triadimefon_CONF2_octanol

Title:	triadimefon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205817
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF2_octanol
Cl	5.431641	-0.453734	0.459518
O	-0.294916	-0.396636	-0.774801
O	-3.216943	-0.011727	-1.234038
N	-1.336565	1.541124	0.009332
N	-1.399775	2.286504	1.118596
N	-1.479986	3.576923	-0.708176
C	-2.957466	-1.873962	0.263258
C	-2.565682	-0.563862	-0.387373
C	-1.260254	0.107304	0.094906
C	-3.532674	-1.504383	1.642286
C	-4.027571	-2.570149	-0.571714
C	-1.754070	-2.803882	0.443916
C	1.022361	-0.360087	-0.418882
C	-1.391574	2.323953	-1.075781
C	1.520027	0.323342	0.682145
C	1.883190	-1.067576	-1.250857
C	-1.485871	3.498031	0.638890
C	2.882560	0.288861	0.950569
C	3.239234	-1.096116	-0.984227
C	3.733362	-0.417337	0.120637
H	-1.051852	-0.129911	1.142351
H	-2.803527	-1.009009	2.286528
H	-4.404061	-0.853693	1.555979
H	-3.847063	-2.414260	2.156007
H	-4.927284	-1.964754	-0.679682
H	-4.317525	-3.504599	-0.089377
H	-3.663797	-2.815429	-1.570687
H	-1.289995	-3.065528	-0.507364
H	-2.091335	-3.730727	0.909874
H	-0.984058	-2.391670	1.098072
H	-1.348335	1.952816	-2.086828
H	0.888174	0.898679	1.345283
H	1.489645	-1.598256	-2.108261
H	-1.550257	4.361186	1.282668
H	3.265336	0.823280	1.809140
H	3.901825	-1.650035	-1.635105

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	1.732142
O2	C9	1.393637
O2	C13	1.365003
O3	C8	1.202429
N4	C9	1.438397
N4	C14	1.339148
N4	N5	1.337929
N5	C17	1.305882
N6	C17	1.349387
N6	C14	1.308772
C7	C10	1.539211
C7	C12	1.531519
C7	C11	1.525444
C7	C8	1.514324
C8	C9	1.545056
C9	H21	1.094003
C10	H22	1.091833
C10	H24	1.091158
C10	H23	1.090945
C11	H27	1.091073
C11	H26	1.090834
C11	H25	1.089791
C12	H30	1.091218
C12	H29	1.090828
C12	H28	1.090302
C13	C16	1.390593
C13	C15	1.388167
C14	H31	1.077881
C15	C18	1.389150
C15	H32	1.081667
C16	C19	1.382303
C16	H33	1.082423
C17	H34	1.078718
C18	C20	1.382522
C18	H35	1.081326
C19	C20	1.387670
C19	H36	1.081432

Solvation input


CPCM Dielectric	-0.02372614Eh
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	-1318.11246905	Eh
Nuclear Repulsion	1682.09730737	Eh
Electronic Energy	-3000.20977641	Eh
One Electron Energy	-5142.54118735	Eh
Two Electron Energy	2142.33141094	Eh
Potential Energy	-2631.92843184	Eh
Kinetic Energy	1313.81596279	Eh
Virial Ratio	2.00327025
Dispersion correction	-0.018487422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.60184	28.39324	-0.20861
y	-15.16804	13.13672	-2.03132
z	4.11251	-3.28621	0.82630
μ [Debye]			5.59919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11246905	Eh
Final Single Point Energy	-1318.13095647
CPCM Dielectric	-0.02372614	Eh
Nuclear Repulsion	1682.09730737	Eh
Dispersion correction	-0.018487422	Eh

Report data

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