triticonazole_E_CONF34_water

Title:	triticonazole_E_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205616
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF34_water
O	1.061774	0.593343	-1.362572
N	1.091520	-2.272874	-0.768056
N	0.815839	-2.913148	0.369320
N	-0.706068	-3.417463	-1.199497
C	3.311285	0.826488	-0.336928
C	1.952752	0.050595	-0.426006
C	3.933258	0.251411	0.944914
C	1.508952	0.088366	1.020695
C	2.748088	-0.101197	1.861519
C	2.224138	-1.389694	-0.891131
C	3.031124	2.320161	-0.150657
C	4.208550	0.650129	-1.554768
C	0.340084	0.410611	1.583881
C	0.175727	-2.578199	-1.688985
C	-0.266782	-3.581102	0.063255
H	4.615091	0.965627	1.407989
H	4.526951	-0.636584	0.718926
H	2.708191	0.526620	2.751999
H	2.815605	-1.133473	2.213816
H	3.046109	-1.836964	-0.336361
H	2.511160	-1.381177	-1.942322
H	2.387052	2.527889	0.706422
H	3.969241	2.852060	0.014462
H	2.569195	2.765522	-1.034316
H	5.121005	1.236021	-1.429204
H	4.518083	-0.384029	-1.709702
H	3.722128	0.998429	-2.467990
H	0.742480	1.444295	-1.043076
H	0.197439	-2.185008	-2.693054
H	-0.753580	-4.226307	0.777661
C	-0.996853	0.704184	1.053372
C	-3.594840	1.358049	0.252759
C	-1.575453	0.111391	-0.070421
C	-1.778780	1.611539	1.778594
C	-3.062274	1.949436	1.387627
C	-2.860753	0.435858	-0.475253
H	-1.031316	-0.622192	-0.642081
H	-1.370126	2.069538	2.671112
H	-3.638715	2.658973	1.965578
H	-3.287021	-0.037673	-1.349239
Cl	-5.202651	1.762108	-0.248839
H	0.384395	0.526157	2.664470

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	1.401989
O1	H28	0.963403
N2	C10	1.441519
N2	C14	1.334170
N2	N3	1.334007
N3	C15	1.308398
N4	C15	1.346957
N4	C14	1.312069
C5	C6	1.567022
C5	C7	1.536451
C5	C11	1.531093
C5	C12	1.522932
C6	C10	1.537668
C6	C8	1.513714
C7	C9	1.539196
C7	H17	1.091823
C7	H16	1.090614
C8	C9	1.509429
C8	C13	1.336889
C9	H19	1.092825
C9	H18	1.090275
C10	H21	1.089705
C10	H20	1.087868
C11	H24	1.092052
C11	H22	1.092046
C11	H23	1.090983
C12	H27	1.091739
C12	H25	1.091609
C12	H26	1.090549
C13	C31	1.468000
C13	H42	1.087652
C14	H29	1.078529
C15	H30	1.078720
C31	C34	1.400232
C31	C33	1.396099
C32	Cl41	1.732028
C32	C35	1.386106
C32	C36	1.385396
C33	C36	1.386061
C33	H37	1.077508
C34	C35	1.383614
C34	H38	1.083213
C35	H39	1.081552
C36	H40	1.081567

Solvation input


CPCM Dielectric	-0.02981764Eh
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	-1359.60977737	Eh
Nuclear Repulsion	1984.49297518	Eh
Electronic Energy	-3344.10275255	Eh
One Electron Energy	-5800.28609747	Eh
Two Electron Energy	2456.18334492	Eh
Potential Energy	-2714.59972656	Eh
Kinetic Energy	1354.98994919	Eh
Virial Ratio	2.00340949
Dispersion correction	-0.024917203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.94277	-36.24729	2.69548
y	3.61517	-2.29858	1.31659
z	1.44437	-1.13592	0.30845
μ [Debye]			7.66518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60977737	Eh
CPCM Dielectric	-0.02981764	Eh
Nuclear Repulsion	1984.49297518	Eh
Dispersion correction	-0.024917203	Eh

Report data

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