triadimenol_RR_CONF8_water

Title:	triadimenol_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467023
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF8_water
Cl	-5.568408	0.968528	0.335103
O	2.537844	-0.878788	-1.813980
O	-0.091294	-0.713663	-0.908820
N	1.321309	0.696518	0.287650
N	1.883663	1.520013	-0.605387
N	1.594533	2.648093	1.236111
C	3.320494	-1.773444	0.296740
C	2.110699	-1.496936	-0.619445
C	0.961198	-0.694603	0.005429
C	4.163570	-0.535769	0.613558
C	2.833844	-2.403874	1.602864
C	4.205960	-2.791777	-0.430226
C	1.149836	1.413343	1.390131
C	-1.344631	-0.304225	-0.533480
C	2.052038	2.681099	-0.007828
C	-2.187720	0.064202	-1.574922
C	-1.801338	-0.275186	0.776812
C	-3.489608	0.451352	-1.312492
C	-3.105590	0.121143	1.040103
C	-3.941686	0.480514	-0.001451
H	1.658265	-2.473923	-0.832565
H	0.694799	-1.119997	0.972752
H	3.656218	0.175336	1.266603
H	5.063858	-0.847323	1.146380
H	4.493288	-0.011188	-0.283967
H	2.169311	-3.251540	1.420354
H	2.308286	-1.693252	2.243549
H	3.685985	-2.773790	2.174910
H	4.638397	-2.386286	-1.344986
H	3.646924	-3.692802	-0.692143
H	5.032606	-3.093059	0.214833
H	1.931664	-1.110104	-2.526845
H	0.704428	1.001661	2.282220
H	2.505987	3.525387	-0.500908
H	-1.826399	0.041122	-2.594821
H	-1.183952	-0.568306	1.614889
H	-4.141014	0.732344	-2.128624
H	-3.457207	0.140358	2.062495
H	2.201070	1.171014	-1.509863

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731372
O2	C8	1.411196
O2	H32	0.963918
O3	C14	1.370902
O3	C9	1.394257
N4	N5	1.338619
N4	C13	1.326162
N4	C9	1.464427
N5	H39	1.020110
N5	C15	1.316643
N6	C13	1.321395
N6	C15	1.325815
C7	C8	1.542548
C7	C11	1.529781
C7	C12	1.532818
C7	C10	1.530683
C8	H21	1.097552
C8	C9	1.534783
C9	H22	1.089790
C10	H25	1.090619
C10	H24	1.091551
C10	H23	1.090662
C11	H28	1.090971
C11	H27	1.091637
C11	H26	1.092452
C12	H29	1.090051
C12	H30	1.092231
C12	H31	1.090970
C13	H33	1.078746
C14	C17	1.387908
C14	C16	1.389654
C15	H34	1.077970
C16	H35	1.082257
C16	C18	1.383354
C17	C19	1.388334
C17	H36	1.081415
C18	H37	1.081368
C18	C20	1.387103
C19	H38	1.081337
C19	C20	1.383126

Solvation input


CPCM Dielectric	-0.12044847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.76465455	Eh
Nuclear Repulsion	1755.44356793	Eh
Electronic Energy	-3075.20822248	Eh
One Electron Energy	-5268.56737180	Eh
Two Electron Energy	2193.35914933	Eh
Potential Energy	-2635.00434816	Eh
Kinetic Energy	1315.23969362	Eh
Virial Ratio	2.00344041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.10889	-35.67290	3.43599
y	-16.51675	16.74306	0.22631
z	2.36193	-2.83583	-0.47390
μ [Debye]			8.83500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76465455	Eh
Dispersion correction	-0.02142302	Eh
Final Single Point Energy	-1319.78607756	Eh
CPCM Dielectric	-0.12044847	Eh
Nuclear Repulsion	1755.44356793	Eh

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