triadimefon_CONF10_octanol

Title:	triadimefon_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465963
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_CONF10_octanol
Cl	4.850027	-0.709085	-1.439378
O	-0.197881	0.098083	1.427563
O	-2.260738	-0.161466	-1.277139
N	-1.661942	1.673997	0.535081
N	-0.639206	2.539474	0.507078
N	-2.493085	3.507322	-0.085148
C	-2.044639	-2.156698	0.023425
C	-1.899691	-0.667792	-0.246707
C	-1.461301	0.263705	0.921260
C	-1.886540	-2.917807	-1.292146
C	-1.076221	-2.723238	1.060677
C	-3.485749	-2.320748	0.545793
C	0.926249	-0.069793	0.660946
C	-2.791146	2.244396	0.179172
C	2.029752	-0.528620	1.370326
C	1.030328	0.196645	-0.695879
C	-1.162116	3.657436	0.122833
C	3.238571	-0.723839	0.728974
C	2.242806	-0.014219	-1.341272
C	3.338482	-0.467967	-0.630553
H	-2.145645	0.075228	1.753594
H	-0.893050	-2.775130	-1.721087
H	-2.015861	-3.985132	-1.108761
H	-2.624799	-2.621248	-2.036275
H	-0.036027	-2.648381	0.742679
H	-1.295472	-3.784324	1.187418
H	-1.178557	-2.262771	2.043512
H	-3.650265	-1.787723	1.484329
H	-3.673390	-3.378892	0.734663
H	-4.222542	-1.973930	-0.179543
H	-3.767840	1.790433	0.130375
H	1.942978	-0.731512	2.430104
H	0.214413	0.587206	-1.285275
H	-0.628564	4.583036	-0.013726
H	4.092412	-1.077054	1.290900
H	2.319182	0.194898	-2.399544
H	-3.151048	4.222612	-0.377111

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	1.731215
O2	C13	1.370968
O2	C9	1.371132
O3	C8	1.203541
N4	C14	1.314202
N4	C9	1.475911
N4	N5	1.340083
N5	C17	1.292640
N6	C14	1.324269
N6	H37	1.014789
N6	C17	1.355459
C7	C8	1.520139
C7	C12	1.541616
C7	C10	1.528074
C7	C11	1.527970
C8	C9	1.556926
C9	H21	1.093906
C10	H23	1.090659
C10	H24	1.089358
C10	H22	1.091499
C11	H27	1.090168
C11	H25	1.090289
C11	H26	1.090889
C12	H28	1.091802
C12	H29	1.091123
C12	H30	1.090532
C13	C16	1.386649
C13	C15	1.389770
C14	H31	1.078144
C15	H32	1.082508
C15	C18	1.382276
C16	C19	1.389640
C16	H33	1.079649
C17	H34	1.077061
C18	C20	1.386999
C18	H35	1.081465
C19	H36	1.081436
C19	C20	1.382575

Solvation input


CPCM Dielectric	-0.10916485Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.55004739	Eh
Nuclear Repulsion	1738.67367650	Eh
Electronic Energy	-3057.22372389	Eh
One Electron Energy	-5236.32901584	Eh
Two Electron Energy	2179.10529195	Eh
Potential Energy	-2632.66080214	Eh
Kinetic Energy	1314.11075475	Eh
Virial Ratio	2.00337817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.43011	20.69192	-5.73820
y	-13.19325	17.28845	4.09520
z	5.22689	-3.95395	1.27294
μ [Debye]			18.20856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.55004739	Eh
Dispersion correction	-0.02036172	Eh
Final Single Point Energy	-1318.57040911	Eh
CPCM Dielectric	-0.10916485	Eh
Nuclear Repulsion	1738.6736765	Eh

Report data

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