triadimefon_CONF1_water

Title:	triadimefon_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465964
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF1_water
Cl	-5.437335	-0.134899	-0.232544
O	0.352501	-0.339520	0.648629
O	3.530483	-0.087277	0.476796
N	1.533572	1.547115	-0.056577
N	1.623055	2.390438	-1.101566
N	2.073292	3.408557	0.770059
C	2.604309	-2.151375	-0.322606
C	2.586710	-0.667721	0.006039
C	1.287265	0.127176	-0.257678
C	1.570438	-2.534779	-1.381464
C	4.003123	-2.513512	-0.829117
C	2.327253	-2.915719	0.982329
C	-0.987632	-0.240390	0.371778
C	1.817044	2.148041	1.079834
C	-1.812587	-1.028161	1.164510
C	-1.527287	0.578781	-0.608239
C	1.950668	3.525561	-0.576323
C	-3.182947	-0.997476	0.981850
C	-2.903656	0.605226	-0.792935
C	-3.721524	-0.178235	0.000308
H	0.986172	0.015770	-1.303915
H	0.542222	-2.382669	-1.051966
H	1.719139	-1.986329	-2.313187
H	1.675726	-3.595904	-1.608604
H	4.028990	-3.576157	-1.072986
H	4.774530	-2.328155	-0.082557
H	4.259957	-1.959913	-1.733702
H	2.427049	-3.985086	0.790937
H	1.321403	-2.739005	1.361525
H	3.040699	-2.648061	1.762382
H	1.822209	1.720854	2.069810
H	-1.382696	-1.668674	1.923672
H	-0.921036	1.211634	-1.241916
H	2.102212	4.444525	-1.116560
H	-3.820361	-1.615015	1.599509
H	-3.321783	1.246178	-1.556709
H	2.311042	4.144205	1.428881

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	1.732081
O2	C13	1.372017
O2	C9	1.383106
O3	C8	1.203842
N4	N5	1.345809
N4	C9	1.455107
N4	C14	1.316396
N5	C17	1.292948
N6	H37	1.015751
N6	C14	1.323074
N6	C17	1.357008
C7	C12	1.537478
C7	C11	1.531136
C7	C8	1.519719
C7	C10	1.528747
C8	C9	1.545951
C9	H21	1.094386
C10	H22	1.090383
C10	H23	1.091337
C10	H24	1.090259
C11	H27	1.091196
C11	H25	1.090576
C11	H26	1.089393
C12	H30	1.090472
C12	H28	1.090934
C12	H29	1.089381
C13	C15	1.389085
C13	C16	1.386615
C14	H31	1.078224
C15	C18	1.382821
C15	H32	1.082308
C16	H33	1.081476
C16	C19	1.388958
C17	H34	1.076716
C18	C20	1.387316
C18	H35	1.081274
C19	C20	1.382734
C19	H36	1.081203

Solvation input


CPCM Dielectric	-0.11784227Eh
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	-1318.55584624	Eh
Nuclear Repulsion	1702.17657730	Eh
Electronic Energy	-3020.73242354	Eh
One Electron Energy	-5162.52822259	Eh
Two Electron Energy	2141.79579905	Eh
Potential Energy	-2632.66096470	Eh
Kinetic Energy	1314.10511847	Eh
Virial Ratio	2.00338689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.99381	-23.66835	3.32546
y	-14.53967	18.54051	4.00084
z	-1.68514	2.72027	1.03513
μ [Debye]			13.48278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.55584624	Eh
Dispersion correction	-0.01906337	Eh
Final Single Point Energy	-1318.5749096	Eh
CPCM Dielectric	-0.11784227	Eh
Nuclear Repulsion	1702.1765773	Eh

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