triadimenol_RR_CONF20_octanol

Title:	triadimenol_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205763
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF20_octanol
Cl	-5.392232	-0.671224	0.718830
O	3.619249	0.601723	-0.087427
O	0.298049	-0.552892	-0.662788
N	1.155671	1.592385	-0.466013
N	1.106059	2.614116	0.390714
N	1.073399	3.357271	-1.719255
C	3.000945	-1.620757	0.533648
C	2.640965	-0.379734	-0.314602
C	1.250809	0.220610	-0.001529
C	1.936386	-2.715268	0.425431
C	4.317221	-2.184750	-0.011644
C	3.189127	-1.254314	2.007984
C	1.139295	2.048574	-1.723445
C	-1.006771	-0.510859	-0.285853
C	1.057675	3.651636	-0.403700
C	-1.534664	0.368749	0.651376
C	-1.835960	-1.436932	-0.912733
C	-2.888152	0.312654	0.959809
C	-3.182709	-1.488359	-0.607275
C	-3.703978	-0.610521	0.332697
H	2.627106	-0.685573	-1.370836
H	1.081194	0.263974	1.078581
H	1.705373	-2.968640	-0.610864
H	2.305402	-3.624253	0.905050
H	1.001966	-2.457827	0.925504
H	4.227161	-2.464298	-1.064442
H	4.602111	-3.083503	0.538967
H	5.138857	-1.473906	0.075767
H	3.997927	-0.539321	2.159175
H	3.436291	-2.149446	2.582163
H	2.285740	-0.836143	2.457846
H	3.748820	1.119994	-0.886325
H	1.168302	1.409340	-2.592253
H	1.001273	4.659126	-0.022000
H	-0.931916	1.114278	1.151671
H	-1.421269	-2.121370	-1.641716
H	-3.292396	1.000441	1.690015
H	-3.816800	-2.213302	-1.099156

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	1.732912
O2	C8	1.404246
O2	H32	0.961057
O3	C9	1.394030
O3	C14	1.358824
N4	C9	1.451400
N4	C13	1.337726
N4	N5	1.334308
N5	C15	1.307625
N6	C15	1.348178
N6	C13	1.310362
C7	C8	1.545720
C7	C11	1.532323
C7	C12	1.530804
C7	C10	1.530670
C8	C9	1.546273
C8	H21	1.099709
C9	H22	1.094206
C10	H24	1.091999
C10	H23	1.091546
C10	H25	1.090637
C11	H26	1.092997
C11	H27	1.091830
C11	H28	1.089966
C12	H31	1.092406
C12	H30	1.091803
C12	H29	1.090060
C13	H33	1.079022
C14	C17	1.392172
C14	C16	1.389525
C15	H34	1.078848
C16	C18	1.389319
C16	H35	1.081394
C17	C19	1.381913
C17	H36	1.082516
C18	C20	1.382423
C18	H37	1.081511
C19	C20	1.387757
C19	H38	1.081462

Solvation input


CPCM Dielectric	-0.02642257Eh
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	-1319.32802548	Eh
Nuclear Repulsion	1726.17203842	Eh
Electronic Energy	-3045.50006390	Eh
One Electron Energy	-5232.51843764	Eh
Two Electron Energy	2187.01837374	Eh
Potential Energy	-2634.26871732	Eh
Kinetic Energy	1314.94069184	Eh
Virial Ratio	2.00333653
Dispersion correction	-0.020296244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.39841	-33.52529	0.87312
y	-13.20336	11.90245	-1.30091
z	3.00235	-3.55154	-0.54919
μ [Debye]			4.21993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32802548	Eh
CPCM Dielectric	-0.02642257	Eh
Nuclear Repulsion	1726.17203842	Eh
Dispersion correction	-0.020296244	Eh

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