triadimefon_CONF8_octanol

Title:	triadimefon_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205811
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF8_octanol
Cl	5.586437	-0.003071	0.266537
O	-0.139708	-0.663985	-0.776716
O	-2.624543	-0.783749	-1.678094
N	-1.270389	1.214890	0.062681
N	-1.262906	1.912532	1.204340
N	-1.473318	3.279778	-0.554085
C	-3.407112	-1.497283	0.480349
C	-2.445858	-0.851863	-0.490982
C	-1.146760	-0.228844	0.073432
C	-2.693511	-2.682292	1.148068
C	-3.817318	-0.469737	1.543797
C	-4.641623	-1.992528	-0.264936
C	1.169334	-0.469354	-0.452050
C	-1.396313	2.045747	-0.982075
C	2.084181	-0.978397	-1.368808
C	1.617625	0.179504	0.690610
C	-1.390417	3.143059	0.786103
C	3.441450	-0.839617	-1.149511
C	2.982915	0.317739	0.908824
C	3.885652	-0.187561	-0.007956
H	-0.971104	-0.509923	1.114493
H	-1.839445	-2.379666	1.755508
H	-3.391142	-3.190732	1.815082
H	-2.346031	-3.411408	0.414497
H	-2.979410	-0.107607	2.140588
H	-4.518876	-0.937733	2.235898
H	-4.316701	0.394375	1.102570
H	-5.335327	-2.452601	0.439958
H	-4.391987	-2.742824	-1.015956
H	-5.171830	-1.180214	-0.763626
H	-1.419480	1.718289	-2.009273
H	1.729862	-1.486088	-2.256745
H	0.944101	0.595665	1.427171
H	-1.422045	3.975845	1.471009
H	4.143502	-1.239197	-1.868433
H	3.326080	0.827738	1.798496

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	1.732643
O2	C9	1.387895
O2	C13	1.362674
O3	C8	1.202415
N4	C9	1.449057
N4	C14	1.340782
N4	N5	1.337963
N5	C17	1.305901
N6	C17	1.349692
N6	C14	1.308410
C7	C10	1.536008
C7	C11	1.534614
C7	C12	1.524708
C7	C8	1.511311
C8	C9	1.547376
C9	H21	1.092551
C10	H24	1.091091
C10	H23	1.090921
C10	H22	1.090869
C11	H27	1.091217
C11	H26	1.090966
C11	H25	1.090590
C12	H28	1.090765
C12	H30	1.090718
C12	H29	1.090547
C13	C15	1.391587
C13	C16	1.388400
C14	H31	1.078379
C15	C18	1.381858
C15	H32	1.082462
C16	C19	1.389512
C16	H33	1.081363
C17	H34	1.078716
C18	C20	1.387674
C18	H35	1.081383
C19	C20	1.382298
C19	H36	1.081378

Solvation input


CPCM Dielectric	-0.02380960Eh
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	-1318.11154727	Eh
Nuclear Repulsion	1679.91747682	Eh
Electronic Energy	-2998.02902409	Eh
One Electron Energy	-5138.32812591	Eh
Two Electron Energy	2140.29910182	Eh
Potential Energy	-2631.92541875	Eh
Kinetic Energy	1313.81387148	Eh
Virial Ratio	2.00327115
Dispersion correction	-0.018382705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.80964	32.90495	-0.90469
y	-11.36142	9.99939	-1.36204
z	6.97488	-5.75238	1.22250
μ [Debye]			5.18932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11154727	Eh
CPCM Dielectric	-0.0238096	Eh
Nuclear Repulsion	1679.91747682	Eh
Dispersion correction	-0.018382705	Eh

Report data

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