triadimenol_RR_CONF4_water

Title:	triadimenol_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467021
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_CONF4_water
Cl	-5.563589	0.953410	0.052752
O	2.556628	-0.658855	-1.731332
O	-0.030981	-0.688068	-0.981066
N	1.242419	0.647128	0.433432
N	1.726362	1.607882	-0.362536
N	1.372470	2.494784	1.595916
C	3.339303	-1.739284	0.353727
C	2.173518	-1.427241	-0.613975
C	0.963669	-0.723761	-0.004713
C	4.308355	-2.656634	-0.401985
C	4.111280	-0.502694	0.817385
C	2.805855	-2.501940	1.567442
C	1.029197	1.219101	1.610726
C	-1.303919	-0.301406	-0.652926
C	1.805333	2.705700	0.360761
C	-2.083209	0.142762	-1.714698
C	-1.837152	-0.358069	0.627322
C	-3.396712	0.521658	-1.503416
C	-3.152592	0.031793	0.840548
C	-3.923758	0.467771	-0.221468
H	1.771156	-2.399809	-0.931087
H	0.657115	-1.249628	0.899868
H	4.794767	-2.154222	-1.240839
H	5.101729	-2.992438	0.267043
H	3.802853	-3.545495	-0.786131
H	4.443189	0.116753	-0.016655
H	5.007897	-0.819592	1.353197
H	3.547860	0.122671	1.510831
H	2.215735	-1.869237	2.233059
H	3.637200	-2.892431	2.156021
H	2.186591	-3.352012	1.271410
H	3.116340	-1.186733	-2.310758
H	0.629791	0.672994	2.451186
H	2.177196	3.635043	-0.039072
H	-1.662563	0.186907	-2.710915
H	-1.273803	-0.716678	1.478186
H	-3.997339	0.862748	-2.335504
H	-3.562565	-0.014204	1.840002
H	2.024155	1.410021	-1.315855

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	1.732076
O2	C8	1.409141
O2	H32	0.963155
O3	C9	1.394227
O3	C14	1.370239
N4	C13	1.326136
N4	N5	1.338213
N4	C9	1.465950
N5	H39	1.018159
N5	C15	1.317042
N6	C13	1.321145
N6	C15	1.325694
C7	C8	1.546891
C7	C12	1.529482
C7	C10	1.533523
C7	C11	1.529733
C8	H21	1.099247
C8	C9	1.526374
C9	H22	1.090311
C10	H23	1.092104
C10	H25	1.092325
C10	H24	1.090782
C11	H26	1.090642
C11	H27	1.091531
C11	H28	1.090592
C12	H30	1.090891
C12	H29	1.091605
C12	H31	1.092586
C13	H33	1.078949
C14	C17	1.388014
C14	C16	1.389942
C15	H34	1.077881
C16	H35	1.082285
C16	C18	1.383290
C17	H36	1.081634
C17	C19	1.388467
C18	H37	1.081418
C18	C20	1.387109
C19	H38	1.081250
C19	C20	1.382987

Solvation input


CPCM Dielectric	-0.11924502Eh
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	-1319.76327933	Eh
Nuclear Repulsion	1758.20139264	Eh
Electronic Energy	-3077.96467197	Eh
One Electron Energy	-5274.48999905	Eh
Two Electron Energy	2196.52532708	Eh
Potential Energy	-2635.00282832	Eh
Kinetic Energy	1315.23954899	Eh
Virial Ratio	2.00343947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.17368	-35.96967	4.20401
y	-16.51073	16.56341	0.05268
z	3.52724	-3.60697	-0.07972
μ [Debye]			10.68850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76327933	Eh
Dispersion correction	-0.0214259	Eh
Final Single Point Energy	-1319.78470523	Eh
CPCM Dielectric	-0.11924502	Eh
Nuclear Repulsion	1758.20139264	Eh

Report data

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