triadimenol_RR_CONF5_water

Title:	triadimenol_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205719
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF5_water
Cl	-5.641548	-0.225735	0.382262
O	2.708495	-0.607916	-1.698950
O	0.074054	-0.901508	-0.719072
N	1.104606	1.068836	-0.045486
N	1.116489	1.868752	1.027698
N	1.015152	3.083376	-0.852845
C	3.588948	-1.017094	0.572546
C	2.391495	-1.055564	-0.401845
C	1.097434	-0.376598	0.085119
C	4.726556	-1.823075	-0.064028
C	4.093398	0.396650	0.866848
C	3.198311	-1.697610	1.885271
C	1.034492	1.809073	-1.158206
C	-1.230767	-0.689839	-0.392588
C	1.071959	3.060499	0.493633
C	-2.159047	-1.185985	-1.304199
C	-1.667831	-0.046145	0.758285
C	-3.513819	-1.047808	-1.068164
C	-3.030095	0.094127	0.992877
C	-3.944015	-0.404769	0.083710
H	2.121119	-2.112129	-0.503601
H	0.927092	-0.591254	1.142235
H	4.405932	-2.832670	-0.330464
H	5.122658	-1.350688	-0.963574
H	5.554360	-1.917755	0.640383
H	4.328225	0.968046	-0.035875
H	5.019004	0.341831	1.442496
H	3.386672	0.980348	1.454305
H	2.795344	-2.698583	1.716028
H	2.460427	-1.132125	2.456279
H	4.075557	-1.802241	2.525335
H	3.272575	0.171373	-1.643886
H	0.977348	1.399648	-2.153118
H	1.074910	3.951939	1.100563
H	-1.816848	-1.687604	-2.200002
H	-0.987249	0.358067	1.494014
H	-4.224911	-1.439640	-1.782231
H	-3.361653	0.597818	1.890326

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	1.732860
O2	C8	1.408318
O2	H32	0.963592
O3	C9	1.403410
O3	C14	1.361600
N4	C9	1.451340
N4	N5	1.338555
N4	C13	1.338287
N5	C15	1.306702
N6	C15	1.347870
N6	C13	1.310522
C7	C8	1.544283
C7	C10	1.532639
C7	C11	1.529626
C7	C12	1.529361
C8	C9	1.540364
C8	H21	1.095348
C9	H22	1.092057
C10	H23	1.092277
C10	H25	1.091063
C10	H24	1.090518
C11	H26	1.093867
C11	H27	1.091385
C11	H28	1.088701
C12	H29	1.092233
C12	H30	1.091007
C12	H31	1.090958
C13	H33	1.077378
C14	C16	1.392444
C14	C17	1.389200
C15	H34	1.078442
C16	C18	1.382104
C16	H35	1.082213
C17	C19	1.389415
C17	H36	1.080683
C18	C20	1.387581
C18	H37	1.081238
C19	C20	1.382292
C19	H38	1.081226

Solvation input


CPCM Dielectric	-0.02892318Eh
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	-1319.31877391	Eh
Nuclear Repulsion	1729.86887606	Eh
Electronic Energy	-3049.18764997	Eh
One Electron Energy	-5240.04427209	Eh
Two Electron Energy	2190.85662212	Eh
Potential Energy	-2634.26429329	Eh
Kinetic Energy	1314.94551939	Eh
Virial Ratio	2.00332581
Dispersion correction	-0.020440619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.94841	-39.39156	1.55685
y	-7.69891	6.69263	-1.00628
z	5.35778	-4.69587	0.66191
μ [Debye]			5.00322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31877391	Eh
CPCM Dielectric	-0.02892318	Eh
Nuclear Repulsion	1729.86887606	Eh
Dispersion correction	-0.020440619	Eh

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