triadimefon_CONF20_water

Title:	triadimefon_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205804
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_CONF20_water
Cl	5.154394	-2.097975	0.093683
O	0.289446	1.156373	-0.150031
O	-1.055120	-0.609555	-1.600878
N	-1.830237	1.853436	0.238783
N	-2.215943	2.548109	1.315793
N	-3.136968	3.395468	-0.547468
C	-2.604229	-1.312586	0.096554
C	-1.518463	-0.437381	-0.502362
C	-0.946871	0.728667	0.345692
C	-1.920955	-2.239563	1.116698
C	-3.680564	-0.490730	0.812926
C	-3.245883	-2.152816	-1.003470
C	1.376092	0.341930	-0.052915
C	-2.386863	2.374121	-0.863017
C	2.490735	0.735434	-0.787356
C	1.433212	-0.799496	0.734614
C	-2.996458	3.453267	0.793879
C	3.653727	-0.010133	-0.739929
C	2.599785	-1.552101	0.776570
C	3.701002	-1.156580	0.040808
H	-0.903357	0.467340	1.406434
H	-1.137971	-2.844521	0.657936
H	-1.492714	-1.694916	1.960014
H	-2.666706	-2.921205	1.528014
H	-3.297048	0.060993	1.670745
H	-4.441110	-1.171999	1.196012
H	-4.181215	0.210652	0.143374
H	-4.030919	-2.774673	-0.572105
H	-2.530373	-2.817492	-1.486936
H	-3.705902	-1.530969	-1.772567
H	-2.218413	1.992076	-1.857585
H	2.446502	1.627639	-1.397932
H	0.601763	-1.127323	1.342566
H	-3.489133	4.192401	1.404812
H	4.514360	0.303625	-1.314371
H	2.633516	-2.440631	1.391413

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	1.732446
O2	C9	1.398983
O2	C13	1.361451
O3	C8	1.204603
N4	C9	1.434179
N4	C14	1.339742
N4	N5	1.338391
N5	C17	1.304189
N6	C17	1.349924
N6	C14	1.305901
C7	C10	1.538455
C7	C11	1.532036
C7	C12	1.525700
C7	C8	1.517752
C8	C9	1.550994
C9	H21	1.093325
C10	H23	1.091427
C10	H24	1.090853
C10	H22	1.090642
C11	H27	1.091278
C11	H26	1.090556
C11	H25	1.089650
C12	H30	1.090789
C12	H28	1.090442
C12	H29	1.089719
C13	C15	1.391646
C13	C16	1.387919
C14	H31	1.078656
C15	C18	1.382270
C15	H32	1.082030
C16	C19	1.388909
C16	H33	1.080918
C17	H34	1.078094
C18	C20	1.387849
C18	H35	1.081257
C19	C20	1.382194
C19	H36	1.081044

Solvation input


CPCM Dielectric	-0.03045423Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.10217321	Eh
Nuclear Repulsion	1690.42305308	Eh
Electronic Energy	-3008.52522629	Eh
One Electron Energy	-5159.31197408	Eh
Two Electron Energy	2150.78674779	Eh
Potential Energy	-2631.92832969	Eh
Kinetic Energy	1313.82615648	Eh
Virial Ratio	2.00325463
Dispersion correction	-0.019272310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25922	28.23453	-1.02469
y	-7.08489	5.96193	-1.12297
z	3.74867	-2.62299	1.12569
μ [Debye]			4.80810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10217321	Eh
Final Single Point Energy	-1318.12144552
CPCM Dielectric	-0.03045423	Eh
Nuclear Repulsion	1690.42305308	Eh
Dispersion correction	-0.019272310	Eh

Report data

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