triadimefon_CONF6_water

Title:	triadimefon_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466996
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_CONF6_water
Cl	-5.389190	0.221447	-0.156220
O	0.358277	-0.536892	0.736618
O	3.462588	-0.118299	0.557258
N	1.395414	1.416078	-0.010730
N	1.406449	2.272094	-1.048342
N	1.835577	3.300319	0.823116
C	2.757961	-2.150923	-0.505400
C	2.590003	-0.724693	-0.009516
C	1.227556	-0.015785	-0.215416
C	1.993287	-2.389176	-1.807966
C	4.246286	-2.416082	-0.735738
C	2.243199	-3.105792	0.584139
C	-0.992243	-0.343430	0.504203
C	1.666988	2.023654	1.125235
C	-1.654228	0.684195	1.156329
C	-1.673232	-1.204800	-0.341235
C	1.673862	3.420775	-0.518992
C	-3.014739	0.860387	0.952345
C	-3.033163	-1.034027	-0.544182
C	-3.691266	0.001978	0.100908
H	0.869042	-0.128637	-1.241619
H	2.298276	-1.694636	-2.592257
H	2.204214	-3.398809	-2.161470
H	0.912647	-2.315369	-1.685878
H	4.832766	-2.310325	0.176126
H	4.663517	-1.748980	-1.491406
H	4.374495	-3.439017	-1.091326
H	1.171516	-3.015198	0.750630
H	2.755454	-2.943642	1.532924
H	2.442187	-4.130892	0.268388
H	1.722571	1.590230	2.110571
H	-1.124175	1.344144	1.830906
H	-1.153570	-2.014513	-0.836553
H	1.754302	4.352095	-1.052723
H	-3.534806	1.662126	1.458023
H	-3.568040	-1.706096	-1.200930
H	2.044770	4.041941	1.484107

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	1.731250
O2	C9	1.390528
O2	C13	1.383961
O3	C8	1.204305
N4	C14	1.316555
N4	C9	1.456126
N4	N5	1.345185
N5	C17	1.292745
N6	C14	1.322714
N6	H37	1.015221
N6	C17	1.357172
C7	C12	1.537482
C7	C11	1.529208
C7	C10	1.529107
C7	C8	1.519290
C8	C9	1.549583
C9	H21	1.092868
C10	H23	1.090328
C10	H22	1.091108
C10	H24	1.090016
C11	H26	1.090936
C11	H27	1.090539
C11	H25	1.089330
C12	H29	1.090363
C12	H30	1.090928
C12	H28	1.088316
C13	C16	1.385810
C13	C15	1.385462
C14	H31	1.077884
C15	C18	1.386955
C15	H32	1.082378
C16	C19	1.385555
C16	H33	1.082138
C17	H34	1.076428
C18	H35	1.081187
C18	C20	1.385460
C19	H36	1.081244
C19	C20	1.386559

Solvation input


CPCM Dielectric	-0.11952034Eh
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	-1318.55414952	Eh
Nuclear Repulsion	1705.44950816	Eh
Electronic Energy	-3024.00365768	Eh
One Electron Energy	-5169.02468623	Eh
Two Electron Energy	2145.02102855	Eh
Potential Energy	-2632.67108263	Eh
Kinetic Energy	1314.11693311	Eh
Virial Ratio	2.00337658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.08222	-25.23009	2.85213
y	-15.26700	18.98333	3.71633
z	-3.53307	4.45630	0.92323
μ [Debye]			12.13641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.55414952	Eh
Dispersion correction	-0.01939477	Eh
Final Single Point Energy	-1318.57354429	Eh
CPCM Dielectric	-0.11952034	Eh
Nuclear Repulsion	1705.44950816	Eh

Report data

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