tebuconazole_CONF130_octanol

Title:	tebuconazole_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206510
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF130_octanol
Cl	4.844947	4.521955	-0.771397
O	-1.162840	-0.944145	1.774018
N	-1.927445	-3.162288	0.099294
N	-2.793916	-3.690942	-0.768214
N	-2.914132	-4.755835	1.195259
C	-1.343487	-0.712165	0.389645
C	-2.780230	-0.137058	0.100330
C	-0.259251	0.271693	-0.103774
C	-1.056165	-2.068041	-0.271536
C	-3.876970	-0.886852	0.869797
C	-2.863630	1.333339	0.542438
C	-3.115358	-0.197219	-1.392900
C	1.194096	-0.200370	0.032394
C	2.139658	0.950985	-0.164872
C	-2.007300	-3.808650	1.264025
C	2.653865	1.253105	-1.422432
C	2.481926	1.780200	0.900766
C	-3.363166	-4.640771	-0.068773
C	3.484913	2.346681	-1.619623
C	3.311123	2.877273	0.725547
C	3.806252	3.152231	-0.539528
H	-0.358361	1.193423	0.474289
H	-0.444488	0.551257	-1.143789
H	-1.093296	-1.984894	-1.355158
H	-0.043293	-2.374631	-0.012052
H	-4.028864	-1.907660	0.526373
H	-4.829401	-0.373089	0.721133
H	-3.693736	-0.912631	1.943696
H	-2.575202	1.485939	1.586279
H	-3.894523	1.680880	0.456193
H	-2.256120	1.999123	-0.070649
H	-4.072755	0.294987	-1.577033
H	-2.375096	0.311973	-2.012802
H	-3.212370	-1.220641	-1.756965
H	1.423480	-0.976385	-0.700228
H	1.351716	-0.636868	1.021379
H	-1.280862	-0.117183	2.253497
H	-1.396779	-3.565960	2.117929
H	2.407033	0.625468	-2.270548
H	2.097626	1.569167	1.891857
H	-4.128828	-5.275223	-0.487957
H	3.875671	2.562456	-2.604963
H	3.567038	3.506393	1.567488

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	C21	1.734588
O2	C6	1.415251
O2	H37	0.963169
N3	C9	1.447073
N3	N4	1.335222
N3	C15	1.334451
N4	C18	1.309747
N5	C18	1.346346
N5	C15	1.313100
C6	C7	1.574383
C6	C8	1.544994
C6	C9	1.535615
C7	C11	1.537687
C7	C10	1.535288
C7	C12	1.531557
C8	C13	1.534146
C8	H23	1.092749
C8	H22	1.092504
C9	H25	1.089605
C9	H24	1.087441
C10	H27	1.092327
C10	H28	1.089724
C10	H26	1.087686
C11	H29	1.093655
C11	H30	1.091313
C11	H31	1.090052
C12	H32	1.092145
C12	H33	1.091578
C12	H34	1.090572
C13	C14	1.502870
C13	H36	1.092459
C13	H35	1.091582
C14	C17	1.392957
C14	C16	1.391813
C15	H38	1.077398
C16	C19	1.387600
C16	H39	1.083584
C17	C20	1.386304
C17	H40	1.083736
C18	H41	1.079112
C19	C21	1.385198
C19	H42	1.081733
C20	C21	1.386063
C20	H43	1.081734

Solvation input


CPCM Dielectric	-0.02680283Eh
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	-1322.73797499	Eh
Nuclear Repulsion	1799.62521923	Eh
Electronic Energy	-3122.36319423	Eh
One Electron Energy	-5380.40788886	Eh
Two Electron Energy	2258.04469463	Eh
Potential Energy	-2640.90542297	Eh
Kinetic Energy	1318.16744798	Eh
Virial Ratio	2.00346733
Dispersion correction	-0.023319589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.10030	30.37344	0.27314
y	-9.16439	10.36583	1.20145
z	1.60560	-1.65362	-0.04802
μ [Debye]			3.13413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73797499	Eh
Final Single Point Energy	-1322.76129458
CPCM Dielectric	-0.02680283	Eh
Nuclear Repulsion	1799.62521923	Eh
Dispersion correction	-0.023319589	Eh

Report data

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