triadimenol_RS_CONF1_water

Title:	triadimenol_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433008
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF1_water
Cl	-5.371352	-0.662001	0.301353
O	3.017187	-0.133417	-1.428513
O	0.404979	-0.384212	-0.633951
N	1.246271	1.676938	0.043607
N	1.153238	2.502815	1.091063
N	1.233976	3.666307	-0.823080
C	2.997505	-1.726643	0.464085
C	2.711682	-0.300815	-0.065569
C	1.306360	0.236455	0.231912
C	2.757467	-1.762622	1.974601
C	2.159014	-2.817890	-0.205216
C	4.479259	-2.019310	0.204001
C	1.295581	2.383857	-1.088205
C	-0.925845	-0.388462	-0.353246
C	1.153377	3.678138	0.520902
C	-1.720564	-1.112674	-1.237416
C	-1.507642	0.257846	0.730371
C	-3.086045	-1.197446	-1.039669
C	-2.879706	0.168892	0.929110
C	-3.660425	-0.555694	0.048161
H	3.393560	0.363104	0.475597
H	1.059933	0.071367	1.283200
H	3.289749	-0.959434	2.489161
H	1.700823	-1.686858	2.237832
H	3.114673	-2.706976	2.387879
H	2.237880	-2.805120	-1.294820
H	1.102599	-2.763064	0.055762
H	2.517444	-3.797155	0.118010
H	4.756487	-2.975893	0.651083
H	5.123232	-1.253096	0.642387
H	4.708533	-2.079519	-0.860383
H	2.492456	-0.751316	-1.950852
H	1.362376	1.944903	-2.068991
H	1.083966	4.585047	1.100090
H	-1.268162	-1.615658	-2.081937
H	-0.933909	0.843270	1.435040
H	-3.693087	-1.764478	-1.731692
H	-3.323639	0.675080	1.775059

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	1.732824
O2	C8	1.406759
O2	H32	0.964355
O3	C14	1.360112
O3	C9	1.395505
N4	C13	1.335352
N4	N5	1.337121
N4	C9	1.453981
N5	C15	1.306318
N6	C13	1.311017
N6	C15	1.346449
C7	C12	1.532610
C7	C10	1.529893
C7	C11	1.530311
C7	C8	1.547648
C8	C9	1.533651
C8	H21	1.094809
C9	H22	1.092331
C10	H24	1.091571
C10	H25	1.090963
C10	H23	1.092340
C11	H28	1.091745
C11	H26	1.092529
C11	H27	1.089554
C12	H29	1.091691
C12	H31	1.090461
C12	H30	1.092688
C13	H33	1.076607
C14	C16	1.392055
C14	C17	1.389398
C15	H34	1.078314
C16	H35	1.082070
C16	C18	1.382327
C17	C19	1.389233
C17	H36	1.080948
C18	H37	1.081167
C18	C20	1.387491
C19	H38	1.081172
C19	C20	1.382251

Solvation input


CPCM Dielectric	-0.02790546Eh
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	-1319.32130025	Eh
Nuclear Repulsion	1728.04909226	Eh
Electronic Energy	-3047.37039252	Eh
One Electron Energy	-5236.07173944	Eh
Two Electron Energy	2188.70134692	Eh
Potential Energy	-2634.28137801	Eh
Kinetic Energy	1314.96007776	Eh
Virial Ratio	2.00331662
Dispersion correction	-0.020254713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95577	-33.29248	0.66328
y	-14.68943	12.74360	-1.94583
z	3.93412	-3.69738	0.23674
μ [Debye]			5.25990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32130025	Eh
Final Single Point Energy	-1319.34155497
CPCM Dielectric	-0.02790546	Eh
Nuclear Repulsion	1728.04909226	Eh
Dispersion correction	-0.020254713	Eh

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