triadimefon_CONF12_octanol

Title:	triadimefon_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205818
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_CONF12_octanol
Cl	5.599113	-0.269923	0.256582
O	-0.141371	-0.607651	-0.863868
O	-2.595682	-0.746135	-1.748958
N	-1.235812	1.186288	0.178034
N	-1.113692	1.780459	1.370494
N	-1.473036	3.298666	-0.233651
C	-3.495545	-1.329044	0.402275
C	-2.457300	-0.784978	-0.554907
C	-1.132745	-0.252581	0.039218
C	-3.740253	-0.346161	1.552965
C	-4.801414	-1.586829	-0.340309
C	-2.946346	-2.650857	0.961168
C	1.172169	-0.489779	-0.521613
C	-1.447697	2.107912	-0.773447
C	1.636382	-0.023709	0.701400
C	2.075372	-0.883615	-1.504527
C	-1.266141	3.043172	1.075887
C	3.004102	0.039642	0.937426
C	3.435373	-0.818209	-1.268051
C	3.894810	-0.355551	-0.042988
H	-0.950563	-0.646263	1.042481
H	-4.519247	-0.749485	2.202475
H	-2.862485	-0.187300	2.179967
H	-4.084785	0.626242	1.196786
H	-5.537000	-2.006931	0.348051
H	-4.679425	-2.295122	-1.159824
H	-5.224696	-0.667681	-0.749015
H	-3.674938	-3.078374	1.652178
H	-2.015636	-2.522765	1.516653
H	-2.769574	-3.382806	0.171284
H	-1.570478	1.871660	-1.818858
H	0.972652	0.304999	1.489054
H	1.709577	-1.244881	-2.457180
H	-1.225590	3.812477	1.831089
H	3.358900	0.404810	1.891646
H	4.128712	-1.127348	-2.038310

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	1.732548
O2	C9	1.387250
O2	C13	1.362505
O3	C8	1.202670
N4	C9	1.449219
N4	C14	1.341493
N4	N5	1.337876
N5	C17	1.305557
N6	C17	1.350175
N6	C14	1.307638
C7	C12	1.536610
C7	C10	1.532980
C7	C11	1.524197
C7	C8	1.513327
C8	C9	1.546246
C9	H21	1.093029
C10	H22	1.091497
C10	H24	1.091391
C10	H23	1.090342
C11	H25	1.091518
C11	H27	1.091348
C11	H26	1.090030
C12	H29	1.091418
C12	H28	1.091381
C12	H30	1.091290
C13	C16	1.391762
C13	C15	1.388696
C14	H31	1.078784
C15	C18	1.389381
C15	H32	1.081196
C16	C19	1.381956
C16	H33	1.082528
C17	H34	1.078798
C18	C20	1.382299
C18	H35	1.081557
C19	C20	1.387773
C19	H36	1.081473

Solvation input


CPCM Dielectric	-0.02427446Eh
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	-1318.11157760	Eh
Nuclear Repulsion	1680.68986878	Eh
Electronic Energy	-2998.80144638	Eh
One Electron Energy	-5139.86706153	Eh
Two Electron Energy	2141.06561516	Eh
Potential Energy	-2631.92351392	Eh
Kinetic Energy	1313.81193632	Eh
Virial Ratio	2.00327265
Dispersion correction	-0.018463716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68976	33.66051	-1.02925
y	-9.53722	8.27839	-1.25883
z	6.42247	-5.27110	1.15137
μ [Debye]			5.06429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.1115776	Eh
Final Single Point Energy	-1318.13004132
CPCM Dielectric	-0.02427446	Eh
Nuclear Repulsion	1680.68986878	Eh
Dispersion correction	-0.018463716	Eh

Report data

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