triadimenol_RS_CONF25_octanol

Title:	triadimenol_RS_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205695
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF25_octanol
Cl	-5.435103	-0.480033	0.296270
O	2.910400	-0.275561	-1.462802
O	0.364550	-0.477748	-0.519771
N	1.197130	1.615343	0.073887
N	1.486988	2.151258	-1.116984
N	0.988219	3.754862	0.357085
C	3.058044	-1.724065	0.441977
C	2.701852	-0.314340	-0.079173
C	1.290151	0.180665	0.285602
C	2.845526	-1.785359	1.955872
C	2.256509	-2.840371	-0.230120
C	4.548248	-1.947317	0.157755
C	0.905950	2.587328	0.944184
C	-0.965016	-0.421556	-0.256193
C	1.347066	3.433195	-0.901210
C	-1.788166	-0.959848	-1.242571
C	-1.529082	0.095765	0.902848
C	-3.159505	-0.983124	-1.074682
C	-2.908103	0.076387	1.069382
C	-3.715816	-0.459619	0.084090
H	3.377278	0.381514	0.445426
H	1.111463	0.027247	1.353293
H	3.336303	-0.957272	2.473786
H	1.790379	-1.778230	2.237678
H	3.265265	-2.709618	2.357012
H	2.645585	-3.810959	0.085684
H	2.330041	-2.800690	-1.317060
H	1.199866	-2.820312	0.035604
H	4.768712	-1.951044	-0.909375
H	4.869743	-2.909369	0.561110
H	5.166567	-1.176110	0.623920
H	2.686574	0.608478	-1.786333
H	0.650592	2.400884	1.975871
H	1.510054	4.163130	-1.678454
H	-1.347472	-1.365703	-2.144165
H	-0.933671	0.508075	1.704841
H	-3.787474	-1.406048	-1.847175
H	-3.337266	0.483515	1.974652

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.732451
O2	C8	1.399795
O2	H32	0.967624
O3	C9	1.392433
O3	C14	1.356605
N4	C9	1.453195
N4	N5	1.337683
N4	C13	1.336771
N5	C15	1.307478
N6	C15	1.347422
N6	C13	1.309423
C7	C8	1.544602
C7	C12	1.533405
C7	C10	1.529967
C7	C11	1.529808
C8	C9	1.539802
C8	H21	1.102550
C9	H22	1.093357
C10	H23	1.093081
C10	H24	1.092154
C10	H25	1.091489
C11	H26	1.092316
C11	H27	1.090147
C11	H28	1.089728
C12	H31	1.092881
C12	H30	1.091604
C12	H29	1.089672
C13	H33	1.079049
C14	C16	1.392938
C14	C17	1.388945
C15	H34	1.078647
C16	C18	1.381774
C16	H35	1.082498
C17	C19	1.389175
C17	H36	1.080605
C18	C20	1.387909
C18	H37	1.081645
C19	C20	1.382209
C19	H38	1.081410

Solvation input


CPCM Dielectric	-0.02741508Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32907643	Eh
Nuclear Repulsion	1728.74569953	Eh
Electronic Energy	-3048.07477596	Eh
One Electron Energy	-5237.76108525	Eh
Two Electron Energy	2189.68630929	Eh
Potential Energy	-2634.27877499	Eh
Kinetic Energy	1314.94969855	Eh
Virial Ratio	2.00333045
Dispersion correction	-0.019819440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88700	-34.21305	0.67395
y	-13.51659	13.15714	-0.35946
z	5.33100	-3.87280	1.45820
μ [Debye]			4.18415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32907643	Eh
CPCM Dielectric	-0.02741508	Eh
Nuclear Repulsion	1728.74569953	Eh
Dispersion correction	-0.019819440	Eh

Report data

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