tebuconazole_CONF147_octanol

Title:	tebuconazole_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433653
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF147_octanol
Cl	4.911935	3.750137	-0.616681
O	-2.107233	-0.850679	1.668738
N	-1.439033	-2.836057	-0.133910
N	-0.336714	-3.276819	-0.747128
N	-0.853590	-4.614769	0.968218
C	-2.111260	-0.437983	0.318589
C	-3.423319	0.399992	0.123172
C	-0.867186	0.417625	0.020380
C	-2.178044	-1.686072	-0.610074
C	-4.640608	-0.353344	0.678456
C	-3.338272	1.732586	0.876431
C	-3.675409	0.699582	-1.358496
C	0.495197	-0.284434	0.093361
C	1.609597	0.710897	-0.076713
C	-1.739305	-3.650076	0.882549
C	2.119276	1.414700	1.011296
C	2.137754	0.977638	-1.336774
C	-0.017471	-4.337381	-0.050025
C	3.130728	2.350687	0.855951
C	3.148801	1.910676	-1.514064
C	3.639411	2.589904	-0.410826
H	-0.849750	1.250665	0.726047
H	-0.962797	0.860354	-0.973282
H	-3.209467	-2.009740	-0.736580
H	-1.796638	-1.456118	-1.602852
H	-5.540314	0.242174	0.510181
H	-4.564588	-0.527273	1.751840
H	-4.816169	-1.317615	0.197183
H	-2.613960	2.421391	0.441169
H	-3.084883	1.592414	1.928199
H	-4.306720	2.235232	0.841088
H	-2.854139	1.247519	-1.823527
H	-3.853274	-0.198951	-1.951989
H	-4.566826	1.321767	-1.460182
H	0.579907	-1.048108	-0.678634
H	0.628162	-0.797250	1.051003
H	-1.204493	-1.007938	1.961450
H	-2.602257	-3.514993	1.514130
H	1.729898	1.229573	2.005534
H	1.761578	0.445340	-2.202399
H	0.847168	-4.936636	-0.290104
H	3.518803	2.881322	1.715124
H	3.549609	2.098195	-2.501235

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	1.734311
O2	H37	0.961951
O2	C6	1.411820
N3	C9	1.447527
N3	C15	1.336405
N3	N4	1.336194
N4	C18	1.308687
N5	C18	1.346424
N5	C15	1.312426
C6	C9	1.557113
C6	C7	1.569041
C6	C8	1.539063
C7	C10	1.535463
C7	C12	1.532528
C7	C11	1.533114
C8	H23	1.092023
C8	C13	1.534373
C8	H22	1.091891
C9	H25	1.088098
C9	H24	1.088392
C10	H26	1.091984
C10	H27	1.090038
C10	H28	1.091908
C11	H29	1.090199
C11	H30	1.090903
C11	H31	1.091693
C12	H32	1.091317
C12	H34	1.091823
C12	H33	1.091436
C13	H36	1.094412
C13	H35	1.089197
C13	C14	1.503827
C14	C17	1.392068
C14	C16	1.392435
C15	H38	1.077881
C16	C19	1.386809
C16	H39	1.083696
C17	C20	1.387158
C17	H40	1.083585
C18	H41	1.079048
C19	H42	1.081829
C19	C21	1.385896
C20	H43	1.081812
C20	C21	1.385346

Solvation input


CPCM Dielectric	-0.02542735Eh
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	-1322.73637207	Eh
Nuclear Repulsion	1816.58222124	Eh
Electronic Energy	-3139.31859331	Eh
One Electron Energy	-5414.32394632	Eh
Two Electron Energy	2275.00535302	Eh
Potential Energy	-2640.90045725	Eh
Kinetic Energy	1318.16408518	Eh
Virial Ratio	2.00346868
Dispersion correction	-0.023227343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.76793	37.35590	-1.41203
y	-4.13044	4.88227	0.75183
z	1.21662	-1.59204	-0.37542
μ [Debye]			4.17661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73637207	Eh
Final Single Point Energy	-1322.75959941
CPCM Dielectric	-0.02542735	Eh
Nuclear Repulsion	1816.58222124	Eh
Dispersion correction	-0.023227343	Eh

Report data

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