triadimenol_RS_CONF4_octanol

Title:	triadimenol_RS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205689
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF4_octanol
Cl	-5.660794	-0.189622	0.216792
O	2.020029	-2.303228	-0.793790
O	0.077671	-0.562512	-0.895461
N	1.238514	1.177727	0.106464
N	1.086181	1.830149	1.263119
N	1.507507	3.268511	-0.397928
C	3.581991	-0.993007	0.427087
C	2.359790	-0.969686	-0.518821
C	1.095692	-0.259455	0.020991
C	4.706037	-1.744455	-0.297463
C	4.095123	0.415741	0.735934
C	3.265999	-1.711768	1.740236
C	1.485521	2.050713	-0.878095
C	-1.232192	-0.439546	-0.555518
C	1.259981	3.078203	0.914572
C	-2.137722	-0.885048	-1.514990
C	-1.696844	0.086220	0.643396
C	-3.497603	-0.810630	-1.281077
C	-3.064603	0.158313	0.877026
C	-3.956451	-0.287457	-0.080434
H	2.663753	-0.446706	-1.439807
H	0.851636	-0.612443	1.026786
H	4.459026	-2.788287	-0.487114
H	4.946754	-1.277400	-1.255954
H	5.614852	-1.728800	0.307126
H	5.063011	0.347516	1.236866
H	3.442169	0.972903	1.406195
H	4.246187	1.008519	-0.169104
H	2.513144	-1.189274	2.334248
H	4.164636	-1.769125	2.357557
H	2.917628	-2.732504	1.580283
H	1.373320	-2.322587	-1.505934
H	1.634642	1.765086	-1.907603
H	1.203977	3.883118	1.630586
H	-1.772698	-1.295328	-2.447972
H	-1.031645	0.458177	1.410205
H	-4.191194	-1.161685	-2.033023
H	-3.419625	0.571509	1.811315

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	1.732830
O2	C8	1.403346
O2	H32	0.962162
O3	C9	1.402888
O3	C14	1.358831
N4	C9	1.446788
N4	C13	1.338833
N4	N5	1.336679
N5	C15	1.307414
N6	C15	1.349127
N6	C13	1.309227
C7	C8	1.545659
C7	C10	1.533990
C7	C11	1.530772
C7	C12	1.529977
C8	C9	1.547181
C8	H21	1.101870
C9	H22	1.093521
C10	H24	1.093065
C10	H25	1.091658
C10	H23	1.089297
C11	H28	1.092383
C11	H26	1.091968
C11	H27	1.089049
C12	H29	1.092081
C12	H30	1.091752
C12	H31	1.090344
C13	H33	1.078752
C14	C16	1.392495
C14	C17	1.389146
C15	H34	1.078750
C16	C18	1.381857
C16	H35	1.082602
C17	C19	1.389441
C17	H36	1.081128
C18	C20	1.387730
C18	H37	1.081541
C19	C20	1.382329
C19	H38	1.081512

Solvation input


CPCM Dielectric	-0.02426098Eh
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	-1319.32842519	Eh
Nuclear Repulsion	1724.17745920	Eh
Electronic Energy	-3043.50588439	Eh
One Electron Energy	-5228.46566192	Eh
Two Electron Energy	2184.95977754	Eh
Potential Energy	-2634.25755538	Eh
Kinetic Energy	1314.92913020	Eh
Virial Ratio	2.00334565
Dispersion correction	-0.020250520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.35701	-39.51880	0.83821
y	-7.51372	6.81459	-0.69913
z	3.25557	-3.89444	-0.63887
μ [Debye]			3.21469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32842519	Eh
CPCM Dielectric	-0.02426098	Eh
Nuclear Repulsion	1724.1774592	Eh
Dispersion correction	-0.020250520	Eh

Report data

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