.810338	2.379956	-1.197916
Cl	-5.085006	0.801038	-0.520404
H	0.511881	0.779788	2.713365

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.403508
O1	H28	0.962171
N2	N3	1.336042
N2	C14	1.334516
N2	C10	1.443573
N3	C15	1.308232
N4	C14	1.310652
N4	C15	1.345500
C5	C11	1.532556
C5	C6	1.560609
C5	C12	1.522573
C5	C7	1.531002
C6	C10	1.535900
C6	C8	1.520082
C7	C9	1.532353
C7	H17	1.092659
C7	H16	1.090831
C8	C9	1.515017
C8	C13	1.333458
C9	H18	1.091756
C9	H19	1.091249
C10	H21	1.090398
C10	H20	1.087208
C11	H23	1.090823
C11	H24	1.092041
C11	H22	1.092984
C12	H27	1.092035
C12	H26	1.090872
C12	H25	1.091575
C13	H42	1.088671
C13	C31	1.473992
C14	H29	1.077378
C15	H30	1.079013
C31	C33	1.393939
C31	C34	1.395807
C32	C35	1.383984
C32	C36	1.384923
C32	Cl41	1.734461
C33	C36	1.385520
C33	H37	1.080204
C34	C35	1.384381
C34	H38	1.082517
C35	H39	1.081433
C36	H40	1.081619

Solvation input


CPCM Dielectric	-0.03046616Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60757821	Eh
Nuclear Repulsion	2030.51356364	Eh
Electronic Energy	-3390.12114185	Eh
One Electron Energy	-5892.74667706	Eh
Two Electron Energy	2502.62553520	Eh
Potential Energy	-2714.62141777	Eh
Kinetic Energy	1355.01383956	Eh
Virial Ratio	2.00339018
Dispersion correction	-0.026936911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.85885	-37.84211	3.01674
y	5.08275	-3.82153	1.26122
z	1.29674	-1.04007	0.25667
μ [Debye]			8.33666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60757821	Eh
Final Single Point Energy	-1359.63451512
CPCM Dielectric	-0.03046616	Eh
Nuclear Repulsion	2030.51356364	Eh
Dispersion correction	-0.026936911	Eh

Report data

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