triadimefon_CONF30_octanol

Title:	triadimefon_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466977
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_CONF30_octanol
Cl	5.368357	0.604857	-0.357740
O	-0.370808	-0.473094	-0.863542
O	-3.335060	-0.168026	-0.717887
N	-1.301506	1.179537	0.488125
N	-1.680247	2.072353	-0.433811
N	-1.204804	3.169725	1.382143
C	-2.826622	-2.293373	0.289704
C	-2.554818	-0.865665	-0.124882
C	-1.180385	-0.256524	0.239296
C	-4.101783	-2.787272	-0.385019
C	-1.653728	-3.205772	-0.082207
C	-3.018119	-2.293738	1.815037
C	0.978065	-0.221474	-0.700817
C	-1.009044	1.880482	1.577900
C	1.734395	-0.924017	0.224147
C	1.559446	0.729971	-1.521296
C	-1.614073	3.263190	0.126067
C	3.090988	-0.664513	0.334258
C	2.918945	0.982694	-1.420781
C	3.672930	0.287029	-0.489479
H	-0.779667	-0.664954	1.170530
H	-4.022393	-2.766972	-1.472360
H	-4.287847	-3.820174	-0.088828
H	-4.974731	-2.201922	-0.096847
H	-1.461656	-3.207772	-1.155066
H	-1.901000	-4.226817	0.210148
H	-0.728344	-2.945291	0.432777
H	-3.835766	-1.640766	2.120989
H	-2.119731	-1.991266	2.354432
H	-3.261744	-3.306661	2.138324
H	-0.661311	1.411454	2.485537
H	1.285991	-1.681458	0.855361
H	0.961110	1.267853	-2.245435
H	-1.871765	4.167341	-0.402708
H	3.685213	-1.211197	1.053739
H	3.377907	1.721243	-2.063746
H	-1.967679	1.804708	-1.371350

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	1.729983
O2	C13	1.381756
O2	C9	1.385124
O3	C8	1.202968
N4	C14	1.328333
N4	C9	1.462483
N4	N5	1.338107
N5	H37	1.016479
N5	C17	1.317549
N6	C14	1.318632
N6	C17	1.324373
C7	C11	1.531819
C7	C12	1.537307
C7	C10	1.524868
C7	C8	1.511327
C8	C9	1.546850
C9	H21	1.092972
C10	H24	1.089824
C10	H22	1.090424
C10	H23	1.090521
C11	H26	1.090481
C11	H25	1.089918
C11	H27	1.090594
C12	H30	1.090816
C12	H29	1.090659
C12	H28	1.090195
C13	C15	1.386059
C13	C16	1.384354
C14	H31	1.079218
C15	C18	1.385573
C15	H32	1.083150
C16	C19	1.386438
C16	H33	1.082451
C17	H34	1.078655
C18	C20	1.386590
C18	H35	1.081490
C19	C20	1.385556
C19	H36	1.081436

Solvation input


CPCM Dielectric	-0.10841713Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1318.54622240	Eh
Nuclear Repulsion	1710.15419043	Eh
Electronic Energy	-3028.70041283	Eh
One Electron Energy	-5176.73306697	Eh
Two Electron Energy	2148.03265414	Eh
Potential Energy	-2632.67025235	Eh
Kinetic Energy	1314.12402994	Eh
Virial Ratio	2.00336513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52929	25.97791	-2.55139
y	-19.14384	20.10392	0.96008
z	4.90932	-4.11135	0.79797
μ [Debye]			7.21982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.5462224	Eh
Dispersion correction	-0.01947878	Eh
Final Single Point Energy	-1318.56570118	Eh
CPCM Dielectric	-0.10841713	Eh
Nuclear Repulsion	1710.15419043	Eh

Report data

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