triadimenol_RR_CONF20_octanol

Title:	triadimenol_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467005
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_CONF20_octanol
Cl	5.379507	-1.277411	0.312538
O	-2.535979	1.187672	-1.647216
O	0.100847	1.014727	-0.791419
N	-1.226600	-0.651321	0.130099
N	-1.756247	-1.314478	-0.904157
N	-1.220339	-2.781821	0.608465
C	-3.355471	1.690708	0.575068
C	-2.134821	1.628254	-0.366009
C	-0.942213	0.786176	0.107022
C	-4.118065	0.368475	0.690483
C	-2.909276	2.144518	1.966368
C	-4.304208	2.752001	0.005685
C	-0.893111	-1.572391	1.025758
C	1.326418	0.470614	-0.486560
C	-1.756347	-2.593705	-0.588385
C	1.890760	-0.401421	-1.403834
C	2.001801	0.807578	0.677950
C	3.147342	-0.935802	-1.164175
C	3.252042	0.263806	0.926478
C	3.815804	-0.604053	0.003552
H	-1.732753	2.647764	-0.418770
H	-0.669765	1.031504	1.135135
H	-4.411863	-0.035684	-0.279220
H	-3.565274	-0.399134	1.233941
H	-5.038493	0.535358	1.252937
H	-2.332132	1.384830	2.497172
H	-3.783052	2.359928	2.583200
H	-2.308937	3.056430	1.924210
H	-4.693709	2.477976	-0.974965
H	-3.810756	3.722261	-0.088032
H	-5.159104	2.882336	0.670871
H	-2.017564	1.637767	-2.323580
H	-0.421639	-1.320697	1.963378
H	-2.150525	-3.355609	-1.242072
H	1.358548	-0.655822	-2.311626
H	1.574580	1.501081	1.391718
H	3.593080	-1.609606	-1.883205
H	3.781317	0.526896	1.832346
H	-2.153071	-0.797007	-1.691164

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	1.730332
O2	C8	1.412987
O2	H32	0.963747
O3	C14	1.375144
O3	C9	1.395495
N4	N5	1.337905
N4	C13	1.327324
N4	C9	1.465540
N5	C15	1.317624
N5	H39	1.022069
N6	C13	1.320580
N6	C15	1.324818
C7	C8	1.542567
C7	C11	1.529951
C7	C12	1.533180
C7	C10	1.530742
C8	H21	1.097198
C8	C9	1.534656
C9	H22	1.091526
C10	H23	1.090865
C10	H24	1.090939
C10	H25	1.091509
C11	H28	1.092597
C11	H27	1.091040
C11	H26	1.091776
C12	H30	1.092558
C12	H29	1.090172
C12	H31	1.091012
C13	H33	1.079244
C14	C16	1.385756
C14	C17	1.387721
C15	H34	1.078509
C16	H35	1.082615
C16	C18	1.386361
C17	C19	1.385842
C17	H36	1.083018
C18	H37	1.081526
C18	C20	1.385816
C19	H38	1.081640
C19	C20	1.386650

Solvation input


CPCM Dielectric	-0.10333339Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.76751426	Eh
Nuclear Repulsion	1766.36101168	Eh
Electronic Energy	-3086.12852594	Eh
One Electron Energy	-5290.69351451	Eh
Two Electron Energy	2204.56498857	Eh
Potential Energy	-2635.02128363	Eh
Kinetic Energy	1315.25376937	Eh
Virial Ratio	2.00343184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.05919	35.91519	-3.14400
y	16.52182	-16.42548	0.09634
z	4.56147	-5.14429	-0.58283
μ [Debye]			8.13126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76751426	Eh
Dispersion correction	-0.02190329	Eh
Final Single Point Energy	-1319.78941755	Eh
CPCM Dielectric	-0.10333339	Eh
Nuclear Repulsion	1766.36101168	Eh

Report data

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