triadimenol_RR_CONF27_octanol

Title:	triadimenol_RR_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433041
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF27_octanol
Cl	-5.679615	0.003602	0.397774
O	2.509137	-1.255214	-1.538193
O	0.021150	-1.029544	-0.467512
N	1.138970	0.984963	-0.110857
N	1.430432	1.373415	-1.357594
N	1.159941	3.151976	-0.031644
C	3.630100	-0.818486	0.610824
C	2.335986	-1.206011	-0.148203
C	1.069072	-0.419426	0.232048
C	4.231314	0.519352	0.173288
C	3.370438	-0.795190	2.118207
C	4.656745	-1.918556	0.316354
C	0.980081	2.060849	0.668784
C	-1.274389	-0.731902	-0.196140
C	1.432079	2.677660	-1.263814
C	-2.199312	-1.214193	-1.119406
C	-1.718059	-0.026097	0.914883
C	-3.551526	-0.996129	-0.937243
C	-3.077071	0.200287	1.093803
C	-3.985684	-0.281924	0.170567
H	2.105021	-2.231890	0.163447
H	0.919755	-0.474097	1.313517
H	5.207569	0.650203	0.644965
H	4.396485	0.568866	-0.904218
H	3.633997	1.382695	0.467013
H	4.313658	-0.710308	2.661080
H	2.881600	-1.710196	2.462470
H	2.755306	0.050906	2.432220
H	4.291873	-2.902809	0.620217
H	5.582789	-1.731230	0.863022
H	4.906442	-1.970012	-0.743752
H	2.466872	-0.358333	-1.897507
H	0.748756	2.003066	1.721191
H	1.635892	3.310496	-2.113143
H	-1.853858	-1.769135	-1.982306
H	-1.044366	0.346887	1.672857
H	-4.258472	-1.379585	-1.660411
H	-3.411235	0.754787	1.960059

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	1.732787
O2	C8	1.401597
O2	H32	0.967103
O3	C14	1.356707
O3	C9	1.399917
N4	C13	1.338139
N4	N5	1.337983
N4	C9	1.447335
N5	C15	1.307613
N6	C15	1.348064
N6	C13	1.309010
C7	C11	1.529762
C7	C12	1.533254
C7	C8	1.549525
C7	C10	1.530590
C8	H21	1.096767
C8	C9	1.538953
C9	H22	1.093096
C10	H25	1.090148
C10	H24	1.091216
C10	H23	1.092097
C11	H26	1.091595
C11	H28	1.092186
C11	H27	1.093030
C12	H29	1.092803
C12	H30	1.091556
C12	H31	1.090331
C13	H33	1.079079
C14	C17	1.389020
C14	C16	1.393021
C15	H34	1.078601
C16	H35	1.082541
C16	C18	1.381745
C17	H36	1.080511
C17	C19	1.389308
C18	H37	1.081565
C18	C20	1.387741
C19	H38	1.081451
C19	C20	1.382197

Solvation input


CPCM Dielectric	-0.02859978Eh
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	-1319.32812339	Eh
Nuclear Repulsion	1733.12138505	Eh
Electronic Energy	-3052.44950844	Eh
One Electron Energy	-5246.44379532	Eh
Two Electron Energy	2193.99428688	Eh
Potential Energy	-2634.26838689	Eh
Kinetic Energy	1314.94026350	Eh
Virial Ratio	2.00333693
Dispersion correction	-0.020628168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.89516	-40.03428	0.86088
y	-5.74955	5.50980	-0.23975
z	6.61403	-5.06465	1.54938
μ [Debye]			4.54631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32812339	Eh
Final Single Point Energy	-1319.34875156
CPCM Dielectric	-0.02859978	Eh
Nuclear Repulsion	1733.12138505	Eh
Dispersion correction	-0.020628168	Eh

Report data

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