triticonazole_Z_CONF7_water

Title:	triticonazole_Z_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467084
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF7_water
Cl	-5.946290	0.358687	0.195495
O	2.690666	0.053216	-1.620087
N	2.259990	-1.853684	0.445337
N	1.291438	-2.222009	1.303072
N	1.458967	-3.647315	-0.333084
C	3.007410	1.879575	0.055355
C	2.397439	0.495903	-0.318713
C	2.179697	2.257221	1.290243
C	0.915974	0.701477	-0.052456
C	0.751731	1.793315	0.973884
C	2.968234	-0.596465	0.602432
C	2.730780	2.873766	-1.075750
C	4.504052	1.853078	0.331994
C	-0.031514	-0.009862	-0.662756
C	-1.480432	0.111559	-0.444285
C	2.364410	-2.702948	-0.551434
C	-2.140255	1.339652	-0.468900
C	-2.239583	-1.041463	-0.237239
C	0.813293	-3.320045	0.812352
C	-3.509936	1.422431	-0.273287
C	-3.608018	-0.975471	-0.030065
C	-4.232845	0.262077	-0.048216
H	2.231972	3.326618	1.497471
H	2.563959	1.747545	2.176866
H	0.165727	2.619616	0.571333
H	0.218490	1.439014	1.858610
H	2.898081	-0.330185	1.653169
H	4.016132	-0.780494	0.367842
H	3.309780	2.642053	-1.971100
H	1.677819	2.914560	-1.363751
H	3.017290	3.877157	-0.757656
H	4.760682	1.256213	1.208333
H	5.063368	1.462034	-0.520320
H	4.866029	2.865529	0.519571
H	2.140350	0.536479	-2.248012
H	0.263299	-0.791189	-1.359063
H	3.063047	-2.667298	-1.370298
H	-1.589580	2.248608	-0.670070
H	-1.751851	-2.009235	-0.229173
H	0.022740	-3.908461	1.245736
H	-4.005111	2.383296	-0.309732
H	-4.176734	-1.879268	0.141492
H	1.294055	-4.456617	-0.921341

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.733385
O2	C7	1.405535
O2	H35	0.964718
N3	C11	1.451512
N3	C16	1.313661
N3	N4	1.345164
N4	C19	1.294261
N5	C16	1.326398
N5	H43	1.014008
N5	C19	1.355000
C6	C13	1.522225
C6	C12	1.531123
C6	C8	1.533843
C6	C7	1.557735
C7	C11	1.538695
C7	C9	1.519175
C8	H24	1.092487
C8	H23	1.090544
C8	C10	1.534398
C9	C10	1.507468
C9	C14	1.332743
C10	H26	1.092069
C10	H25	1.090056
C11	H28	1.089490
C11	H27	1.086220
C12	H30	1.092399
C12	H31	1.090901
C12	H29	1.091139
C13	H33	1.091874
C13	H34	1.091453
C13	H32	1.090906
C14	C15	1.470318
C14	H36	1.087304
C15	C17	1.394340
C15	C18	1.395936
C16	H37	1.076988
C17	H38	1.081625
C17	C20	1.386053
C18	C21	1.385601
C18	H39	1.083757
C19	H40	1.076582
C20	C22	1.385524
C20	H41	1.081567
C21	H42	1.081535
C21	C22	1.386457

Solvation input


CPCM Dielectric	-0.11996975Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.07455392	Eh
Nuclear Repulsion	1976.40807524	Eh
Electronic Energy	-3336.48262916	Eh
One Electron Energy	-5762.74716252	Eh
Two Electron Energy	2426.26453337	Eh
Potential Energy	-2715.36862256	Eh
Kinetic Energy	1355.29406864	Eh
Virial Ratio	2.00352727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.38744	-31.89005	4.49740
y	11.53579	-16.15346	-4.61767
z	-0.68216	-0.20814	-0.89030
μ [Debye]			16.53968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.07455392	Eh
Dispersion correction	-0.02492786	Eh
Final Single Point Energy	-1360.09948178	Eh
CPCM Dielectric	-0.11996975	Eh
Nuclear Repulsion	1976.40807524	Eh

Report data

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