triadimefon_CONF25_water

Title:	triadimefon_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465958
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF25_water
Cl	-5.477549	0.174808	0.060997
O	0.333927	0.244646	-0.709635
O	3.413483	0.127326	-0.675098
N	1.531184	-1.529464	0.227173
N	1.805096	-2.218358	-0.885267
N	1.947802	-3.598789	0.793827
C	2.639686	2.141757	0.389428
C	2.544859	0.696758	-0.066086
C	1.255369	-0.094150	0.262719
C	1.748364	3.017155	-0.505970
C	2.187211	2.272261	1.848145
C	4.089938	2.604607	0.260549
C	-1.014010	0.187248	-0.449587
C	1.627653	-2.394298	1.228711
C	-1.814809	0.884815	-1.344418
C	-1.582260	-0.513657	0.603323
C	2.046931	-3.460617	-0.520802
C	-3.189564	0.881634	-1.192086
C	-2.962458	-0.511345	0.757740
C	-3.756319	0.182705	-0.136691
H	0.917902	0.102549	1.283419
H	1.913247	4.061705	-0.237695
H	1.997829	2.901763	-1.561474
H	0.686660	2.811808	-0.375829
H	2.386458	3.288289	2.189810
H	2.727568	1.589928	2.506528
H	1.117957	2.098414	1.973573
H	4.442299	2.578144	-0.770435
H	4.765453	2.002622	0.869736
H	4.164999	3.636041	0.605936
H	1.457587	-2.104508	2.254013
H	-1.365003	1.431557	-2.162931
H	-0.998347	-1.078566	1.317135
H	2.287192	-4.231600	-1.234694
H	-3.806636	1.428094	-1.891958
H	-3.402378	-1.060147	1.578944
H	1.802937	-1.793788	-1.809417

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	C20	1.732563
O2	C13	1.373992
O2	C9	1.381778
O3	C8	1.204017
N4	C14	1.326771
N4	C9	1.462007
N4	N5	1.336834
N5	C17	1.317014
N5	H37	1.017014
N6	C14	1.320007
N6	C17	1.325582
C7	C12	1.527767
C7	C11	1.532847
C7	C10	1.537047
C7	C8	1.518060
C8	C9	1.548042
C9	H21	1.092887
C10	H23	1.090705
C10	H22	1.090982
C10	H24	1.089183
C11	H25	1.090297
C11	H26	1.091344
C11	H27	1.090532
C12	H30	1.090313
C12	H28	1.089856
C12	H29	1.090787
C13	C15	1.388741
C13	C16	1.386649
C14	H31	1.078955
C15	H32	1.082227
C15	C18	1.383173
C16	C19	1.388811
C16	H33	1.081482
C17	H34	1.077860
C18	C20	1.386929
C18	H35	1.081303
C19	C20	1.382725
C19	H36	1.081244

Solvation input


CPCM Dielectric	-0.12495351Eh
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	-1318.54262723	Eh
Nuclear Repulsion	1699.69145886	Eh
Electronic Energy	-3018.23408609	Eh
One Electron Energy	-5155.67518189	Eh
Two Electron Energy	2137.44109580	Eh
Potential Energy	-2632.63124358	Eh
Kinetic Energy	1314.08861635	Eh
Virial Ratio	2.00338943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.88369	-24.16792	2.71577
y	16.40757	-18.02806	-1.62049
z	4.14712	-3.98041	0.16670
μ [Debye]			8.04958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54262723	Eh
Dispersion correction	-0.01913262	Eh
Final Single Point Energy	-1318.56175986	Eh
CPCM Dielectric	-0.12495351	Eh
Nuclear Repulsion	1699.69145886	Eh

Report data

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