triticonazole_E_CONF21_water

Title:	triticonazole_E_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205621
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_E_CONF21_water
O	1.134129	0.714152	-1.326998
N	0.737408	-1.974010	-0.460860
N	0.484945	-2.709730	0.625103
N	-1.289006	-2.708241	-0.748227
C	3.462337	0.739228	-0.468037
C	2.011867	0.168133	-0.378867
C	4.082446	0.251042	0.846032
C	1.665372	0.400567	1.080342
C	2.947564	0.307313	1.878916
C	2.016248	-1.339252	-0.673455
C	3.398930	2.269531	-0.466796
C	4.240590	0.281235	-1.693521
C	0.488629	0.645489	1.653749
C	-0.330036	-1.974643	-1.259386
C	-0.737565	-3.121089	0.407148
H	4.940146	0.859205	1.136138
H	4.453795	-0.770083	0.733794
H	3.045109	1.172185	2.536845
H	2.947235	-0.572862	2.524881
H	2.737380	-1.865759	-0.052855
H	2.300168	-1.504375	-1.712974
H	2.819668	2.672680	0.367633
H	4.405987	2.680648	-0.383372
H	2.975258	2.666821	-1.391564
H	5.214726	0.772732	-1.723394
H	4.429767	-0.792949	-1.696205
H	3.720696	0.535576	-2.619347
H	1.015830	1.652006	-1.149219
H	-0.359007	-1.458593	-2.204865
H	-1.251103	-3.756222	1.112127
C	-0.856298	0.768969	1.056672
C	-3.452158	0.990759	0.068813
C	-1.218286	1.824812	0.222126
C	-1.843754	-0.145534	1.418924
C	-3.134566	-0.049728	0.925220
C	-2.504939	1.939469	-0.280655
H	-0.501427	2.599400	-0.019131
H	-1.602423	-0.955432	2.094913
H	-3.879422	-0.781019	1.207580
H	-2.762817	2.766301	-0.928243
Cl	-5.063744	1.119676	-0.560037
H	0.497220	0.733486	2.738742

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	1.402681
O1	H28	0.961858
N2	C10	1.443449
N2	N3	1.335791
N2	C14	1.333072
N3	C15	1.308148
N4	C15	1.345148
N4	C14	1.311134
C5	C6	1.561398
C5	C7	1.532853
C5	C11	1.531617
C5	C12	1.522250
C6	C10	1.535907
C6	C8	1.517687
C7	C9	1.535569
C7	H17	1.092334
C7	H16	1.090721
C8	C9	1.513418
C8	C13	1.331731
C9	H19	1.091778
C9	H18	1.091050
C10	H21	1.090172
C10	H20	1.087375
C11	H22	1.092861
C11	H24	1.092032
C11	H23	1.090936
C12	H27	1.091848
C12	H25	1.091514
C12	H26	1.090718
C13	C31	1.476678
C13	H42	1.088589
C14	H29	1.077533
C15	H30	1.078940
C31	C34	1.393776
C31	C33	1.393667
C32	Cl41	1.734728
C32	C36	1.385425
C32	C35	1.384525
C33	C36	1.386150
C33	H37	1.082626
C34	C35	1.385322
C34	H38	1.082191
C35	H39	1.081353
C36	H40	1.081445

Solvation input


CPCM Dielectric	-0.02991384Eh
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	-1359.60813181	Eh
Nuclear Repulsion	2020.03989954	Eh
Electronic Energy	-3379.64803135	Eh
One Electron Energy	-5871.67166772	Eh
Two Electron Energy	2492.02363637	Eh
Potential Energy	-2714.61714774	Eh
Kinetic Energy	1355.00901593	Eh
Virial Ratio	2.00339416
Dispersion correction	-0.026477277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.00305	-37.12761	2.87544
y	4.61011	-3.31259	1.29752
z	1.07802	-0.84514	0.23288
μ [Debye]			8.04026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60813181	Eh
Final Single Point Energy	-1359.63460909
CPCM Dielectric	-0.02991384	Eh
Nuclear Repulsion	2020.03989954	Eh
Dispersion correction	-0.026477277	Eh

Report data

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