triadimenol_RR_CONF11_water

Title:	triadimenol_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467013
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_CONF11_water
Cl	-5.401513	1.102339	0.434064
O	2.580865	-1.015164	-1.691137
O	-0.069641	-0.862451	-1.008950
N	1.246439	0.695052	0.106617
N	1.881136	1.437987	-0.808492
N	1.196088	2.780716	0.764886
C	3.240812	-1.767150	0.581361
C	2.129176	-1.575058	-0.476870
C	0.935707	-0.730200	-0.043768
C	3.961452	-0.475646	0.968901
C	2.639560	-2.417141	1.828633
C	4.268618	-2.738716	-0.012068
C	0.827253	1.541573	1.037404
C	-1.314198	-0.397969	-0.639368
C	1.851742	2.683579	-0.383254
C	-2.016916	-1.000170	0.394610
C	-1.857417	0.667398	-1.338699
C	-3.277801	-0.534480	0.729068
C	-3.124531	1.129148	-1.013583
C	-3.821623	0.526460	0.020864
H	1.698684	-2.570926	-0.651398
H	0.596109	-1.038029	0.946770
H	3.335073	0.205829	1.546537
H	4.818645	-0.716594	1.600187
H	4.348197	0.059907	0.100487
H	1.978902	-1.744437	2.377832
H	3.435544	-2.709067	2.514855
H	2.072855	-3.317655	1.581316
H	3.798640	-3.663677	-0.353830
H	5.006886	-3.004618	0.745282
H	4.819736	-2.307275	-0.850160
H	3.206193	-1.613706	-2.114322
H	0.265710	1.215652	1.899112
H	2.316125	3.489751	-0.927749
H	-1.595383	-1.837626	0.936392
H	-1.302776	1.132131	-2.143441
H	-3.829159	-1.003598	1.532205
H	-3.553066	1.956943	-1.561572
H	2.349839	0.997130	-1.600287

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	1.731596
O2	H32	0.963521
O2	C8	1.411364
O3	C9	1.399925
O3	C14	1.378861
N4	C13	1.326152
N4	C9	1.466463
N4	N5	1.338737
N5	C15	1.316507
N5	H39	1.020283
N6	C15	1.325724
N6	C13	1.321280
C7	C12	1.533781
C7	C11	1.529601
C7	C8	1.546767
C7	C10	1.528886
C8	C9	1.525035
C8	H21	1.098880
C9	H22	1.091444
C10	H25	1.091115
C10	H23	1.091065
C10	H24	1.091493
C11	H27	1.090739
C11	H26	1.091155
C11	H28	1.092358
C12	H30	1.090561
C12	H31	1.091911
C12	H29	1.092352
C13	H33	1.078933
C14	C16	1.387649
C14	C17	1.385337
C15	H34	1.077979
C16	H35	1.082844
C16	C18	1.385121
C17	H36	1.082226
C17	C19	1.387260
C18	C20	1.386683
C18	H37	1.081248
C19	C20	1.385370
C19	H38	1.081286

Solvation input


CPCM Dielectric	-0.11636053Eh
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	-1319.76361263	Eh
Nuclear Repulsion	1765.80829575	Eh
Electronic Energy	-3085.57190838	Eh
One Electron Energy	-5289.72824224	Eh
Two Electron Energy	2204.15633386	Eh
Potential Energy	-2635.01838699	Eh
Kinetic Energy	1315.25477436	Eh
Virial Ratio	2.00342811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.17796	-34.92016	4.25780
y	-16.94028	16.84050	-0.09978
z	4.69178	-5.04595	-0.35417
μ [Debye]			10.86280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76361263	Eh
Dispersion correction	-0.021807	Eh
Final Single Point Energy	-1319.78541964	Eh
CPCM Dielectric	-0.11636053	Eh
Nuclear Repulsion	1765.80829575	Eh

Report data

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