triadimenol_RR_CONF28_water

Title:	triadimenol_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205730
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF28_water
Cl	-5.638031	-0.023371	0.465944
O	2.508988	-1.105981	-1.687560
O	0.039129	-1.072040	-0.544885
N	1.088288	0.946567	-0.028932
N	1.321019	1.475235	-1.237158
N	1.066032	3.094725	0.291023
C	3.666910	-0.775881	0.466189
C	2.374919	-1.174447	-0.289376
C	1.085481	-0.483820	0.181774
C	4.736696	-1.804617	0.083639
C	4.199984	0.613045	0.105862
C	3.439320	-0.857551	1.976788
C	0.938599	1.925642	0.867084
C	-1.255561	-0.784930	-0.237319
C	1.298478	2.759387	-0.992918
C	-1.680555	-0.229923	0.963074
C	-2.190487	-1.109970	-1.215973
C	-3.032654	0.004611	1.176258
C	-3.537477	-0.885206	-1.000461
C	-3.952271	-0.320597	0.196600
H	2.205650	-2.231502	-0.055595
H	0.967338	-0.644073	1.256095
H	5.660666	-1.610433	0.631034
H	4.419985	-2.822229	0.324852
H	4.971722	-1.770512	-0.980282
H	3.576183	1.428711	0.470994
H	4.339349	0.740831	-0.968521
H	5.180727	0.749880	0.565372
H	4.390454	-0.762820	2.502801
H	2.999074	-1.813439	2.270395
H	2.794265	-0.061184	2.353540
H	2.481001	-0.178680	-1.958184
H	0.749064	1.748587	1.914090
H	1.455696	3.485664	-1.774057
H	-0.997139	0.012291	1.764137
H	-1.861093	-1.544777	-2.150182
H	-3.352429	0.439369	2.112760
H	-4.253487	-1.144358	-1.767815

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	1.732823
O2	C8	1.406265
O2	H32	0.966389
O3	C9	1.403171
O3	C14	1.361342
N4	C9	1.445826
N4	N5	1.339203
N4	C13	1.335604
N5	C15	1.307367
N6	C15	1.347215
N6	C13	1.309519
C7	C8	1.548862
C7	C10	1.532672
C7	C11	1.530725
C7	C12	1.529829
C8	C9	1.536749
C8	H21	1.095751
C9	H22	1.092614
C10	H24	1.092714
C10	H23	1.091361
C10	H25	1.090105
C11	H28	1.091664
C11	H27	1.090894
C11	H26	1.089844
C12	H30	1.092586
C12	H31	1.091897
C12	H29	1.091018
C13	H33	1.078654
C14	C17	1.391942
C14	C16	1.389099
C15	H34	1.078134
C16	C18	1.388750
C16	H35	1.080475
C17	C19	1.382514
C17	H36	1.081806
C18	C20	1.382456
C18	H37	1.080882
C19	C20	1.387008
C19	H38	1.081047

Solvation input


CPCM Dielectric	-0.03443900Eh
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	-1319.32108197	Eh
Nuclear Repulsion	1737.13857172	Eh
Electronic Energy	-3056.45965368	Eh
One Electron Energy	-5254.55290996	Eh
Two Electron Energy	2198.09325627	Eh
Potential Energy	-2634.27835897	Eh
Kinetic Energy	1314.95727700	Eh
Virial Ratio	2.00331859
Dispersion correction	-0.020760219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.20902	-40.23419	0.97483
y	-5.47637	5.09433	-0.38204
z	5.38670	-3.74362	1.64308
μ [Debye]			4.95225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32108197	Eh
Final Single Point Energy	-1319.34184219
CPCM Dielectric	-0.034439	Eh
Nuclear Repulsion	1737.13857172	Eh
Dispersion correction	-0.020760219	Eh

Report data

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