triadimefon_CONF10_water

Title:	triadimefon_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433063
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF10_water
Cl	5.690409	0.043213	0.145356
O	-0.038459	-0.697671	-0.831292
O	-2.327785	-1.515074	-1.552319
N	-1.259581	1.022999	0.177760
N	-1.191170	1.689512	1.336438
N	-1.703432	3.080329	-0.347532
C	-3.537812	-1.157872	0.484480
C	-2.321604	-1.086081	-0.427754
C	-1.035456	-0.405243	0.088869
C	-4.344636	-2.404075	0.114268
C	-3.156285	-1.223699	1.963683
C	-4.400946	0.089612	0.228255
C	1.272215	-0.483708	-0.520191
C	-1.571118	1.865719	-0.814721
C	2.176278	-0.826453	-1.521338
C	1.731281	0.026831	0.686209
C	-1.465413	2.913063	0.970346
C	3.533862	-0.666591	-1.319395
C	3.097177	0.185325	0.888175
C	3.988668	-0.159816	-0.110279
H	-0.795701	-0.757327	1.095558
H	-4.716370	-2.367631	-0.908697
H	-3.755632	-3.315111	0.231704
H	-5.208010	-2.482719	0.776010
H	-2.505575	-2.072486	2.180569
H	-4.061444	-1.348110	2.558784
H	-2.668168	-0.316388	2.319346
H	-3.930660	1.010199	0.573215
H	-5.338865	-0.011982	0.776191
H	-4.645875	0.202449	-0.827970
H	-1.682940	1.562605	-1.844047
H	1.814597	-1.222739	-2.460919
H	1.064700	0.314312	1.486957
H	-1.492360	3.722254	1.682459
H	4.227723	-0.937662	-2.102978
H	3.448884	0.582546	1.830106

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	1.732770
O2	C13	1.363976
O2	C9	1.387881
O3	C8	1.203628
N4	N5	1.338452
N4	C9	1.448450
N4	C14	1.338750
N5	C17	1.306258
N6	C14	1.308071
N6	C17	1.349605
C7	C8	1.522001
C7	C11	1.529032
C7	C10	1.530047
C7	C12	1.538463
C8	C9	1.544220
C9	H21	1.093100
C10	H23	1.091194
C10	H22	1.089023
C10	H24	1.090643
C11	H25	1.091285
C11	H26	1.090383
C11	H27	1.089939
C12	H28	1.089792
C12	H29	1.090985
C12	H30	1.090107
C13	C15	1.391797
C13	C16	1.388090
C14	H31	1.078839
C15	C18	1.381800
C15	H32	1.081974
C16	C19	1.389814
C16	H33	1.080820
C17	H34	1.078249
C18	C20	1.387671
C18	H35	1.081168
C19	C20	1.382313
C19	H36	1.081072

Solvation input


CPCM Dielectric	-0.02938615Eh
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	-1318.10210719	Eh
Nuclear Repulsion	1683.14915476	Eh
Electronic Energy	-3001.25126195	Eh
One Electron Energy	-5144.75909095	Eh
Two Electron Energy	2143.50782901	Eh
Potential Energy	-2631.91817198	Eh
Kinetic Energy	1313.81606479	Eh
Virial Ratio	2.00326228
Dispersion correction	-0.018895615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.19918	35.07272	-1.12647
y	-7.02469	6.31134	-0.71335
z	6.71871	-5.51826	1.20045
μ [Debye]			4.56029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10210719	Eh
Final Single Point Energy	-1318.1210028
CPCM Dielectric	-0.02938615	Eh
Nuclear Repulsion	1683.14915476	Eh
Dispersion correction	-0.018895615	Eh

Report data

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