triadimenol_RS_CONF17_water

Title:	triadimenol_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205682
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_RS_CONF17_water
Cl	-5.684012	-0.136722	0.235391
O	1.966598	-2.343050	-0.866427
O	0.042131	-0.570731	-0.929445
N	1.224396	1.109871	0.154350
N	1.105946	1.717358	1.340572
N	1.627150	3.203278	-0.257379
C	3.591320	-0.952588	0.333748
C	2.322123	-1.016284	-0.554868
C	1.060620	-0.320164	0.001394
C	4.668819	-1.803605	-0.349993
C	4.147895	0.469630	0.451654
C	3.331129	-1.506831	1.735727
C	1.533071	2.008191	-0.784856
C	-1.263530	-0.439828	-0.576047
C	1.359982	2.964773	1.042441
C	-1.713359	0.014539	0.657726
C	-2.184571	-0.801420	-1.556651
C	-3.077830	0.103183	0.904088
C	-3.541614	-0.711798	-1.310412
C	-3.983180	-0.257333	-0.076042
H	2.567699	-0.544403	-1.513685
H	0.808712	-0.713753	0.990517
H	4.412075	-2.861350	-0.388916
H	4.856039	-1.464831	-1.371718
H	5.608268	-1.718304	0.198761
H	3.560063	1.113374	1.103302
H	4.242500	0.953215	-0.522886
H	5.148142	0.428057	0.886686
H	4.260737	-1.524720	2.306728
H	2.957287	-2.533730	1.725074
H	2.622393	-0.899894	2.301754
H	1.897101	-2.854153	-0.051897
H	1.673680	1.760990	-1.824998
H	1.345882	3.737999	1.793981
H	-1.037804	0.315395	1.445609
H	-1.835659	-1.157428	-2.517049
H	-3.417561	0.460346	1.866314
H	-4.245755	-0.997489	-2.079705

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	1.733311
O2	C8	1.408465
O2	H32	0.964114
O3	C9	1.402343
O3	C14	1.358962
N4	C9	1.447487
N4	N5	1.337981
N4	C13	1.335802
N5	C15	1.307463
N6	C15	1.348256
N6	C13	1.309701
C7	C8	1.550663
C7	C10	1.533863
C7	C11	1.531790
C7	C12	1.529846
C8	C9	1.544474
C8	H21	1.096499
C9	H22	1.093953
C10	H24	1.092585
C10	H25	1.091316
C10	H23	1.089154
C11	H27	1.092031
C11	H28	1.091547
C11	H26	1.088392
C12	H30	1.092883
C12	H31	1.091360
C12	H29	1.091116
C13	H33	1.078320
C14	C17	1.393072
C14	C16	1.389601
C15	H34	1.078374
C16	C18	1.389364
C16	H35	1.080578
C17	C19	1.382111
C17	H36	1.082056
C18	C20	1.382131
C18	H37	1.081139
C19	C20	1.387512
C19	H38	1.081317

Solvation input


CPCM Dielectric	-0.03248705Eh
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	-1319.31842570	Eh
Nuclear Repulsion	1725.18692125	Eh
Electronic Energy	-3044.50534695	Eh
One Electron Energy	-5230.62454839	Eh
Two Electron Energy	2186.11920145	Eh
Potential Energy	-2634.25971196	Eh
Kinetic Energy	1314.94128626	Eh
Virial Ratio	2.00332877
Dispersion correction	-0.020388593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.08089	-39.68669	1.39421
y	-7.66534	6.60876	-1.05658
z	3.72525	-3.22084	0.50441
μ [Debye]			4.62761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3184257	Eh
Final Single Point Energy	-1319.33881429
CPCM Dielectric	-0.03248705	Eh
Nuclear Repulsion	1725.18692125	Eh
Dispersion correction	-0.020388593	Eh

Report data

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