triadimefon_CONF11_water

Title:	triadimefon_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205807
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF11_water
Cl	5.175539	-2.062799	0.368781
O	0.323576	1.130324	-0.410760
O	-0.995054	-0.971525	-1.307703
N	-1.803795	1.862418	-0.065443
N	-2.315117	2.651484	0.888698
N	-3.146084	3.195408	-1.125327
C	-2.580890	-1.198442	0.476966
C	-1.448689	-0.526127	-0.284814
C	-0.872409	0.814005	0.237827
C	-2.583346	-0.840156	1.963807
C	-3.904264	-0.746364	-0.164348
C	-2.434995	-2.713955	0.319921
C	1.414413	0.349466	-0.172403
C	-2.312966	2.197811	-1.258739
C	1.483163	-0.614656	0.825784
C	2.513752	0.576849	-0.993962
C	-3.112307	3.426028	0.204261
C	2.645074	-1.356464	0.991522
C	3.671597	-0.160035	-0.825851
C	3.730245	-1.129087	0.165852
H	-0.758784	0.806062	1.323625
H	-1.649170	-1.116273	2.457591
H	-2.769224	0.218393	2.149394
H	-3.381882	-1.390904	2.461655
H	-4.724586	-1.309624	0.282517
H	-3.918475	-0.934247	-1.238684
H	-4.113221	0.311115	0.003197
H	-1.498340	-3.074844	0.748456
H	-2.474796	-3.027161	-0.722314
H	-3.250186	-3.211395	0.846050
H	-2.049205	1.706068	-2.182689
H	0.663032	-0.814984	1.503107
H	2.462324	1.329794	-1.769684
H	-3.695740	4.195518	0.684563
H	2.685660	-2.107215	1.768468
H	4.519180	0.021914	-1.472061

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	1.732591
O2	C9	1.396819
O2	C13	1.362527
O3	C8	1.204353
N4	C9	1.434790
N4	C14	1.340037
N4	N5	1.339575
N5	C17	1.305329
N6	C17	1.349863
N6	C14	1.306554
C7	C11	1.538498
C7	C12	1.530597
C7	C10	1.529402
C7	C8	1.521248
C8	C9	1.549583
C9	H21	1.091756
C10	H22	1.092130
C10	H23	1.090651
C10	H24	1.090337
C11	H27	1.090869
C11	H25	1.090815
C11	H26	1.090734
C12	H28	1.091424
C12	H30	1.090319
C12	H29	1.089007
C13	C16	1.391118
C13	C15	1.389473
C14	H31	1.079382
C15	C18	1.388447
C15	H32	1.082364
C16	C19	1.382702
C16	H33	1.082273
C17	H34	1.078517
C18	C20	1.382399
C18	H35	1.081166
C19	C20	1.387795
C19	H36	1.081245

Solvation input


CPCM Dielectric	-0.02900298Eh
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	-1318.10125933	Eh
Nuclear Repulsion	1692.03540194	Eh
Electronic Energy	-3010.13666127	Eh
One Electron Energy	-5162.57245533	Eh
Two Electron Energy	2152.43579406	Eh
Potential Energy	-2631.91542478	Eh
Kinetic Energy	1313.81416545	Eh
Virial Ratio	2.00326309
Dispersion correction	-0.019377498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52973	28.58471	-0.94503
y	-5.33836	4.67642	-0.66194
z	5.61356	-4.40765	1.20591
μ [Debye]			4.24218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10125933	Eh
Final Single Point Energy	-1318.12063683
CPCM Dielectric	-0.02900298	Eh
Nuclear Repulsion	1692.03540194	Eh
Dispersion correction	-0.019377498	Eh

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