triadimefon_CONF6_water

Title:	triadimefon_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205797
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_CONF6_water
Cl	5.561233	-0.079920	0.253271
O	-0.182920	-0.654477	-0.753212
O	-2.728936	-0.660336	-1.602920
N	-1.267354	1.277626	0.022011
N	-1.304132	2.026996	1.131233
N	-1.404332	3.317211	-0.700252
C	-3.360165	-1.533033	0.548379
C	-2.481422	-0.796904	-0.431968
C	-1.172359	-0.164396	0.095674
C	-2.554525	-2.690093	1.155700
C	-3.784358	-0.553810	1.652029
C	-4.592704	-2.078786	-0.162696
C	1.135918	-0.473813	-0.442073
C	-1.328612	2.061368	-1.061437
C	1.599569	0.209095	0.673579
C	2.035784	-1.037190	-1.340982
C	-1.389674	3.236067	0.646132
C	2.967847	0.326650	0.884747
C	3.396334	-0.919808	-1.128479
C	3.856536	-0.234384	-0.013142
H	-0.985152	-0.407362	1.143649
H	-3.197941	-3.254012	1.831910
H	-2.194002	-3.376297	0.388526
H	-1.697983	-2.353722	1.740948
H	-2.943437	-0.165969	2.228019
H	-4.437451	-1.073426	2.354046
H	-4.338357	0.293972	1.246965
H	-5.224339	-2.603510	0.554750
H	-4.329387	-2.787737	-0.948149
H	-5.192279	-1.284843	-0.608568
H	-1.302606	1.692112	-2.073515
H	0.937253	0.664040	1.396472
H	1.669008	-1.569968	-2.208386
H	-1.440350	4.099243	1.290254
H	3.323607	0.861678	1.754144
H	4.088438	-1.361691	-1.831650

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	1.732289
O2	C9	1.392759
O2	C13	1.367034
O3	C8	1.204592
N4	C9	1.447024
N4	N5	1.339135
N4	C14	1.338605
N5	C17	1.305562
N6	C17	1.348907
N6	C14	1.308942
C7	C11	1.535207
C7	C10	1.535149
C7	C12	1.524017
C7	C8	1.508362
C8	C9	1.546647
C9	H21	1.091939
C10	H23	1.090600
C10	H24	1.090562
C10	H22	1.090527
C11	H27	1.090746
C11	H26	1.090577
C11	H25	1.090566
C12	H28	1.090425
C12	H29	1.090359
C12	H30	1.090247
C13	C16	1.391111
C13	C15	1.387809
C14	H31	1.077649
C15	C18	1.389459
C15	H32	1.080838
C16	C19	1.382039
C16	H33	1.082020
C17	H34	1.078209
C18	C20	1.382292
C18	H35	1.081051
C19	C20	1.387649
C19	H36	1.081073

Solvation input


CPCM Dielectric	-0.02793124Eh
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	-1318.10312802	Eh
Nuclear Repulsion	1679.76305049	Eh
Electronic Energy	-2997.86617851	Eh
One Electron Energy	-5138.04488764	Eh
Two Electron Energy	2140.17870913	Eh
Potential Energy	-2631.92385600	Eh
Kinetic Energy	1313.82072798	Eh
Virial Ratio	2.00325950
Dispersion correction	-0.018325495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07498	32.28726	-0.78771
y	-11.73723	10.22256	-1.51467
z	7.42919	-6.06834	1.36085
μ [Debye]			5.54941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10312802	Eh
Final Single Point Energy	-1318.12145352
CPCM Dielectric	-0.02793124	Eh
Nuclear Repulsion	1679.76305049	Eh
Dispersion correction	-0.018325495	Eh

Report data

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