triticonazole_E_CONF2_water

Title:	triticonazole_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205623
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_CONF2_water
O	1.290084	0.794429	-1.363200
N	0.720918	-1.918072	-0.444935
N	-0.269995	-1.594912	-1.285515
N	-1.019398	-2.986352	0.299146
C	3.517693	0.712181	-0.445458
C	2.063450	0.168731	-0.375498
C	4.105226	0.240281	0.888559
C	1.687448	0.431625	1.075599
C	2.958375	0.366138	1.898733
C	2.044753	-1.361956	-0.598030
C	3.479690	2.243209	-0.472713
C	4.315627	0.217520	-1.644161
C	0.499086	0.641741	1.642546
C	0.253514	-2.731452	0.498974
C	-1.290478	-2.252247	-0.793425
H	4.978672	0.828434	1.173380
H	4.443199	-0.795819	0.811147
H	3.058173	1.269341	2.503316
H	2.940069	-0.471204	2.599163
H	2.691601	-1.882622	0.105990
H	2.394257	-1.598466	-1.603111
H	4.492286	2.636401	-0.364724
H	3.079954	2.626151	-1.411551
H	2.879674	2.665894	0.336041
H	4.490944	-0.859043	-1.621822
H	3.821807	0.460646	-2.586875
H	5.297169	0.695314	-1.660473
H	0.467091	0.299355	-1.489958
H	0.869714	-3.125778	1.291593
H	-2.265070	-2.207640	-1.252712
C	-0.847727	0.728269	1.051040
C	-3.449448	0.823029	0.055853
C	-1.192101	1.615049	0.030703
C	-1.857318	-0.068404	1.593377
C	-3.150517	-0.037069	1.099655
C	-2.482168	1.660297	-0.475190
H	-0.451422	2.291224	-0.370311
H	-1.625454	-0.741024	2.409166
H	-3.911232	-0.677825	1.524365
H	-2.727700	2.352331	-1.269367
Cl	-5.062853	0.870173	-0.577800
H	0.501518	0.719464	2.728367

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	1.401837
O1	H28	0.968753
N2	C10	1.444037
N2	N3	1.338998
N2	C14	1.330796
N3	C15	1.309820
N4	C15	1.343914
N4	C14	1.313473
C5	C6	1.554045
C5	C7	1.532151
C5	C11	1.531742
C5	C12	1.522589
C6	C10	1.546891
C6	C8	1.521898
C7	C9	1.533479
C7	H17	1.092576
C7	H16	1.090851
C8	C9	1.515617
C8	C13	1.333335
C9	H19	1.091824
C9	H18	1.091447
C10	H21	1.090082
C10	H20	1.088646
C11	H24	1.092138
C11	H22	1.091610
C11	H23	1.089885
C12	H27	1.091777
C12	H26	1.091640
C12	H25	1.090973
C13	C31	1.473524
C13	H42	1.088602
C14	H29	1.078629
C15	H30	1.078315
C31	C34	1.395740
C31	C33	1.395012
C32	Cl41	1.734017
C32	C36	1.385155
C32	C35	1.385154
C33	C36	1.386452
C33	H37	1.080107
C34	C35	1.384596
C34	H38	1.082446
C35	H39	1.081496
C36	H40	1.081626

Solvation input


CPCM Dielectric	-0.02749891Eh
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	-1359.61068854	Eh
Nuclear Repulsion	2035.31739125	Eh
Electronic Energy	-3394.92807978	Eh
One Electron Energy	-5902.04653828	Eh
Two Electron Energy	2507.11845850	Eh
Potential Energy	-2714.61208217	Eh
Kinetic Energy	1355.00139364	Eh
Virial Ratio	2.00340169
Dispersion correction	-0.027195246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.21829	-37.56897	2.64932
y	3.13415	-3.67464	-0.54049
z	2.48762	-1.38895	1.09867
μ [Debye]			7.41845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61068854	Eh
Final Single Point Energy	-1359.63788378
CPCM Dielectric	-0.02749891	Eh
Nuclear Repulsion	2035.31739125	Eh
Dispersion correction	-0.027195246	Eh

Report data

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