triticonazole_E_CONF6_water

Title:	triticonazole_E_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432680
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_CONF6_water
O	1.156746	0.701174	-1.341301
N	0.790920	-2.054729	-0.440277
N	0.446938	-2.632389	0.712759
N	-1.219255	-2.814851	-0.778554
C	3.419981	0.747131	-0.483350
C	1.998896	0.124159	-0.377727
C	4.071825	0.272226	0.823593
C	1.656309	0.374383	1.077973
C	2.942333	0.253955	1.865373
C	2.064769	-1.401450	-0.625952
C	3.307934	2.274118	-0.472265
C	4.208281	0.320404	-1.714851
C	0.489191	0.648822	1.656064
C	-0.213502	-2.165985	-1.313394
C	-0.761177	-3.067059	0.461115
H	4.896233	0.924063	1.114809
H	4.499549	-0.724784	0.697226
H	3.028296	1.075139	2.577761
H	2.955396	-0.666928	2.452448
H	2.778414	-1.897666	0.028284
H	2.378117	-1.586113	-1.652800
H	2.855649	2.658339	-1.386245
H	2.719578	2.647670	0.368306
H	4.304106	2.712853	-0.391578
H	3.693994	0.588206	-2.639766
H	5.176545	0.824254	-1.726377
H	4.411951	-0.750744	-1.739012
H	0.234892	0.515476	-1.133848
H	-0.159071	-1.795666	-2.325159
H	-1.332651	-3.603279	1.202407
C	-0.853098	0.786879	1.054846
C	-3.440540	1.025880	0.048702
C	-1.185399	1.813388	0.168978
C	-1.863804	-0.089685	1.453581
C	-3.149928	0.017019	0.953779
C	-2.470109	1.932167	-0.343204
H	-0.441652	2.546532	-0.114022
H	-1.641466	-0.873017	2.166055
H	-3.914173	-0.680373	1.268288
H	-2.706665	2.731181	-1.032491
Cl	-5.046441	1.164014	-0.587489
H	0.498889	0.741512	2.740151

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	1.403794
O1	H28	0.962982
N2	N3	1.334731
N2	C14	1.335505
N2	C10	1.443586
N3	C15	1.308359
N4	C14	1.310961
N4	C15	1.345445
C5	C11	1.531132
C5	C12	1.523190
C5	C6	1.555228
C5	C7	1.535752
C6	C8	1.516259
C6	C10	1.547074
C7	H17	1.092220
C7	C9	1.536682
C7	H16	1.090572
C8	C9	1.512732
C8	C13	1.331041
C9	H19	1.092178
C9	H18	1.090518
C10	H20	1.087908
C10	H21	1.089360
C11	H24	1.091493
C11	H23	1.091908
C11	H22	1.089746
C12	H27	1.090607
C12	H25	1.091639
C12	H26	1.091574
C13	H42	1.088086
C13	C31	1.477248
C14	H29	1.078780
C15	H30	1.078716
C31	C33	1.396033
C31	C34	1.396023
C32	C35	1.386153
C32	C36	1.384443
C32	Cl41	1.732841
C33	C36	1.388135
C33	H37	1.082011
C34	C35	1.383945
C34	H38	1.081972
C35	H39	1.081361
C36	H40	1.081434

Solvation input


CPCM Dielectric	-0.02718640Eh
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	-1359.60808657	Eh
Nuclear Repulsion	2019.55290540	Eh
Electronic Energy	-3379.16099198	Eh
One Electron Energy	-5870.32257710	Eh
Two Electron Energy	2491.16158513	Eh
Potential Energy	-2714.60869473	Eh
Kinetic Energy	1355.00060816	Eh
Virial Ratio	2.00340035
Dispersion correction	-0.026538137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.06689	-36.86535	2.20154
y	3.50020	-3.13235	0.36785
z	1.10406	-0.74299	0.36107
μ [Debye]			5.74720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60808657	Eh
Final Single Point Energy	-1359.63462471
CPCM Dielectric	-0.0271864	Eh
Nuclear Repulsion	2019.5529054	Eh
Dispersion correction	-0.026538137	Eh

Report data

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