triadimefon_CONF19_water

Title:	triadimefon_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466985
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_CONF19_water
Cl	-5.324068	-0.745373	0.346181
O	0.254284	0.708468	-0.716498
O	3.144366	0.572371	-1.214290
N	1.394749	-1.201369	0.004382
N	1.740596	-1.837334	-1.123379
N	1.120367	-3.350564	0.318370
C	2.886056	2.236841	0.505582
C	2.515843	1.001895	-0.279250
C	1.243123	0.243127	0.143879
C	3.491969	1.740783	1.829797
C	3.921988	3.049222	-0.263862
C	1.656240	3.103968	0.793848
C	-1.047273	0.350744	-0.418468
C	1.002300	-2.149410	0.849811
C	-1.769902	-0.304403	-1.401504
C	-1.626208	0.671179	0.799777
C	1.579548	-3.125182	-0.905235
C	-3.095988	-0.636428	-1.171067
C	-2.947581	0.327248	1.037082
C	-3.671473	-0.323226	0.049869
H	1.010089	0.385317	1.201194
H	4.386500	1.140677	1.660573
H	3.775499	2.606569	2.429540
H	2.789868	1.150517	2.420200
H	4.194845	3.927936	0.321136
H	3.530933	3.398312	-1.220460
H	4.834945	2.484790	-0.452425
H	1.167760	3.435057	-0.122792
H	1.979091	3.992913	1.336544
H	0.915876	2.604092	1.419553
H	0.644285	-1.917650	1.840954
H	-1.307176	-0.548473	-2.348765
H	-1.069734	1.196622	1.565520
H	1.810849	-3.868382	-1.650858
H	-3.665017	-1.143048	-1.938218
H	-3.403953	0.575929	1.985111
H	2.119250	-1.346852	-1.929719

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	1.731207
O2	C9	1.390897
O2	C13	1.382331
O3	C8	1.205749
N4	C9	1.459116
N4	N5	1.340114
N4	C14	1.329492
N5	C17	1.316083
N5	H37	1.016925
N6	C14	1.318765
N6	C17	1.326218
C7	C10	1.538424
C7	C12	1.532140
C7	C11	1.524848
C7	C8	1.509341
C8	C9	1.540968
C9	H21	1.091988
C10	H23	1.090718
C10	H24	1.090842
C10	H22	1.090390
C11	H25	1.090327
C11	H26	1.090811
C11	H27	1.089784
C12	H29	1.090401
C12	H28	1.090166
C12	H30	1.090652
C13	C16	1.386350
C13	C15	1.384836
C14	H31	1.079005
C15	H32	1.082122
C15	C18	1.386307
C16	C19	1.385868
C16	H33	1.082643
C17	H34	1.077868
C18	C20	1.385627
C18	H35	1.081193
C19	H36	1.081146
C19	C20	1.386263

Solvation input


CPCM Dielectric	-0.12115624Eh
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	-1318.54436131	Eh
Nuclear Repulsion	1712.19502214	Eh
Electronic Energy	-3030.73938345	Eh
One Electron Energy	-5180.67600554	Eh
Two Electron Energy	2149.93662210	Eh
Potential Energy	-2632.65541757	Eh
Kinetic Energy	1314.11105626	Eh
Virial Ratio	2.00337362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.52503	-26.46385	3.06118
y	18.08551	-19.22848	-1.14297
z	5.83541	-5.49435	0.34106
μ [Debye]			8.35070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54436131	Eh
Dispersion correction	-0.01948235	Eh
Final Single Point Energy	-1318.56384366	Eh
CPCM Dielectric	-0.12115624	Eh
Nuclear Repulsion	1712.19502214	Eh

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