triadimenol_RR_CONF35_gas

Title:	triadimenol_RR_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205781
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_CONF35_gas
Cl	-5.376212	0.278396	0.547794
O	3.548546	0.452741	-0.395390
O	0.262451	-0.933577	-0.476465
N	1.006600	1.267154	-0.686193
N	1.402489	1.455194	-1.951805
N	0.283544	3.249624	-1.209704
C	3.108193	-1.522908	0.844361
C	2.609949	-0.574169	-0.269268
C	1.197710	0.005674	-0.011551
C	3.366980	-0.764320	2.148993
C	2.114849	-2.656387	1.109405
C	4.423045	-2.146795	0.363223
C	0.331585	2.347067	-0.265510
C	-1.048648	-0.643242	-0.223296
C	0.953552	2.657444	-2.219215
C	-1.831950	-0.102969	-1.232693
C	-1.600519	-0.897277	1.024923
C	-3.167982	0.178504	-0.998016
C	-2.935383	-0.613986	1.264826
C	-3.712290	-0.075200	0.251190
H	2.527843	-1.160316	-1.196796
H	1.041917	0.219914	1.053041
H	2.456991	-0.326412	2.566147
H	3.757017	-1.448853	2.904388
H	4.094016	0.035693	2.020100
H	2.565544	-3.382040	1.788805
H	1.841087	-3.186160	0.196277
H	1.193696	-2.313896	1.581211
H	4.814099	-2.831701	1.117473
H	5.184378	-1.393548	0.168496
H	4.274705	-2.722088	-0.553172
H	3.395346	0.897307	-1.235442
H	-0.100663	2.425184	0.720388
H	1.119775	3.127002	-3.176150
H	-1.394939	0.092673	-2.203456
H	-0.995338	-1.334594	1.809115
H	-3.780343	0.599535	-1.782990
H	-3.369813	-0.817247	2.233734

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	1.726743
O2	C8	1.396931
O2	H32	0.962703
O3	C9	1.404652
O3	C14	1.366517
N4	C9	1.443259
N4	C13	1.341205
N4	N5	1.339351
N5	C15	1.310900
N6	C15	1.348592
N6	C13	1.307065
C7	C8	1.545484
C7	C12	1.532829
C7	C10	1.531173
C7	C11	1.530279
C8	C9	1.548243
C8	H21	1.100281
C9	H22	1.097053
C10	H23	1.092639
C10	H24	1.091483
C10	H25	1.088676
C11	H26	1.091459
C11	H27	1.090600
C11	H28	1.090149
C12	H31	1.092129
C12	H29	1.091289
C12	H30	1.088544
C13	H33	1.079322
C14	C17	1.388217
C14	C16	1.387206
C15	H34	1.078814
C16	C18	1.385381
C16	H35	1.082421
C17	C19	1.385521
C17	H36	1.082796
C18	C20	1.386056
C18	H37	1.080943
C19	C20	1.386121
C19	H38	1.081123

Total SCF energy

	Value	Units
Total Energy	-1319.30325514	Eh
Nuclear Repulsion	1741.50566061	Eh
Electronic Energy	-3060.80891576	Eh
One Electron Energy	-5263.19688006	Eh
Two Electron Energy	2202.38796430	Eh
Potential Energy	-2634.26771033	Eh
Kinetic Energy	1314.96445518	Eh
Virial Ratio	2.00329956
Dispersion correction	-0.020838782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05523	-34.88115	0.17409
y	-13.79296	13.20890	-0.58405
z	7.74175	-7.31788	0.42387
μ [Debye]			1.88691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30325514	Eh
Final Single Point Energy	-1319.32409393
Nuclear Repulsion	1741.50566061	Eh
Dispersion correction	-0.020838782	Eh

Report data

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