triadimenol_RS_CONF32_octanol

Title:	triadimenol_RS_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205690
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF32_octanol
Cl	-5.427963	-0.595464	0.232283
O	3.039039	0.018830	-1.275181
O	0.375787	-0.443886	-0.553536
N	1.168583	1.641779	0.075463
N	1.327028	2.501327	1.083958
N	1.100460	3.595277	-0.854727
C	2.960985	-1.760522	0.382819
C	2.684166	-0.275290	0.052746
C	1.252152	0.207798	0.307060
C	2.404524	-2.102470	1.765695
C	2.392439	-2.731671	-0.653756
C	4.484391	-1.929021	0.416192
C	1.042432	2.304064	-1.078803
C	-0.960775	-0.418543	-0.306913
C	1.278952	3.660376	0.479109
C	-1.742129	-1.177174	-1.174122
C	-1.563261	0.292903	0.723799
C	-3.113414	-1.233727	-1.011118
C	-2.941652	0.233165	0.886849
C	-3.708897	-0.526787	0.023958
H	3.290177	0.313088	0.755259
H	0.993602	0.057665	1.359241
H	2.732803	-1.391833	2.528862
H	1.313021	-2.134599	1.784778
H	2.750913	-3.089593	2.077711
H	1.303734	-2.755187	-0.663028
H	2.731384	-3.744940	-0.426347
H	2.734380	-2.498847	-1.662968
H	4.750955	-2.962112	0.647260
H	4.943977	-1.295539	1.179081
H	4.942591	-1.682069	-0.542748
H	3.688820	0.725914	-1.282510
H	0.896117	1.825711	-2.033579
H	1.373262	4.588825	1.020655
H	-1.273254	-1.728451	-1.979293
H	-1.001030	0.907732	1.413279
H	-3.709432	-1.828357	-1.689954
H	-3.402211	0.790576	1.691087

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	1.733004
O2	C8	1.405643
O2	H32	0.960332
O3	C9	1.390443
O3	C14	1.359361
N4	C9	1.454965
N4	C13	1.336737
N4	N5	1.334537
N5	C15	1.308262
N6	C15	1.347299
N6	C13	1.311796
C7	C8	1.546445
C7	C12	1.533060
C7	C11	1.529988
C7	C10	1.529354
C8	C9	1.532551
C8	H21	1.098618
C9	H22	1.093834
C10	H23	1.093250
C10	H24	1.092142
C10	H25	1.091674
C11	H27	1.092388
C11	H28	1.090706
C11	H26	1.088998
C12	H30	1.092940
C12	H29	1.091662
C12	H31	1.091100
C13	H33	1.077881
C14	C16	1.392152
C14	C17	1.389788
C15	H34	1.078974
C16	C18	1.382097
C16	H35	1.082613
C17	C19	1.389286
C17	H36	1.081435
C18	C20	1.387713
C18	H37	1.081499
C19	C20	1.382307
C19	H38	1.081490

Solvation input


CPCM Dielectric	-0.02595342Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1319.32948660	Eh
Nuclear Repulsion	1730.52912192	Eh
Electronic Energy	-3049.85860852	Eh
One Electron Energy	-5241.42265937	Eh
Two Electron Energy	2191.56405086	Eh
Potential Energy	-2634.27500460	Eh
Kinetic Energy	1314.94551800	Eh
Virial Ratio	2.00333395
Dispersion correction	-0.020281487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.85373	-33.44207	1.41166
y	-14.02577	13.09768	-0.92809
z	3.72761	-3.16348	0.56414
μ [Debye]			4.52724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3294866	Eh
CPCM Dielectric	-0.02595342	Eh
Nuclear Repulsion	1730.52912192	Eh
Dispersion correction	-0.020281487	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License